521293
  -OEChem-04232403183D

  4  3  0     0  0  0  0  0  0999 V2000
   -1.3149    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1008   -0.0001    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
521293

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.47
2 1.4
3 -0.11
4 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
0007F44D00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0301

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18338516442843158244
21015797 1 18122623031135050404

> <PUBCHEM_SHAPE_MULTIPOLES>
50.89
1.63
0.55
0.55
0.23
0
0
0
0
-0.05
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
80.745

> <PUBCHEM_SHAPE_VOLUME>
35.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$