781
  -OEChem-04262406363D

  4  3  0     0  0  0  0  0  0999 V2000
    1.5131   -0.0002    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -0.0003    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    0.0004   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -0.1712   -1.3171 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
  2  3  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
781

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.22
2 -0.56
3 0.59
4 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
0000030D00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0063

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410855473213523748
20096714 4 9078823100311525102
21015797 1 18122344854577178540
5460574 1 18410573972477539334

> <PUBCHEM_SHAPE_MULTIPOLES>
60.61
1.97
0.62
0.62
0.18
0
0
0
0
0.08
0
0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
92.167

> <PUBCHEM_SHAPE_VOLUME>
43.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$