ContaminantDB: Showing structure for CHEM004852: BIS-(METHYLTHIO)METHANE

15380
  -OEChem-09042103363D

13 12  0     0  0  0  0  0  0999 V2000
   -1.4930   -0.7334    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.7336    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2998   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    0.5835    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    0.5836    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.9278   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9306    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    1.2038   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    1.2044    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    0.1386    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.1388    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    1.2045    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    1.2039   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  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
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15380

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00003C1400000001

> <PUBCHEM_MMFF94_ENERGY>
6.2689

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 15769764805780692394
139733 1 9295289443160285731
14390081 3 18343017808902990081
16714656 1 18409448068354902749
20096714 4 18410293622571380594
29004967 10 15647053746190749634
5460574 1 9295289439023502531

> <PUBCHEM_SHAPE_MULTIPOLES>
110.6
4.41
1.03
0.65
0
0.1
0
-1.07
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
159.854

> <PUBCHEM_SHAPE_VOLUME>
84.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004852: BIS-(METHYLTHIO)METHANE

Structure for CHEM004852: BIS-(METHYLTHIO)METHANE