ContaminantDB: Showing structure for CHEM010704: Silane, dimethoxybis(1-methylethyl)-

87520
  -OEChem-10101916043D

31 30  0     0  0  0  0  0  0999 V2000
    0.0006   -0.2918   -0.0192 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.5742   -1.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.6561    0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.1298    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.1943    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    1.3719    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.0421    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.5250    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    1.0494   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    0.4550   -2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -2.1611    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.3544    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    2.0633   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    1.6821    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    1.1829   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.2283    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -0.7718    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -1.3353   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -1.9229    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    2.4021    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.6947    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.7584    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    2.0048   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    0.3126   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    0.7703   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    0.3274   -3.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    0.3350   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    1.4674   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -1.6925    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -3.2330    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -2.0410   -0.9166 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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
10
4
8
9
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 0.76
10 0.28
11 0.28
2 -0.58
3 -0.58
4 -0.08
5 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 4 6 7 hydrophobe
3 5 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000155E000000001

> <PUBCHEM_MMFF94_ENERGY>
16.9425

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15330338554300377655
13024252 1 13768757946714715346
137420 1 15894157658989625942
13898156 1 17824284758584470007
14817 1 14928166453824160631
16945 1 18191289512132539131
20711985 344 18052855634040091091
21922407 69 17387996384351346004
21930827 45 17913242842868582259
22344851 262 17530676641007129621
23211744 25 17482587129376481573
23419403 2 16822425246690865080
3250762 1 17629796463152415070
5084963 1 17985246513550196928
53812654 72 18116972469318744146
68250623 7 17199936761629467023
68419 9 17606993790314538263

> <PUBCHEM_SHAPE_MULTIPOLES>
232.85
3.2
1.99
1.81
0.66
0.64
1.18
-0.28
-0.74
-0.92
-0.56
0.31
-0.35
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.747

> <PUBCHEM_SHAPE_VOLUME>
153.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010704: Silane, dimethoxybis(1-methylethyl)-

Structure for CHEM010704: Silane, dimethoxybis(1-methylethyl)-