126
  -OEChem-08312211363D

 15 15  0     0  0  0  0  0  0999 V2000
    3.1479   -0.2731   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -0.5295   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.2359    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    1.3492    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -1.0486    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.1063    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.1781    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -1.2198    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.4141   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.3564   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -1.9304    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    2.0535   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -2.2227    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.4533   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.6016   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.15
14 0.06
15 0.45
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000007E00000001

> <PUBCHEM_MMFF94_ENERGY>
20.1383

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410845560312979825
12032990 46 18411145722682176902
12897270 3 18409445860673160381
14325111 11 18410856572567077857
16945 1 18410575080405047876
193761 8 17618222144938915908
21040471 1 18194683889258608384
23235685 24 18410852170367887844
23402655 69 18194945367770104909
23552423 10 18044946657859633734
2748010 2 18121782999914322742
29004967 10 18408326562030811961
5084963 1 18411982463889241289

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.82
1.34
0.6
0.93
0.1
0
-0.45
0
-0.17
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.046

> <PUBCHEM_SHAPE_VOLUME>
98.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
