T3DB: Showing structure for T3D0504: 2,3,4,4',6-Pentachlorobiphenyl

91720
  -OEChem-10171906503D

22 23  0     0  0  0  0  0  0999 V2000
   -0.4791    2.5382    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -2.9022    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    2.2617    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -0.6512   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    0.2888   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -0.1790    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.0654    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.9636    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -1.4437   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -0.0097   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.0111    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    0.8432   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -1.5639   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -0.4205   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    0.0997   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.0981    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.1534   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -0.0505   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -0.0530    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -2.5500   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.1420   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.1392    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91720

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.18
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 8 9 12 13 14 rings
6 7 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001664800000001

> <PUBCHEM_MMFF94_ENERGY>
49.3755

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338517434944109229
11132069 177 18409732820370899029
12236239 1 17676486159558759506
12390115 104 18200607890843555017
12403259 415 17988917881722859984
12403814 3 17385723569721903517
12500047 106 18341890801432726654
13140716 1 18194406825988842603
13538477 17 17968659448616264970
13581323 91 18408880741856232490
13862211 1 18338514248706155423
14115302 16 17895760715350771678
14614273 12 18188486870379432629
14993402 34 18261109703208438287
15042514 8 18265057023315608715
15196674 1 18338516331031726663
15219456 202 17846501400557192086
16752209 62 18408880750435669547
16945 1 18410856586095525475
18186145 218 17846785074335612179
200 152 16081082697117123465
20028762 73 17913495907418592815
20279233 1 17775011210443656566
20344682 1 17847065492956220036
20510252 161 18343304742930976641
20600515 1 18340779211977457308
20645476 183 17821728381228747107
20645477 70 14779810647342911490
21029758 27 18187931724434445677
21267235 1 18335428988280160722
21501502 16 18194680367892003363
2297311 6 18341905090873193252
2334 1 17834113431223820171
23366157 5 17825954719337503811
23402539 116 18342450460966173094
23557571 272 18272093798885265052
23559900 14 18272375218523065486
2748010 2 17977662340741299595
350125 39 17617947928520732713
43471831 8 18335699391037417475
465052 167 17896616161863668667
474 4 17024601212104395604
5104073 3 18338234856091849266
59755656 215 18410576141310144767
69090 78 17489303122577259199
7364860 26 17983296216161930977
77492 1 17676204684550400326

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
8.69
2.28
0.96
3.85
0.16
0
-1.21
0
-2.12
0
0.81
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.461

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0504: 2,3,4,4',6-Pentachlorobiphenyl

Structure for T3D0504: 2,3,4,4',6-Pentachlorobiphenyl