ContaminantDB: Showing structure for CHEM053563: 2,2',3,3',4,4',5,5',6-nonachloro-6'-(2,3,4,5,6-pentachlorophenyl)-1,1'-biphenyl

21421351
  -OEChem-10111918483D

32 34  0     0  0  0  0  0  0999 V2000
    2.5213   -3.1386    0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    3.1391   -0.0036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -1.3290   -2.7110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.3291    2.7105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -1.3217    2.7126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.3218   -2.7131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -1.5709    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    1.5722   -0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -2.8794    2.7210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    2.8788   -2.7203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -2.8879   -2.7174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    2.8872    2.7180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   -3.6623    0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    3.6611   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -0.6971    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    0.6977   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -1.4186    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    1.4188   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -1.3945    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    1.3952   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.7653   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.7651    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -1.7619    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.7618   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -0.6970    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    0.6980   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -2.4517    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    2.4512   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -2.4550   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    2.4545    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -2.7984    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    2.7978   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21421351

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.18
11 -0.18
12 -0.18
13 -0.18
14 -0.18
19 0.18
2 -0.18
20 0.18
21 0.18
22 0.18
23 0.18
24 0.18
25 0.18
26 0.18
27 0.18
28 0.18
29 0.18
3 -0.18
30 0.18
31 0.18
32 0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18
8 -0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 15 16 19 20 25 26 rings
6 17 21 23 27 29 31 rings
6 18 22 24 28 30 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0146DD2700000001

> <PUBCHEM_MMFF94_ENERGY>
149.7899

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339364192125378788
10930396 42 17401732691367619624
1100329 8 18048307847958172954
11115154 58 18055335080680990151
11578080 2 17344885590157126594
11582403 64 16373789051914657157
12156800 1 17979115731450607037
12236239 1 17415012523534558114
12422481 6 18051732955537881307
12741549 16 17608914723264979453
12788726 201 18266445676378014610
13134695 92 17764871681663231231
13965767 371 17484567521443180059
14028597 1 17604970663154811328
140371 6 17752776993944430228
14955137 171 16964377820460938872
15324884 4 17389116550625048516
15484559 13 17762338011725288501
16945 1 18410575089216509062
17138139 8 17768768119434693621
17357779 13 18192140719206454158
17980427 23 15336609004884442403
21133410 90 17274270590710343803
21641784 216 18043261343058317628
229495 10 17844238751825064928
23419403 2 16198433650406651410
23558518 356 18259983795049316544
238 59 17612289876038687557
283562 15 18266174114396715586
3027735 51 18410291462804451506
3383291 50 17113539217048192194
3493558 16 18188489202388425525
350125 39 18194689383313681456
35225 105 18269012954060561005
394222 165 17614256898024478229
4340502 62 18125171429044191081
469060 322 18190185774721498880
57527452 28 17627531637141349270
6669772 16 17903641774471268786
70251023 43 18270108141099972726
81228 2 18114177596581265900
9981440 41 17197651118101633920

> <PUBCHEM_SHAPE_MULTIPOLES>
684.72
6.76
5.51
2.92
7.51
0
0
0
0
-5.74
0
-2.62
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1390.084

> <PUBCHEM_SHAPE_VOLUME>
383

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM053563: 2,2',3,3',4,4',5,5',6-nonachloro-6'-(2,3,4,5,6-pentachlorophenyl)-1,1'-biphenyl

Structure for CHEM053563: 2,2',3,3',4,4',5,5',6-nonachloro-6'-(2,3,4,5,6-pentachlorophenyl)-1,1'-biphenyl