ContaminantDB: Showing structure for CHEM004881: 1,3-BUTANEDITHIOL

520119
  -OEChem-09042105293D

16 15  0     1  0  0  0  0  0999 V2000
    1.5336   -1.5514    0.2275 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.1748    0.2375 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    0.1233   -0.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3126    0.5444    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.3991   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.1079    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.1031   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.6115    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    1.5565   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -0.4470   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -1.4129    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455    0.8385   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.1570    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    2.1167   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -2.2305   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    1.3507   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 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>
520119

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
8
4
5
6
9
2
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
15 0.18
16 0.18
2 -0.41
3 0.23
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0007EFB700000003

> <PUBCHEM_MMFF94_ENERGY>
7.2908

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18059574736717816201
20096714 4 18271806881926300172
20651381 32 18336538314425075477
20711978 78 18269826536888478350
21040471 1 18193557993947270564
23552333 60 18272373040151616194
23552449 11 18261663771153855666
29004967 10 18041001751804334089
5460574 1 8286209340050225757

> <PUBCHEM_SHAPE_MULTIPOLES>
131.18
4.04
1.36
0.71
2.9
0.33
0.01
-0.27
0.39
-1.08
0.11
0.03
0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
208.303

> <PUBCHEM_SHAPE_VOLUME>
94.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004881: 1,3-BUTANEDITHIOL

Structure for CHEM004881: 1,3-BUTANEDITHIOL