136879
  -OEChem-04262416413D

  8  8  0     0  0  0  0  0  0999 V2000
    0.7143   -0.6732    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.6727   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6726   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.6732    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -1.4498    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.4485   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -1.4485   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.4496    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136879

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.15
2 -0.15
3 -0.15
4 -0.15
5 0.15
6 0.15
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 1 2 3 4 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
000216AF00000001

> <PUBCHEM_MMFF94_ENERGY>
1.5787

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 9222967962036600833

> <PUBCHEM_SHAPE_MULTIPOLES>
82.32
1.13
1.07
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
167.094

> <PUBCHEM_SHAPE_VOLUME>
50.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$