223
  -OEChem-04232402383D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9645    0.2796    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.8860   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -0.1202    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    0.7266   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
223

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.8
2 0.45
3 0.45
4 0.45
5 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 cation

> <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>
000000DF00000001

> <PUBCHEM_MMFF94_ENERGY>
0.2104

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 18410856563934756871

> <PUBCHEM_SHAPE_MULTIPOLES>
15.6
0.51
0.51
0.51
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
14.89

> <PUBCHEM_SHAPE_VOLUME>
15.6

> <PUBCHEM_COORDINATE_TYPE>
10
5
2

$$$$