108196
  -OEChem-04262416593D

  4  3  0     0  0  0  0  0  0999 V2000
    1.0251    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -0.5257   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -1.2718    0.3666 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
  2  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108196

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.18
2 -0.18
3 0.18
4 0.18

> <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>
0001A6A400000001

> <PUBCHEM_MMFF94_ENERGY>
-8.6545

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856559639835045
21015797 1 18122343755028627492

> <PUBCHEM_SHAPE_MULTIPOLES>
48.86
1.74
0.69
0.69
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
56.84

> <PUBCHEM_SHAPE_VOLUME>
43.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$