ContaminantDB: Showing structure for CHEM017248: Tetramethyl orthosilicate

12682
  -OEChem-10091912203D

21 20  0     0  0  0  0  0  0999 V2000
    0.0004   -0.0008    0.0002 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.9334    0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.9938   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.9315    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.9925   -0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -1.8124    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -1.9306   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    1.8131    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    1.9339   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -2.3244    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -1.2611   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -2.5729   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -2.6585    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -2.4755   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -1.4267    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    2.3242    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    1.2643   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    2.5743   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    1.4342    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    2.6622    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    2.4776   -1.1738 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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12682

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.19
2 -0.58
3 -0.58
4 -0.58
5 -0.58
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000318A00000001

> <PUBCHEM_MMFF94_ENERGY>
14.5113

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17762060934737131313
12423570 1 12568054621654802293
137420 1 10493174818671133038
14993402 34 18122624942247810805
15219459 52 18266740173394704359
23211744 25 17112962527129225047
23552423 10 18337107972642776310
4369600 1 17621031392694777675
5943 1 9583250396013395971
68250623 7 18338532896678337346

> <PUBCHEM_SHAPE_MULTIPOLES>
179.95
2.56
2.55
1.02
0
0
0
-0.01
-0.03
0
0.03
0
0
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.642

> <PUBCHEM_SHAPE_VOLUME>
119.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017248: Tetramethyl orthosilicate

Structure for CHEM017248: Tetramethyl orthosilicate