T3DB: Showing structure for T3D0581: 2,3,3',4,5,5',6-Heptachlorobiphenyl

50892
  -OEChem-10201908153D

22 23  0     0  0  0  0  0  0999 V2000
   -0.2097    2.7122   -0.0032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.7116    0.0037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -2.7193    0.0046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    2.7189   -0.0064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -0.0007   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -0.0079   -2.6991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.0071    2.6973 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    0.0002    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    0.0012    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.2079   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.2080    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.0046    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -0.0029   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.2083    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    1.2076   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0039   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    0.0039    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -0.0003   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0073    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.0057   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -0.0009   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  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 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50892

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 -0.15
13 -0.15
14 0.18
15 0.18
16 0.18
17 0.18
18 0.18
19 -0.15
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>
0000C6CC00000001

> <PUBCHEM_MMFF94_ENERGY>
55.8714

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17967525757791364625
10498660 4 18409454699541769453
11132069 177 18342172284893643099
11582403 64 16765293269950821592
11640471 11 17459209485108800988
11725454 13 17199627906478759888
12236239 1 17676487246217101416
12553582 1 18336834203317656899
12788726 201 17751935858406295275
13009979 54 17894904097456730314
13140716 1 18266458896730184073
13538477 17 18113336452758182818
13544592 145 17775014470017885734
14178342 30 18338226085816038035
14739800 52 18191576653116171008
14790565 3 18338537256841068597
15219456 202 17418089940541992714
15842332 3 17676488345697145714
16752209 62 18408888434010868863
16945 1 18410856564636298883
18186145 218 17846504685996202840
18915476 22 16558750144117330918
19049666 15 17702952422383571802
19422 9 17675923209505358538
200 152 16443334369235641153
20028762 73 17985270918436230991
20510252 161 18272370832897505529
20600515 1 18341603828407734641
20645476 183 17531822366573012775
20715895 44 17173469292562943285
20871999 31 18339943570233866132
21065201 7 18342460330964822086
22112679 90 17967811635210040172
22182313 1 17918273155757582844
2255824 54 16515402954902020858
22943178 12 17703792522186697678
2334 1 17978228593550743913
23366157 5 17681268086026322021
23402539 116 18341885324811308863
23419403 2 16976681230784278477
23493267 7 17968962819367684906
23526113 38 17489586749142518578
23557571 272 18202002118626402152
23559900 14 18272092639607735070
23598291 2 17603588525915982382
2748010 2 18131071536627673783
2838139 119 15122406312091113083
350125 39 17617947932836714617
4072396 5 18261661594080066803
43471831 8 18263639580891245467
474 4 16589168184781684324
5902787 121 18264765635179001129
6049 1 17703519856261738112
7615 1 17676480661995449972
77492 1 17676205771182361988
81228 2 18270974457113980345
8272917 22 16443344230501794763
88987 49 18410009914522905956
90316 7 18042671841248046736

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
8.45
2.57
1.74
0.15
0
0
0
0
-3.43
0
3.99
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.338

> <PUBCHEM_SHAPE_VOLUME>
230.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0581: 2,3,3',4,5,5',6-Heptachlorobiphenyl

Structure for T3D0581: 2,3,3',4,5,5',6-Heptachlorobiphenyl