68176
  -OEChem-04252411193D

  4  3  0     0  0  0  0  0  0999 V2000
   -1.6446   -0.8557   -0.1619 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.8560   -0.1619 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2818    0.6445 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.4299   -0.3208 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
M  END
> <PUBCHEM_COMPOUND_CID>
68176

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.05
2 -0.05
3 0.59
4 -0.5

> <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>
00010A5000000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8430316839728576315
16714656 1 18194407684280532027
20096714 4 17324069816503506057
21015797 1 8789791124100520737
5943 1 11857991403848138513

> <PUBCHEM_SHAPE_MULTIPOLES>
92.18
2.24
1.42
0.82
0
0.29
-0.07
-1.13
0.18
0
0.18
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
124.7

> <PUBCHEM_SHAPE_VOLUME>
74.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$