ContaminantDB: Showing structure for CHEM005485: 1,4-DITHIANE

10452
  -OEChem-09042103453D

14 14  0     0  0  0  0  0  0999 V2000
    1.7251   -0.0036    0.2528 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    0.0035   -0.2527 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    1.3857    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.3828   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -1.3827    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -1.3856   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    2.3089    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    1.3750    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -1.3721    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -2.3039    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.3722   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    2.3039   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -2.3090   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -1.3748   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10452

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.46
3 0.23
4 0.23
5 0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000028D400000001

> <PUBCHEM_MMFF94_ENERGY>
4.9753

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410579487373790022
18185500 45 17184749087313714023
20096714 4 16610269156763167346
21040471 1 18410573989462346636

> <PUBCHEM_SHAPE_MULTIPOLES>
131.18
2.05
1.85
0.73
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
218.463

> <PUBCHEM_SHAPE_VOLUME>
88.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005485: 1,4-DITHIANE

Structure for CHEM005485: 1,4-DITHIANE