12244237
  -OEChem-04252421203D

  6  5  0     0  0  0  0  0  0999 V2000
    0.1750   -0.0013   -0.3717 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -1.2668    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.2568    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    0.0112    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    0.0227   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    0.0089    1.1437 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
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12244237

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.28
2 -0.65
3 -0.65
4 -0.1
5 0.06
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00BAD50D00000001

> <PUBCHEM_MMFF94_ENERGY>
0.2336

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9654415221117189647
20096714 4 18199755915054642865
21015797 1 9437959825749403628
5943 1 11965332338911509967

> <PUBCHEM_SHAPE_MULTIPOLES>
74.43
1.4
1.22
0.65
0.7
0
-0.06
0
0.07
-0.45
0.11
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
118.303

> <PUBCHEM_SHAPE_VOLUME>
53.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$