12228
  -OEChem-05042418093D

  7  6  0     0  0  0  0  0  0999 V2000
   -1.6299    0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -0.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    1.0725    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    1.0725   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
12228

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.49
2 -0.55
3 0.25
4 0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
1

> <PUBCHEM_CONFORMER_ID>
00002FC400000001

> <PUBCHEM_MMFF94_ENERGY>
2.6447

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856585530971108
20096714 4 18411138073450774840
21015797 1 18047756189077685510
5460574 1 18410856555381758532

> <PUBCHEM_SHAPE_MULTIPOLES>
71.47
2
0.72
0.57
0.05
0.01
0
-0.41
0
0.08
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
124.914

> <PUBCHEM_SHAPE_VOLUME>
47.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$