ContaminantDB: Showing structure for CHEM005462: 4,5-DIMETHYLTHIAZOLE

62510
  -OEChem-09042105023D

14 14  0     0  0  0  0  0  0999 V2000
    0.9526   -1.5220    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.0598   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.6445   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    0.7085   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    1.7924    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -0.6648   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -1.9950   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.9907    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    2.7761    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.7307   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    1.7296    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -0.0078    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62510

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
14 0.15
2 -0.57
3 -0.14
4 0.05
5 0.18
6 0.18
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000F42E00000001

> <PUBCHEM_MMFF94_ENERGY>
4.4586

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18123198067305823324
18185500 45 18053100910837278223
20096714 4 17978229361627307344
21040471 1 18050286972882079680
23552423 10 18188780448526763638
29004967 10 18047192131086167963

> <PUBCHEM_SHAPE_MULTIPOLES>
142.93
2.16
1.95
0.62
0
0.6
0
-0.3
0
-0.5
0
0.01
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.562

> <PUBCHEM_SHAPE_VOLUME>
90.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005462: 4,5-DIMETHYLTHIAZOLE

Structure for CHEM005462: 4,5-DIMETHYLTHIAZOLE