9261
  -OEChem-10271502493D

 10 10  0     0  0  0  0  0  0999 V2000
    1.4024   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.0008    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -1.1430   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    1.1438   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -2.0635    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -2.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    2.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    2.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9261

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.15
2 -0.62
3 0.16
4 0.16
5 0.16
6 0.16
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
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>
0000242D00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9403

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18411140268025887425
21015797 1 9294416430927708195
21040471 1 18338517434854055045

> <PUBCHEM_SHAPE_MULTIPOLES>
113.52
1.54
1.47
0.59
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.003

> <PUBCHEM_SHAPE_VOLUME>
64.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
