31369
  -OEChem-04252403153D

 10  9  0     0  0  0  0  0  0999 V2000
   -0.8207   -1.5766    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.1286    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    1.6894   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    0.6124   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    2.0491   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.3551   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -1.2155    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31369

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.14
10 0.15
2 0.14
3 -0.15
4 -0.3
5 -0.3
6 0.15
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00007A8900000001

> <PUBCHEM_MMFF94_ENERGY>
6.2156

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9293641270967028163
16714656 1 18334864878748840596
20096714 4 18336828593589065440
21015797 1 9653372875424950133
21040471 1 18338517430548479776
24536 1 18340756152381960060
29004967 10 17543068334647138659
5460574 1 9223221949370589472
5943 1 17115840962818732499

> <PUBCHEM_SHAPE_MULTIPOLES>
104.77
2.21
1.42
0.62
0.88
0.53
0
-0.19
0
-0.68
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
179.39

> <PUBCHEM_SHAPE_VOLUME>
71.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$