943
  -OEChem-04262404303D

  4  3  0     0  0  0  0  0  0999 V2000
    1.2279    0.1876    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4515   -1.1572    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7764    0.9696    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  3   1  -1   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
943

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.69
2 -0.69
3 -0.69
4 1.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 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>
000003AF00000001

> <PUBCHEM_MMFF94_ENERGY>
6.4146

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.52

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9293365293648657186
21015797 1 9218236737769413193

> <PUBCHEM_SHAPE_MULTIPOLES>
59.73
1.07
1.07
0.5
0.33
0.13
0
-0.13
0
-0.33
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
105.309

> <PUBCHEM_SHAPE_VOLUME>
35.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$