ContaminantDB: Showing structure for CHEM022425: 1,3-Dithiane

10451
  -OEChem-09042103453D

14 14  0     0  0  0  0  0  0999 V2000
   -1.5025   -0.8410   -0.3178 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -0.8409   -0.3181 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5112   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.8686    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    0.8686    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5665    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.5303   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5617    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    0.8820    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.4472   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.4473   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.8815    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.4696    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6352    0.1453 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10451

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

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

> <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>
000028D300000001

> <PUBCHEM_MMFF94_ENERGY>
4.1341

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17908154182827974606
18185500 45 18121215381273590743
20096714 4 17328869794327697175
21040471 1 16825869071801845325

> <PUBCHEM_SHAPE_MULTIPOLES>
131.18
2
1.89
0.74
0
0.04
-0.02
-0.21
-0.11
0
0.04
0
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
218.823

> <PUBCHEM_SHAPE_VOLUME>
87.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022425: 1,3-Dithiane

Structure for CHEM022425: 1,3-Dithiane