ContaminantDB: Showing structure for CHEM001529: Bromobenzene

7961
  -OEChem-10171908093D

12 12  0     0  0  0  0  0  0999 V2000
    2.8155    0.0000    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.0001   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    2.1484    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.1485    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.0002    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7961

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.15
11 0.15
12 0.15
2 0.11
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001F1900000001

> <PUBCHEM_MMFF94_ENERGY>
14.1625

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410577288171192878
21040471 1 18266740173294574788
23552423 10 18116152345387289412
29004967 10 18337117846777786698
369184 2 18412258437350267466

> <PUBCHEM_SHAPE_MULTIPOLES>
150
3.01
1.44
0.64
2.1
0
0
0
0
-0.41
0
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
293.5

> <PUBCHEM_SHAPE_VOLUME>
92

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM001529: Bromobenzene

Structure for CHEM001529: Bromobenzene