12371414
  -OEChem-10012102193D

 17 17  0     1  0  0  0  0  0999 V2000
   -1.6291    1.8308    0.1859 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -1.7819   -0.1686 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    0.6736   -0.3738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3608   -0.6644    0.3674 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0586    1.2092   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -1.2382    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.0291    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    0.5283   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.5196    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    1.7675    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    1.8783   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.6943   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -1.9991    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -0.0898   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    0.0129    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    1.8391    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -1.0072    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12371414

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
16 0.18
17 0.18
2 -0.41
3 0.23
4 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00BCC5D600000002

> <PUBCHEM_MMFF94_ENERGY>
14.9847

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17908427196698149423
20096714 4 18193838132936145920
21040471 1 18266459793645326880
23552423 10 18259989271164494854
29004967 10 17903637728242278323

> <PUBCHEM_SHAPE_MULTIPOLES>
151.76
2.36
2.22
0.69
0.15
0.08
0
-0.06
0.01
-1.27
0
-0.06
0
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.05

> <PUBCHEM_SHAPE_VOLUME>
101.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$