ContaminantDB: Showing structure for CHEM020903: 2,6-dichlorobenzoquinone

12771
  -OEChem-10091915433D

12 12  0     0  0  0  0  0  0999 V2000
   -1.2390   -2.7409    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    2.7415    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.0005   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.0007   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.0003   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    1.2619    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -1.2636   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    1.2631    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -0.0003   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -2.1850   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    2.1842    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12771

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.54
11 0.15
12 0.15
2 -0.14
3 -0.57
4 -0.57
5 0.54
6 0.15
7 0.15
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000031E300000001

> <PUBCHEM_MMFF94_ENERGY>
17.7356

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17104821227825627660
13380535 76 17831855755246008097
16945 1 18410575089153212038
18185500 45 18265615570536368878
20871998 184 18201441449342670366
21040471 1 18266740177858495972
23552423 10 17617658756956911293
23552449 1 18339078327665860622
2748010 2 18124311876684548860
5084963 1 18130504119960979618

> <PUBCHEM_SHAPE_MULTIPOLES>
197.8
2.98
2.7
0.61
0
1.34
0
-1.82
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.047

> <PUBCHEM_SHAPE_VOLUME>
118

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020903: 2,6-dichlorobenzoquinone

Structure for CHEM020903: 2,6-dichlorobenzoquinone