ContaminantDB: Showing structure for CHEM008239: p,p'-Dibromobenzophenone

72868
  -OEChem-10091909263D

24 25  0     0  0  0  0  0  0999 V2000
    5.3463    1.7375   -0.0015 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010    1.5288   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -2.5624   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.5967    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.6289   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -1.3225    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.7981    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.3233   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.2958    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -0.3232    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    1.4938    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    0.3253   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -0.6000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.3253    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.7948    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.6495   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.3817    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.5741   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -2.3823   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.5739    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    2.5807    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    0.5710   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -1.1596   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    0.5710    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72868

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 0.11
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.09
5 0.09
6 0.4
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
6 4 7 9 11 13 15 rings
6 5 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00011CA400000001

> <PUBCHEM_MMFF94_ENERGY>
49.3838

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18270398416400777976
11046707 91 7925643197634500820
11089746 13 17774999124975579864
11471102 20 18411419488519288078
11543360 7 15626223571934085048
12236239 1 17846495911715575197
12251169 10 15140962863478349031
12633257 1 16298392387260645085
12892183 10 15647322005542761888
13214271 11 18260832618162979741
13288520 33 8646502825035980296
13675066 3 17385718119624247170
1420 369 8214148455993820888
14252887 29 11746936456166691192
14350574 20 10303815393280514752
15196674 1 18410856568261385664
15309172 13 18335421270181894131
15342168 16 18334863847999121757
15653759 3 17022905648513388905
15775835 57 18273214196748896149
17834072 32 18263083382774138956
17870717 6 14189578550525104901
1813 80 17483122540084913390
18186145 218 18413674599642196766
193927 3 7997690943075484048
19784866 34 18410571825436983592
20112054 13 18261112984479114756
204376 136 18409450301506093346
20645476 183 17704061885893704343
20645477 56 18261390100438631444
20645477 70 18339923723564842670
20871999 31 16773502361529343837
21499 59 18342175565921888903
21637258 2 10953745538443261433
22854114 59 18186804664775403477
22926399 37 18273495659115089577
231179 274 18260265257162211332
23402539 116 18130783481988191748
23402655 69 18130786758879329604
23559900 14 16588589669339553418
25 1 18411416198268566134
27216 239 18041845133131285769
293599 30 18410013251897312676
350125 39 18049729812607909506
474 4 18413671292369477883
5104073 3 18188482584139065810
633830 44 18271529697463805919
76465 3 10375603576973535948
77492 1 17703785877883015523
8272917 22 18197782107289439199
83771 10 8935000373622555095

> <PUBCHEM_SHAPE_MULTIPOLES>
335.29
10.43
1.88
0.99
0.33
0.34
0
-7.49
0
0.96
0
-0.89
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.514

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008239: p,p'-Dibromobenzophenone

Structure for CHEM008239: p,p'-Dibromobenzophenone