ContaminantDB: Showing structure for CHEM013766: Cyclosiloxanes, Me vinyl

77507
  -OEChem-10101915363D

33 33  0     0  0  0  0  0  0999 V2000
    1.2455   -1.1132   -0.6685 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    1.7971   -0.5761 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.6383   -0.3606 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    0.5830   -0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -1.5350   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    0.9963   -0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.8492   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.9303   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -1.0677   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -1.7096    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    2.7725    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -0.9825    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.1034    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    2.2565    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.3369    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.9427   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -1.5226   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -1.5642   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    2.3915   -2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    3.7045   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    3.4369   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -2.1244   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -0.4793   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -0.8806   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -2.6221    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    3.8373    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -0.8726    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -1.5225    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -0.1896    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    2.9003    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    1.1982    2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -1.5150    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -1.4561    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77507

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.9
10 -0.38
11 -0.38
12 -0.38
13 -0.3
14 -0.3
15 -0.3
2 0.9
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.9
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.59
5 -0.59
6 -0.59
7 -0.08
8 -0.08
9 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00012EC300000001

> <PUBCHEM_MMFF94_ENERGY>
11.0891

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12592029 89 17617351314740005715
14181834 199 18055612156946018351
14817 1 11364631482673948249
15852999 172 17406537586522460797
15881359 60 17976273334952979657
16945 1 18117285967313047172
20511035 2 17977649132930783807
20600515 1 18334582317124532482
20645476 183 16740893891233038510
21524375 3 17329727915977023782
23419403 2 17761723582035673821
23526113 38 17677030439284460167
23557571 272 18057029221328766126
2748010 2 18337401456300385919
5845 1 14310918866685094093
81228 2 17977112262023999989

> <PUBCHEM_SHAPE_MULTIPOLES>
345.72
3.73
3.37
2.51
0.39
2.78
-0.6
-3.12
-0.51
-0.95
0.16
0.12
0.08
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.02

> <PUBCHEM_SHAPE_VOLUME>
218.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013766: Cyclosiloxanes, Me vinyl

Structure for CHEM013766: Cyclosiloxanes, Me vinyl