14232
  -OEChem-04232414063D

 11 10  0     0  0  0  0  0  0999 V2000
    0.5045   -0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    0.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    0.5443    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -0.8665    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.7269   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    0.9483    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.7097    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.7704   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -0.6498   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14232

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.18
2 -0.73
3 0.27
4 0.28
8 0.36

> <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>
0000379800000001

> <PUBCHEM_MMFF94_ENERGY>
3.0367

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856572709314278
20096714 4 9871459928731193643
21015797 1 17978510063420149501
5460574 1 18410856551049854983

> <PUBCHEM_SHAPE_MULTIPOLES>
71.47
2.49
0.7
0.57
0.03
0.01
0
-0.04
0
-0.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
111.18

> <PUBCHEM_SHAPE_VOLUME>
52.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$