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>
8184

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8185

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8186

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8187

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8188

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8189

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8190

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8191

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8192

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8193

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8157

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8110

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8084

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8174

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8130

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8121

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8113

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8172

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8144

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8146

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8083

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8088

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8111

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8100

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8133

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8102

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8127

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8161

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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
   -2.3143   -0.7963    0.0722 C   0  0  0  0  0  0
   -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
   -0.1403   -0.0546   -0.0355 C   0  0  0  0  0  0
   -0.9813    1.0511    0.0958 C   0  0  0  0  0  0
   -2.2775    0.5788    0.1386 N   0  0  0  0  0  0
   -0.6193    2.4449    0.2363 C   0  0  0  0  0  0
   -1.6270    3.3192    0.0405 N   0  0  0  0  0  0
    0.5385    2.7823    0.4884 O   0  0  0  0  0  0
   -1.5209    4.7773    0.1205 C   0  0  0  0  0  0
   -2.6490    5.5092   -0.6462 C   0  0  0  0  0  0
   -2.5630    7.0454   -0.5542 C   0  0  0  0  0  0
   -2.4413    7.5346    0.8981 C   0  0  0  0  0  0
   -1.2459    6.8793    1.6077 C   0  0  0  0  0  0
   -1.3026    5.3398    1.5506 C   0  0  0  0  0  0
   -4.4165   -1.3456    0.1542 H   0  0  0  0  0  0
    0.3054   -2.9934   -0.0702 H   0  0  0  0  0  0
   -1.5893   -4.5701   -0.0321 H   0  0  0  0  0  0
   -3.8986   -3.7664    0.0689 H   0  0  0  0  0  0
   -3.0682    1.1992    0.2338 H   0  0  0  0  0  0
   -2.5574    2.9531   -0.0947 H   0  0  0  0  0  0
   -0.6147    5.0448   -0.4291 H   0  0  0  0  0  0
   -2.6448    5.2118   -1.6960 H   0  0  0  0  0  0
   -3.6126    5.2038   -0.2348 H   0  0  0  0  0  0
   -1.7011    7.3932   -1.1258 H   0  0  0  0  0  0
   -3.4384    7.4947   -1.0248 H   0  0  0  0  0  0
   -2.3355    8.6200    0.9176 H   0  0  0  0  0  0
   -3.3602    7.3067    1.4405 H   0  0  0  0  0  0
   -0.3193    7.2224    1.1449 H   0  0  0  0  0  0
   -1.2048    7.2100    2.6462 H   0  0  0  0  0  0
   -2.1244    5.0102    2.1882 H   0  0  0  0  0  0
   -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
    1.7647    0.6638   -3.7418 C   0  0  0  0  0  0
    1.2784    1.1287   -2.3684 C   0  0  0  0  0  0
    3.9469    0.6434   -1.7932 H   0  0  0  0  0  0
    3.7302   -0.2066   -0.2714 H   0  0  0  0  0  0
    3.2542    1.4761   -0.4062 H   0  0  0  0  0  0
    2.8358   -1.7899   -2.0014 H   0  0  0  0  0  0
    1.0977   -1.8928   -1.9053 H   0  0  0  0  0  0
    2.5217   -1.3084   -4.2871 H   0  0  0  0  0  0
    0.7868   -1.2397   -4.0327 H   0  0  0  0  0  0
    2.7820    1.0162   -3.9188 H   0  0  0  0  0  0
    1.1426    1.0463   -4.5517 H   0  0  0  0  0  0
    0.1892    1.1376   -2.3598 H   0  0  0  0  0  0
    1.6036    2.1477   -2.1543 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  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
 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>
8169

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8136

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8152

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8138

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8129

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8099

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8091

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8116

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8098

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8167

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8108

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8139

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8089

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8151

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8154

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8101

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8165

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8168

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8090

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8109

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8120

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8159

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8117

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8112

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8170

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8171

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8104

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8124

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8114

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8166

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8125

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8173

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8128

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8132

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8082

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8148

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8094

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8095

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8158

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8123

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8147

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8143

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8107

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8155

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8137

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8080

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8106

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8126

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8135

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8081

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8087

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8131

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8092

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8086

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8105

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8122

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8096

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8162

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8115

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8141

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8140

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8118

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8142

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8150

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8175

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8103

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8093

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8085

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8153

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8160

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8097

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <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>
8145

> <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>
100str_copy1

> <s_m_subgroup_title>
100str

> <b_m_subgroup_collapsed>
0

$$$$
