ContaminantDB: Showing structure for CHEM011481: Silanol, 1,1,1-trimethyl-, 1-acetate

75988
  -OEChem-10091910133D

20 19  0     0  0  0  0  0  0999 V2000
    1.1351    0.0746   -0.0001 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.7177   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -1.2224    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.4629   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.9834   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.9824    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    0.9357   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    1.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    2.0915   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.0920    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -1.3697   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -1.8340   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -0.3952   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -1.3687    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.3934    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -1.8329    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    1.5570    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    1.5569   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.3575   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75988

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.54
2 -0.45
3 -0.57
4 -0.08
5 -0.08
6 -0.08
7 0.66
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <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>
000128D400000001

> <PUBCHEM_MMFF94_ENERGY>
3.7098

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18060149772656454444
12932764 1 18041003895325369669
14390081 3 18411981394527079337
21040471 1 18338798905804648357
23211744 41 18193561292355819712
23552423 10 18114180851939441091
23552449 11 18262227816350096728
24536 1 18059572455873637673
29004967 10 17703801318274367066
3248919 1 18059850632700625849
5084963 1 18191868036006906992
68250623 7 18266455597947711802

> <PUBCHEM_SHAPE_MULTIPOLES>
171.11
3.56
1.44
1.23
2.11
0.12
0
1
0
-0.43
0
-0.8
-0.54
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
295.752

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011481: Silanol, 1,1,1-trimethyl-, 1-acetate

Structure for CHEM011481: Silanol, 1,1,1-trimethyl-, 1-acetate