ContaminantDB: Showing structure for CHEM016998: 4-Bromotoluene

7805
  -OEChem-10091912063D

15 15  0     0  0  0  0  0  0999 V2000
   -3.2350    0.0001    0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.0001   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.2080   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473    1.2079   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    0.0001    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    1.2079   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.1557   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    2.1555   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    0.8786    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.8822    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    0.0041   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -2.1580   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    2.1579   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7805

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
10 0.15
14 0.15
15 0.15
2 -0.14
3 -0.15
4 -0.15
5 0.14
6 -0.15
7 -0.15
8 0.11
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001E7D00000001

> <PUBCHEM_MMFF94_ENERGY>
16.7585

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855460244349249
15310529 11 16588013606866164756
16714656 1 18410857663667930782
16945 1 18410575084710551687
193761 8 17617940231727848011
21040471 1 18266458904481432677
21293036 1 18408888455322051796
23235685 24 18410570695211816141
23402655 69 18195790896585933693
23552423 10 18261677081294500550
2748010 2 18122627424744175959
29004967 10 18333737900931716345
5084963 1 18343302556660520105

> <PUBCHEM_SHAPE_MULTIPOLES>
170.58
3.99
1.34
0.63
1.13
0
0
0
0
-0.06
0
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
335.576

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016998: 4-Bromotoluene

Structure for CHEM016998: 4-Bromotoluene