136090
  -OEChem-05191312513D

 16 20  0     0  0  0  0  0  0999 V2000
   -0.9520    0.6596   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    0.4251    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -0.8085   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.0431   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -1.0431    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.8084    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -0.4251   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.6596    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    1.1966   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.7712    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -1.4666   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.8921   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -1.8921    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    1.4665    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -0.7712   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -1.1966    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136090

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0002139A00000001

> <PUBCHEM_MMFF94_ENERGY>
68.9715

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17690894211236628807
13024252 1 12330084348043648512
137420 1 8203730965250569937
16945 1 16617809499995018733
369184 2 16116502592517854392

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
1.21
1.21
1.21
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
417.018

> <PUBCHEM_SHAPE_VOLUME>
85.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$