123296
  -OEChem-05072410283D

  4  3  0     0  0  0  0  0  0999 V2000
    1.9994   -0.7548   -0.2606 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -0.7549    0.2604 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    0.7548    0.6737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    0.7549   -0.6735 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123296

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 hydrophobe

> <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>
0001E1A000000001

> <PUBCHEM_MMFF94_ENERGY>
-8.7713

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223231844827273569
16714656 1 17895196554353495527
20096714 4 9583252638134030543
29004967 10 18131628972112118842
5943 1 14884507956573172929

> <PUBCHEM_SHAPE_MULTIPOLES>
101.9
3.08
1.28
0.96
0
0.01
0
1.3
0
0
0
0
-0.14
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
129.275

> <PUBCHEM_SHAPE_VOLUME>
86.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$