24648
  -OEChem-04232409333D

  5  4  0     0  0  0  0  0  0999 V2000
   -1.6393   -1.0024    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.0025    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.2122   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8977    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.8950   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24648

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.19
2 -0.19
3 1.67
4 -0.65
5 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000604800000001

> <PUBCHEM_MMFF94_ENERGY>
1.1046

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289443160513091
16714656 1 17751915822525452215
29004967 10 17822019747419824682
5943 1 12524182479755581509

> <PUBCHEM_SHAPE_MULTIPOLES>
98.75
1.84
1.3
1.1
0
0.1
0
1.1
0
0
0
0
-0.45
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
148.606

> <PUBCHEM_SHAPE_VOLUME>
74.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$