944
  -OEChem-05042411283D

  5  4  0     0  0  0  0  0  0999 V2000
   -0.0416   -1.3017    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    0.6377    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1387    0.5685    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.0956   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9095   -1.5016    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
944

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.39
2 -0.52
3 -0.52
4 1.03
5 0.4

> <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>
000003B000000001

> <PUBCHEM_MMFF94_ENERGY>
0.8922

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.443

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9218795315572864130
21015797 1 9007052487160757611

> <PUBCHEM_SHAPE_MULTIPOLES>
59.73
1.12
1.1
0.5
0.04
0.43
0
-0.37
0
-0.04
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
102.12

> <PUBCHEM_SHAPE_VOLUME>
37.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$