67519
  -OEChem-04262414163D

  7  7  0     0  0  0  0  0  0999 V2000
   -0.2582   -1.0357    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.0931   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -0.5949   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    0.7281    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -2.0252   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    1.9910    0.0000 H   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
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67519

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 0.57
2 -0.71
3 -0.42
4 -0.23
5 0.37
6 0.27
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 4 5 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>
2

> <PUBCHEM_CONFORMER_ID>
000107BF00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2645

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222932777685682467
20096714 4 18411423911945459673
21015797 1 9223230745331522017

> <PUBCHEM_SHAPE_MULTIPOLES>
82.97
1.22
1.14
0.54
0
0.03
0
-0.01
0
-0.01
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
164.947

> <PUBCHEM_SHAPE_VOLUME>
50.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$