ContaminantDB: Showing structure for CHEM009065: (2-Bromoethyl)benzene

7666
  -OEChem-10091909443D

18 18  0     0  0  0  0  0  0999 V2000
    4.2261   -0.0184   -0.1422 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    0.0140    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    0.0055    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.2097    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.2064    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    0.0173   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    1.2021   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -1.2139   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -0.0097   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.8564    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    0.8870    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    2.1605    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.1514    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.8635   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    0.9178   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    2.1396   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -2.1574   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -0.0157   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7666

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.23
12 0.15
13 0.15
16 0.15
17 0.15
18 0.15
2 0.14
3 -0.14
4 -0.15
5 -0.15
6 0.23
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
6 3 4 5 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>
00001DF200000001

> <PUBCHEM_MMFF94_ENERGY>
18.006

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16271929302806226714
12716758 59 18411415120310824850
12897270 3 18411982472668904518
12932764 1 18408601461686892680
13024252 1 17603308163214338923
14325111 11 18409730630127085802
15775835 57 17968376749695070836
20201158 50 17917714591271829766
20645464 45 17989486329165594746
21040471 1 18267010662135254593
21061003 4 16917354761719989778
21293036 1 18408880746103681725
23402539 116 18341603811190286276
23552423 10 18188488106844567362
23559900 14 18272086055691966778
2748010 2 18049708917897794067
29004967 10 16415760838109072058
369184 2 18411699889374360146
6333449 129 18343018891266241180

> <PUBCHEM_SHAPE_MULTIPOLES>
191.16
5.68
1.26
0.75
6.45
0.01
0
0.03
0.84
-0.86
-0.01
0.18
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.329

> <PUBCHEM_SHAPE_VOLUME>
116.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009065: (2-Bromoethyl)benzene

Structure for CHEM009065: (2-Bromoethyl)benzene