ContaminantDB: Showing structure for CHEM017949: 4-Bromobenzyl bromide

68527
  -OEChem-10091913013D

15 15  0     0  0  0  0  0  0999 V2000
   -3.4163    0.0011    1.0723 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    0.0011    0.4086 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.0009   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.2086   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    1.2074   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.0000   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -1.2080   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.2078   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    0.0002    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -2.1567   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    2.1552   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -0.8873   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    0.8870   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -2.1578    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    2.1580    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68527

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 0.15
11 0.15
14 0.15
15 0.15
2 -0.11
3 -0.14
4 -0.15
5 -0.15
6 0.37
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 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>
00010BAF00000001

> <PUBCHEM_MMFF94_ENERGY>
17.634

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410292510180015236
10857977 72 18113899364278243257
11769659 78 15285628889657680008
12032990 46 18335143059728429586
14325111 11 18410848863348617012
15310529 11 16732972116292371940
15775835 57 17275113795152227777
16945 1 18410851062239893390
17844478 74 18040155102112830405
21040471 1 18267016352613461476
23235685 24 18413101771163546824
23402539 116 15195277617484508189
23402655 69 18123445230369666397
23552423 10 17971744725978671900
2748010 2 18050842230659707612
29004967 10 18260268525357978017
5084963 1 18270950358115370021

> <PUBCHEM_SHAPE_MULTIPOLES>
197.1
5.3
1.26
0.89
0.02
0
0.15
0
1.81
-0.23
-0.09
0.51
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.878

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017949: 4-Bromobenzyl bromide

Structure for CHEM017949: 4-Bromobenzyl bromide