ContaminantDB: Showing structure for CHEM014087: Fuel oil, residues-straight-run gas oils, high-sulfur

66348
  -OEChem-10012102213D

8  8  0     0  0  0  0  0  0999 V2000
    0.0238    2.3163   -0.5082 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    1.6547    0.5080 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    1.6209    0.5085 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    0.0237   -0.5082 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.0238   -0.5084 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.6208    0.5086 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -1.6547    0.5080 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -2.3162   -0.5083 S   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
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66348

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001032C00000001

> <PUBCHEM_MMFF94_ENERGY>
-65.2069

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18266734882032321482
14251717 144 17690557486360447597
15775835 57 18194971742277610340
20651381 6 18266460004114788997
2748010 2 18338797930514743383
2897 32 18048878790412773548
66348 1 18410575088958046208

> <PUBCHEM_SHAPE_MULTIPOLES>
195.43
3.37
3.37
0.95
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.972

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014087: Fuel oil, residues-straight-run gas oils, high-sulfur

Structure for CHEM014087: Fuel oil, residues-straight-run gas oils, high-sulfur