ContaminantDB: Showing structure for CHEM008149: 1,3,5-Tribromobenzene

12279
  -OEChem-10091909233D

12 12  0     0  0  0  0  0  0999 V2000
   -2.2200   -2.4212    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.7117    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    3.1330   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.3304    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -1.3304   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    1.0283    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -2.3679   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.5377   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.8302    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12279

> <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 -0.11
4 0.11
5 0.11
6 0.11
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002FF700000001

> <PUBCHEM_MMFF94_ENERGY>
16.0821

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17185314244806505204
12423570 1 8206743158996294381
12716758 59 18125441912998546182
16945 1 18338798909925581318
19021347 4 17978228262015368474
193761 8 18338517555097594404
20645477 70 17545591718571847015
20711985 344 18337660941060657202
20871998 184 18273496771311328166
20871998 22 18269565003619372734
21040471 1 17978510832440951968
23552423 10 18187929529595329214
241688 4 18338517542164758947
2748010 2 18268420411729469180
81228 2 18410573959381647569

> <PUBCHEM_SHAPE_MULTIPOLES>
203.04
3.37
3.37
0.66
2.69
2.2
0
-2.2
0
-2.68
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
376.573

> <PUBCHEM_SHAPE_VOLUME>
133.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008149: 1,3,5-Tribromobenzene

Structure for CHEM008149: 1,3,5-Tribromobenzene