24530
  -OEChem-05092403453D

  4  3  0     0  0  0  0  0  0999 V2000
    0.0340    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5840   -0.6391    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24530

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 0.69
2 -0.72
3 -0.37
4 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
00005FD200000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0124

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18122625230021162404

> <PUBCHEM_SHAPE_MULTIPOLES>
46.8
1.46
0.51
0.51
0.05
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
76.377

> <PUBCHEM_SHAPE_VOLUME>
32.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$