945
  -OEChem-04242420253D

  3  2  0     0  0  0  0  0  0999 V2000
   -0.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    0.6825    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
945

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.16
2 -0.42
3 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
2

> <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>
000003B100000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 18410856563940031622

> <PUBCHEM_SHAPE_MULTIPOLES>
30.31
0.88
0.5
0.5
0
0
0
0
0
0.01
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
42.481

> <PUBCHEM_SHAPE_VOLUME>
23.5

> <PUBCHEM_COORDINATE_TYPE>
10
5
2

$$$$