ContaminantDB: Showing structure for CHEM052741: 2,3,4,5-tetrachloro-2'-(2,3,4,5-tetrachlorophenyl)-1,1'-biphenyl

10097692
  -OEChem-10111918253D

32 34  0     0  0  0  0  0  0999 V2000
   -1.5495    0.7309   -2.6356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    0.7310    2.6357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -1.9535   -2.4410 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.9534    2.4410 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -1.7058    3.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -1.7053   -3.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -3.1962    0.3877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -3.1959   -0.3878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    1.8927    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.8928   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.6571    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.6573   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    3.1007    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    3.1007   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.0226   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    0.0227    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    0.1041    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    0.1043   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    4.3087    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    4.3087   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -1.1637   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -1.1636    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -1.0824    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -1.0820   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.7164    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.7160   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    3.1211    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    3.1213   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.6049    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.6052   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    5.2494    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    5.2494   -0.0621 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 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 29  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10097692

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
13 -0.15
14 -0.15
15 0.18
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.18
23 0.18
24 0.18
25 0.18
26 0.18
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.18
5 -0.18
6 -0.18
7 -0.18
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 11 15 17 21 23 25 rings
6 12 16 18 22 24 26 rings
6 9 10 13 14 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
009A141C00000001

> <PUBCHEM_MMFF94_ENERGY>
85.1118

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 8932417677953338685
107951 10 17109623877219807631
12156800 1 15157094734767008915
12160290 23 18050291362228373613
12363563 72 18337658772044397090
12553582 1 18338811060230189411
12714826 92 17842576058310378598
12788726 201 18045523931470822241
13583140 156 17688909679560508443
13681431 1 18267293408121994125
13911987 19 17611222577156021500
14022347 108 18265627489239641253
14659021 117 18121480376920392138
14844126 61 18051684456656982170
14863182 85 16385968733416187139
16752209 62 17831022329669417169
20028762 73 17984708810348867577
20600515 1 17174564530407913992
20645476 183 17468499018196795140
21133410 62 16032641844204669126
21421861 104 18052551151335000227
21452121 199 18408316705370966010
21731516 1 18410586079779571042
23419403 2 15730290161080114280
23559900 14 16447807324277480313
23598288 3 17900570906865408640
23728640 28 17760369894306370514
238 59 17616791659047398303
35225 105 17901122831917382117
394222 165 17476051992975060157
469060 322 16540656662248376186
5265222 85 17187858519757921350
81228 2 18196916795638311377
8272917 22 17836943556899759537

> <PUBCHEM_SHAPE_MULTIPOLES>
550.03
5.96
4.87
2.88
0
4.98
0
-7.53
0
0
0
0
-2
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1140.917

> <PUBCHEM_SHAPE_VOLUME>
302.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM052741: 2,3,4,5-tetrachloro-2'-(2,3,4,5-tetrachlorophenyl)-1,1'-biphenyl

Structure for CHEM052741: 2,3,4,5-tetrachloro-2'-(2,3,4,5-tetrachlorophenyl)-1,1'-biphenyl