756
  -OEChem-04232405143D

  8  7  0     0  0  0  0  0  0999 V2000
    1.3619    0.6173    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.5520   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -0.6508   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -0.5186    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   -1.2139    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.1912   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -1.4725    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.0462    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
756

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.57
3 0.34
4 0.45
7 0.06
8 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 acceptor

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000002F400000001

> <PUBCHEM_MMFF94_ENERGY>
-2.6118

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221784887725905218
20096714 4 18411420596251695736
21015797 1 9222966879736679143
5943 1 13290669507458296058

> <PUBCHEM_SHAPE_MULTIPOLES>
70.58
1.66
0.9
0.56
0
0.04
0
-0.33
0
-0.06
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
118.64

> <PUBCHEM_SHAPE_VOLUME>
47.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$