ContaminantDB: Showing structure for CHEM005336: DIETHYL SULFIDE

9609
  -OEChem-09042103563D

15 14  0     0  0  0  0  0  0999 V2000
    0.0024    0.6554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -1.1633   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -1.1632    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -1.1626    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.1626   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    0.8298    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    0.8298   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -0.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.8280   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174    0.8279    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -0.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9609

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
2 0.23
3 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>
0000258900000001

> <PUBCHEM_MMFF94_ENERGY>
1.5213

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 7925915863464696823
16714656 1 9007055764326319073
20096714 4 9367340435965309558
29004967 10 17967538968931464376
5460574 1 18410856555445055558

> <PUBCHEM_SHAPE_MULTIPOLES>
106.75
4.17
0.85
0.63
0
0.03
0
0.11
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
163.93

> <PUBCHEM_SHAPE_VOLUME>
78.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005336: DIETHYL SULFIDE

Structure for CHEM005336: DIETHYL SULFIDE