139602
  -OEChem-04242407233D

  6  6  0     0  0  0  0  0  0999 V2000
   -1.8331    0.3586    0.4351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -1.4082   -0.4351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    1.7668   -0.4351 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -1.7667    0.4352 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    1.4081    0.4352 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -0.3586   -0.4352 S   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139602

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0002215200000001

> <PUBCHEM_MMFF94_ENERGY>
-49.4214

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18339093583257645454
18185500 45 18410572872802595639
20211469 60 17043435450576161162
20651381 6 17617943976912956357
23235685 24 17546441636357948517
241688 4 18338516451243065539
66348 1 18338517430616993089

> <PUBCHEM_SHAPE_MULTIPOLES>
146.57
2.44
2.44
0.88
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
207.183

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$