ContaminantDB: Showing structure for CHEM025627: O-Quinone

11421
  -OEChem-09042100233D

12 12  0     0  0  0  0  0  0999 V2000
   -1.7326   -1.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.3464    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -0.7535   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    0.7537   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -1.4491    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.4490   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.7209    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -2.5318    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    2.5317   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -1.2149    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    1.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11421

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
11 0.15
12 0.15
2 -0.57
3 0.56
4 0.56
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002C9D00000001

> <PUBCHEM_MMFF94_ENERGY>
12.5055

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18265050245545193154
20096714 4 18266459810788110418
21040471 1 18266741268616775780
23552423 10 18260834791263743086
2748010 2 18411136935358067206
29004967 10 17901952168363743579

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.21
1.8
0.59
0.06
0
0
0
0
0.22
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.386

> <PUBCHEM_SHAPE_VOLUME>
85

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025627: O-Quinone

Structure for CHEM025627: O-Quinone