ContaminantDB: Showing structure for CHEM043629: 3,4,5,6-Tetrachloro-1,2-benzenediol

14537
  -OEChem-10101915113D

14 14  0     0  0  0  0  0  0999 V2000
   -3.1308    0.0949    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    0.0922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -2.6677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -2.6693    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    2.4454   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    2.4441    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    1.2517   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.2511   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.0441   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0428   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    2.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    3.1632    0.0003 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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14537

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.18
12 0.18
13 0.45
14 0.45
2 -0.18
3 -0.18
4 -0.18
5 -0.53
6 -0.53
7 0.08
8 0.08
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 donor
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000038C900000001

> <PUBCHEM_MMFF94_ENERGY>
28.357

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856551113307911
12423570 1 9506746402722624015
13140716 1 18267021845813271344
13380535 76 18410569587105453223
16945 1 18410575088958052710
193761 8 18410573985151665510
20588541 1 18410577283707634871
21040471 1 18266740182100715748
21501502 16 18122908620621897818
2334 1 17978511167210933286
23526114 1 18122344854550869823
23552423 10 18045498874663077316
23559900 14 18342466980513167564
241688 4 17906171754614729123
2748010 2 18122624126198801605
528886 8 18339637953114011506
66348 1 18411138013147113902

> <PUBCHEM_SHAPE_MULTIPOLES>
242.69
3.61
3.13
0.62
0
0.65
0
0.07
0
0
0
0
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.8

> <PUBCHEM_SHAPE_VOLUME>
149.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043629: 3,4,5,6-Tetrachloro-1,2-benzenediol

Structure for CHEM043629: 3,4,5,6-Tetrachloro-1,2-benzenediol