ContaminantDB: Showing structure for CHEM008126: Hexabromobenzene

6905
  -OEChem-10091909233D

12 12  0     0  0  0  0  0  0999 V2000
    3.0669   -1.2771    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -3.2939    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    2.0174    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -2.0175    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    3.2938    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    1.2771   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.5360   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -0.8472    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    1.3832    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6905

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001AF900000001

> <PUBCHEM_MMFF94_ENERGY>
40.2515

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194682570682426085
12423570 1 11371068290252811841
13140716 1 18410575076073144736
16945 1 18266459789213040646
193761 8 18410855498782867463
20588541 1 18194685869286063095
21501502 16 18410856598294495237
2334 1 18338517559344627719
23402539 116 17980745065648486382
23526114 1 18410574023811431615
23552423 10 18334575763141374286
23559900 14 18270966744323297110
241688 4 17185595715435364704
2748010 2 18410855498782867543

> <PUBCHEM_SHAPE_MULTIPOLES>
282.61
4.21
4.21
0.68
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.606

> <PUBCHEM_SHAPE_VOLUME>
187.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008126: Hexabromobenzene

Structure for CHEM008126: Hexabromobenzene