84878
  -OEChem-04252423413D

  2  1  0     0  0  0  0  0  0999 V2000
    0.5380    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
84878

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
2

> <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>
00014B8E00000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 18410856563940031623

> <PUBCHEM_SHAPE_MULTIPOLES>
30.31
0.79
0.5
0.5
0.01
0
0
0
0
0.01
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
45.185

> <PUBCHEM_SHAPE_VOLUME>
22.2

> <PUBCHEM_COORDINATE_TYPE>
10
5
2

$$$$