ContaminantDB: Showing structure for CHEM044415: methylsilanetriol

61844
  -OEChem-10101915463D

11 10  0     0  0  0  0  0  0999 V2000
    0.0306    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.3719    1.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.1344   -1.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -1.5061   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294    0.9819    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.2425   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.7402    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    0.4039    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    1.2321   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -2.2647    0.1175 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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61844

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.97
10 0.4
11 0.4
2 -0.7
3 -0.7
4 -0.7
5 -0.08
9 0.4

> <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>
0000F19400000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1637

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8313346184476808117
21015797 1 16832680052324903883
24536 1 9115934306677820399
5943 1 17106455527058078851

> <PUBCHEM_SHAPE_MULTIPOLES>
103.5
1.51
1.21
1.21
0.97
0.19
0.36
0
0
-0.35
-0.36
-0.35
-0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
167.735

> <PUBCHEM_SHAPE_VOLUME>
71.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044415: methylsilanetriol

Structure for CHEM044415: methylsilanetriol