104806
  -OEChem-04192420083D

  4  3  0     0  0  0  0  0  0999 V2000
   -0.5015   -0.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    0.1558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7390   -0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.4654    0.0000 N   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
  3  4  2  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
104806

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.1
2 -0.71
3 -0.3
4 0.12

> <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>
0001996600000001

> <PUBCHEM_MMFF94_ENERGY>
0.0286

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856555529445095
20096714 4 8502363438898120350
21015797 1 18194401327639191724
5460574 1 18410856546770718437

> <PUBCHEM_SHAPE_MULTIPOLES>
59.73
2.16
0.62
0.5
0.11
0
0
0.02
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
93.482

> <PUBCHEM_SHAPE_VOLUME>
42.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$