T3DB: Showing structure for T3D0555: 2,3,4,4',5,6-Hexachlorobiphenyl

63077
  -OEChem-10171906513D

22 23  0     0  0  0  0  0  0999 V2000
   -0.0710   -2.7114    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    2.7125    0.0036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    2.7182   -0.0030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -2.7198   -0.0041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911   -0.0015   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -0.0017   -0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.0008    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.0012    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -1.2077    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    1.2083    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    0.0033   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.0012    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    1.2074    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -1.2085   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -0.0011   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.0026   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -0.0017    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    0.0002   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    0.0049   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -0.0029    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.0038   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -0.0037    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63077

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.18
14 0.18
15 0.18
16 -0.15
17 -0.15
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
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000F66500000001

> <PUBCHEM_MMFF94_ENERGY>
55.2945

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269816693778049634
10411042 1 18122344850868514179
10493431 412 18197789799855870137
10498660 4 18338517413348031412
10967382 1 18410855426222272963
11132069 177 18411983572296674195
11315181 36 18186239554928244460
12011746 2 18412819175575061349
12236239 1 17676487246269848936
12390115 104 18128830642290484353
12403814 3 17458063729674040045
12500047 106 18340482266517437932
12553582 1 18336263556745950499
13140716 1 18266745869201749561
13538477 17 18114179773823677946
13862211 1 18410572929407602583
14386348 63 17846784013726687814
14614273 12 18188486866031724309
14790565 3 18338813238486029441
15042514 8 18337396066618322891
16752209 62 18408595981129521483
16945 1 18410573985837168905
17804303 29 18341612667782024585
200 152 16515398577718364124
20028762 73 17985272017858200959
20279233 1 17847066588188756502
20510252 161 18271527498551515009
20600515 1 18342468027573110244
20645477 56 18340771455340081073
20871999 31 18411423929452305220
21267235 1 18335428975411024658
2297311 6 18341905086620359004
23175994 123 17060625507807326352
2334 1 17978228593513801161
23366157 5 17754172303790823165
23402539 116 18341608248102661966
23526113 38 17632020749822515326
23557571 272 18272937098518186692
23559900 14 18200316503525073030
23598291 2 17822018652619668758
2748010 2 18122619728932908269
335352 9 18410574007480849845
34934 24 18411132511874438415
43471831 8 18263360304763729963
474 4 17024603402606268876
5104073 3 18339643472236671392
573450 72 18261384534335011330
59755656 215 18339081484377607566
69090 78 17561358496037824407
7364860 26 17838051507437165502
77492 1 17676206875052254080
81228 2 18270135525478668353
9709674 26 18272095942016047382

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
8.81
2.68
0.94
6.29
0
0
0
0.01
-3.34
0
0.81
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.367

> <PUBCHEM_SHAPE_VOLUME>
214.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0555: 2,3,4,4',5,6-Hexachlorobiphenyl

Structure for T3D0555: 2,3,4,4',5,6-Hexachlorobiphenyl