12231
  -OEChem-04232405103D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.5075   -0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    0.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.5880   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    0.7816   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.7817    0.8989 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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12231

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.09
2 -0.3
3 0.12
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00002FC700000001

> <PUBCHEM_MMFF94_ENERGY>
2.5861

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856547002820517
20096714 4 8430308043804307198
21015797 1 18194120952216319845
5460574 1 18410856542533792901

> <PUBCHEM_SHAPE_MULTIPOLES>
65.6
2.28
0.66
0.54
0.08
0.01
0
0.05
0
-0.05
0
-0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
103.675

> <PUBCHEM_SHAPE_VOLUME>
47.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$