ContaminantDB: Showing structure for CHEM043594: 4-bromobenzoic acid

11464
  -OEChem-10201907553D

15 15  0     0  0  0  0  0  0999 V2000
    3.9347    0.0275    0.0015 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    1.1960    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -1.0709    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.0352   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -1.2337   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    1.1822   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -1.2148   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    1.2011   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -2.1925   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    2.1382   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.1575    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    2.1578    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    1.1719    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11464

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.65
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002CC800000001

> <PUBCHEM_MMFF94_ENERGY>
25.3535

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411128156239224954
11062470 55 17603304838914945996
12032990 46 18411989069918305006
12932764 1 17060048250922118206
14325111 11 18410575093595989312
16945 1 18410575114833442470
193761 8 17617940227791570340
20201158 50 18408885126754234003
21040471 1 18338799038748206948
21293036 1 18409735088361161540
23235685 24 18410288108207827944
23402655 69 18196637528944567957
23463225 33 18334573504373672506
23552423 10 18261396615534721719
2748010 2 18194966240529953982
29004967 10 18409169895917911955
5084963 1 18271810171781480777
528886 8 18411131407482001625
53812653 166 18342452625861954648

> <PUBCHEM_SHAPE_MULTIPOLES>
200
5.12
1.4
0.61
1.52
0.01
0
0.01
0
-0.25
0
0.11
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.251

> <PUBCHEM_SHAPE_VOLUME>
120.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043594: 4-bromobenzoic acid

Structure for CHEM043594: 4-bromobenzoic acid