ContaminantDB: Showing structure for CHEM011664: Silane, dimethoxymethylphenyl-

18193
  -OEChem-10091910153D

26 26  0     0  0  0  0  0  0999 V2000
   -1.2865    0.1401    0.4182 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -1.2471   -0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    1.4859   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -0.0247    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.3481    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    1.0082    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -1.1742   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    0.8872    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -1.2952   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106   -0.2645   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.4019   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    1.5379   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.2378    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    0.4568    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.5203    2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    1.9150    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -1.9940   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    1.6898    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -2.1918   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -0.3588   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -1.4420    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -2.3509   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -0.5986   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    0.6992   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    1.5578   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    2.4644   -2.2307 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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18193

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.9
10 -0.15
11 0.28
12 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.58
20 0.15
3 -0.58
4 -0.22
5 -0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000471100000001

> <PUBCHEM_MMFF94_ENERGY>
24.1674

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18042953294696543653
12932764 1 18261966141404904626
13024252 1 16298111969114550921
15219456 202 18413099563397486388
15775835 57 18336835194900999971
16945 1 18055361480973987179
17844478 74 18410013273055488583
187816 3 16733256941523103491
19837323 101 17096092363873730513
200 152 17632567258503769791
20082192 1 18341047428342093786
20201158 50 18343018925684404555
20711985 344 17676763189260454933
21501502 16 18409449154865564546
21524375 3 16883558840826014685
23402539 116 17749658684025395231
2748010 2 18342734096643775262
276578 36 12606865651385893335
3248919 1 17488742268594030826
5084963 1 18412263973441799274
8030462 33 17095239203022134762
81228 2 17676207944578745525

> <PUBCHEM_SHAPE_MULTIPOLES>
253.43
4.96
1.64
1.47
1.3
0.13
-0.15
1.23
0.19
-0.44
0.4
-1.13
-0.69
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.766

> <PUBCHEM_SHAPE_VOLUME>
153.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011664: Silane, dimethoxymethylphenyl-

Structure for CHEM011664: Silane, dimethoxymethylphenyl-