31252
  -OEChem-10271505493D

 16 16  0     0  0  0  0  0  0999 V2000
    0.7377    1.1927   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -0.0158   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.0158   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -1.1873   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    1.1873   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -0.0476    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.0476    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -2.1625   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    2.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    0.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -0.5634    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -0.5645   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    0.5629    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    0.5648   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -0.9657   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31252

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.15
2 -0.62
3 0.17
4 0.17
5 0.16
6 0.16
7 0.14
8 0.14
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>
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>
00007A1400000001

> <PUBCHEM_MMFF94_ENERGY>
18.249

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410576180074905286
21040471 1 18410856594010103427
23235685 24 18411415107251790944
23402655 69 18195226838520446037
23552423 10 18116151267223923558
29004967 10 18333739000353673361
5084963 1 18343582936409975273

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.4
1.26
0.6
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.208

> <PUBCHEM_SHAPE_VOLUME>
90.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
