5047209
  -OEChem-04252408523D

  2  1  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.2115   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5047209

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
1

> <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>
004D03A900000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 18410856563934756871

> <PUBCHEM_SHAPE_MULTIPOLES>
24.43
0.69
0.69
0.69
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
23.32

> <PUBCHEM_SHAPE_VOLUME>
24.4

> <PUBCHEM_COORDINATE_TYPE>
10
5
2

$$$$