11966278
  -OEChem-04242421403D

  6  6  0     0  0  0  0  0  0999 V2000
    0.8610   -0.9251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.9251    0.0000 N   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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11966278

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <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>
00B6974600000001

> <PUBCHEM_MMFF94_ENERGY>
12.1713

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 9079114474934476575
21015797 1 18410856563934756864
21040471 1 9295291642294382531

> <PUBCHEM_SHAPE_MULTIPOLES>
93.59
1.31
1.31
0.51
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
192.456

> <PUBCHEM_SHAPE_VOLUME>
51.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$