ContaminantDB: Showing structure for CHEM045429: iodotrimethylsilane

85247
  -OEChem-10101916243D

14 13  0     0  0  0  0  0  0999 V2000
    2.3111   -0.0005    0.0002 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.7527    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    1.0862    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.6669   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.1595    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -1.8070    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -2.4017   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    0.7144    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    2.1121    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.1204    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    0.6879   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    1.6876   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.0477   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85247

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.3
2 0.54
3 -0.08
4 -0.08
5 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
00014CFF00000001

> <PUBCHEM_MMFF94_ENERGY>
0.0313

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15749418424839676698
16714656 1 17822558486684764095
24536 1 18273211998073631192
29004967 10 16627393822748290830
5943 1 14787070717925254145

> <PUBCHEM_SHAPE_MULTIPOLES>
133.05
2.28
1.49
1.49
2.23
0.59
0.26
0
0
-0.58
-0.26
-0.58
-0.59
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
195.607

> <PUBCHEM_SHAPE_VOLUME>
100.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045429: iodotrimethylsilane

Structure for CHEM045429: iodotrimethylsilane