ContaminantDB: Showing structure for CHEM011356: Disiloxane, 1,3-diethenyl-1,1,3,3-tetramethyl-

75819
  -OEChem-10091912373D

29 28  0     0  0  0  0  0  0999 V2000
   -1.4546   -0.6495    0.1701 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.6391    0.1679 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.0044    0.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -2.1828   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.1442    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    1.1188    1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.1924   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.5841   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.5777   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.7951   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -1.7709   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -2.6228   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.9349   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.9352   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.5552    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -1.9041    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.2800    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    1.5349    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    1.8713    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.2475    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    1.9617   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    2.9347   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    2.6372   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    0.2783   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   -0.2779   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    2.4592   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    2.1557    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -2.4264   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -2.1252    0.5787 H   0  0  0  0  0  0  0  0  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
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  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
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75819

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
7
4
8
10
14
13
9
15
12
11
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.69
10 -0.3
11 -0.3
2 0.69
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.59
4 -0.08
5 -0.08
6 -0.08
7 -0.08
8 -0.38
9 -0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
0001282B00000002

> <PUBCHEM_MMFF94_ENERGY>
2.4153

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18410573993751941763
12716758 59 18411974746006940731
12932764 1 18201446920956736990
13380536 127 17531810280397456585
14614273 12 17841700009251131347
14648413 74 18333739038977107308
14817 1 15325389175595742645
15310529 11 18115606944317065142
15775835 57 17915754269112993978
15852999 172 17772724238873784814
16945 1 18266740379426488492
17844478 74 18116451395222657851
19973954 147 18261116321795512269
20082192 1 18268148836641806912
20511035 2 18412827966834916343
20645476 183 16951130547533565517
20653085 51 18200867384219452713
20715346 28 18411418422977041224
21069387 34 16630519588145275455
21524375 3 18045493115592169885
22802520 49 18334583420867654965
23552423 10 18268433618865050998
2748010 2 18410855442948299276
3248919 1 18114173176801247677
5084963 1 18339094764484590651
81228 2 18189049957903533091

> <PUBCHEM_SHAPE_MULTIPOLES>
256.93
4.7
2.36
1.44
0.04
0.03
0.52
-0.06
0.39
-0.02
-0.69
0
-0.01
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.048

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011356: Disiloxane, 1,3-diethenyl-1,1,3,3-tetramethyl-

Structure for CHEM011356: Disiloxane, 1,3-diethenyl-1,1,3,3-tetramethyl-