ContaminantDB: Showing structure for CHEM011915: Bromopentafluorobenzene

9578
  -OEChem-10191922313D

12 12  0     0  0  0  0  0  0999 V2000
    3.2435    0.0004   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -2.3789   -0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    2.3791   -0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    2.3674   -0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -2.3679   -0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    0.0000   -0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.2079    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    1.2080    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    1.2079    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.2080    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -0.0001    0.0005 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 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9578

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.19
11 0.19
12 0.19
2 -0.19
3 -0.19
4 -0.19
5 -0.19
6 -0.19
7 0.11
8 0.19
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 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>
0000256A00000001

> <PUBCHEM_MMFF94_ENERGY>
14.8317

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409445851888313693
12423570 1 13288811779462542942
16945 1 18410856559703086598
193761 8 18410856563945306375
21040471 1 18266458702855359584
2334 1 17978511171553353862
23552423 10 17972879438926394692
23559900 14 18199755740100499606
241688 4 17906171754598891873
2748010 2 18122342651227313732
5084963 1 18131070471655216840
528886 8 18339637944629623914
53812653 166 18270957925842860776
66348 1 18410854343600188650

> <PUBCHEM_SHAPE_MULTIPOLES>
216.53
3.32
2.52
0.58
1.4
0
0
0
0
-0.37
0
0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.438

> <PUBCHEM_SHAPE_VOLUME>
125.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011915: Bromopentafluorobenzene

Structure for CHEM011915: Bromopentafluorobenzene