T3DB: Showing structure for T3D0559: 2,2',3,3',4,4',5-Heptachlorobiphenyl

37037
  -OEChem-09292105373D

22 23  0     0  0  0  0  0  0999 V2000
    0.4632    2.6184   -0.0773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -0.2296    2.3897 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    2.5055    0.1433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -2.9438   -0.1615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -0.2854    0.1011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.2237    2.0376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701   -0.0709   -0.9055 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -0.0882   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -0.0880   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    1.0894   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -1.3213   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.1499    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.0227   -1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    1.0336   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -1.3770   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.1996   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.1465    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -0.0194   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -0.0811   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -2.2416   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.0267   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    0.0324   -2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37037

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 0.18
15 0.18
16 0.18
17 0.18
18 -0.15
19 0.18
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 8 10 11 14 15 16 rings
6 9 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000090AD00000001

> <PUBCHEM_MMFF94_ENERGY>
56.7095

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18186807963347210094
11471102 20 18410290337390982204
11640471 11 17559977547850861513
11796584 16 16588300549758549082
12236239 1 17632576054417398391
12553582 1 18269843004278900950
12670546 56 17632573846767376001
13009979 54 17417536796036357570
13134695 92 18410849954091300172
13140716 1 18267298919361217418
13544592 145 17749109941976912795
13581323 91 15430029989311203552
13583140 156 18199751513145499409
14115302 16 17489015072179353879
14386348 63 17822013098873766839
15219456 202 18040434433784789725
15375358 24 17967810582731945552
16752209 62 15068623846514950011
16945 1 18411417302739656614
1813 80 17915191117871435206
19049666 15 17750227028320414793
200 152 18272644641230602207
20279233 1 17894349968833579311
20600515 1 16153985871727026125
20645477 70 18336538348347314830
21065201 7 16443060577966056923
21267235 1 18343586239308482422
22112679 90 17203610397418229169
2255824 54 18344146986529438158
23175994 123 18259706679032096308
23526113 38 18040708122012043186
23557571 272 17168136810826738653
23559900 14 16877661236685277042
23598291 2 17846510200897786537
350125 39 17617100651769103084
4409770 3 15536482153986695143
474 4 18128531759637074192
602551 16 16298390209680298744
6034566 193 17615972548776860756
6049 1 17894635816086718341
633830 44 17987252190669316236
77492 1 17632577158245053455
8272917 22 18341894077965136351
9981440 41 16478781769875915640

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
9.37
2.16
1.6
2.55
0.3
-0.68
-1.15
0.33
-3.62
0.09
2.34
-0.15
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.901

> <PUBCHEM_SHAPE_VOLUME>
229

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0559: 2,2',3,3',4,4',5-Heptachlorobiphenyl

Structure for T3D0559: 2,2',3,3',4,4',5-Heptachlorobiphenyl