ContaminantDB: Showing structure for CHEM003540: 1,3-Benzenediol

5054
  -OEChem-09042104153D

14 14  0     0  0  0  0  0  0999 V2000
    2.3866    1.0334    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    1.0332    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.3531   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.3529   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0504   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.0418   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.0419    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.7392    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    2.1376   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.5907    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.5972    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.8254    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.9879    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    0.3937    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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>
5054

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
2 -0.53
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
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>
5

> <PUBCHEM_CONFORMER_ID>
000013BE00000001

> <PUBCHEM_MMFF94_ENERGY>
17.3003

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18122631822980656054
18185500 45 17330273870797653963
20096714 4 18410856516737732299
21040471 1 18410574002399931076
23552423 10 18260550082276859334
241688 4 16898774883131238314
29004967 10 17975140837881171387

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.47
1.67
0.59
0
0.45
0
-0.98
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.042

> <PUBCHEM_SHAPE_VOLUME>
87.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003540: 1,3-Benzenediol

Structure for CHEM003540: 1,3-Benzenediol