10931
  -OEChem-10271508513D

 15 14  0     0  0  0  0  0  0999 V2000
   -2.2168    0.9407   -0.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -1.1489    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.1017   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.7635    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.3706   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    0.6923    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.0214    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    0.2793    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    1.8216    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    0.7040   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -1.6102   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.9624    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -1.6964   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    1.7598    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    0.5519   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10931

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
14 0.15
15 0.5
2 -0.57
3 -0.28
4 0.14
5 0.14
6 -0.14
7 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 7 anion
3 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002AB300000002

> <PUBCHEM_MMFF94_ENERGY>
13.1535

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343579655176631240
16714656 1 18196095671026397358
20096714 4 18410293579637440944
21040471 1 18409167688336370156
23552423 10 18261116244496630806
24536 1 18341889654185614400
29004967 10 18341900709536948952
5460574 1 9223236247174195648

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.14
1.29
0.63
0.14
0.37
0
-0.64
0.08
0.11
0.05
0.01
0.01
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.128

> <PUBCHEM_SHAPE_VOLUME>
83.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
