795
  -OEChem-05112403493D

  9  9  0     0  0  0  0  0  0999 V2000
    0.7451   -0.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.2675    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.4307    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.9350   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    1.1234   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -1.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    0.7424    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -1.8702   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    2.1949   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
795

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.03
2 -0.57
3 -0.3
4 0.04
5 0.08
6 0.27
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 1 2 4 cation
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000031B00000001

> <PUBCHEM_MMFF94_ENERGY>
0.5083

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18338802341446370673
21015797 1 9223230745331489536
21040471 1 18410575076189396737
5943 1 13961677281797930628

> <PUBCHEM_SHAPE_MULTIPOLES>
92.94
1.3
1.2
0.58
0
0.02
0
-0.02
0
0.02
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
189.355

> <PUBCHEM_SHAPE_VOLUME>
56.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$