ContaminantDB: Showing structure for CHEM044973: butylchlorodimethylsilane

66079
  -OEChem-10101916053D

23 22  0     0  0  0  0  0  0999 V2000
    2.9659   -1.3998   -0.0320 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    0.0723   -0.0024 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.7657    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    0.1780    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -0.6031    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    1.0891    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    1.1005   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618    0.3287   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -1.4185    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -1.4202   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    0.8139    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    0.8486   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   -1.2506    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -1.2524   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    1.5380    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    1.9016    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.4789    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    1.5453   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    0.4981   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    1.9167   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.9662   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -0.2505   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    0.9731    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66079

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
13
2
14
12
3
16
11
10
15
18
8
7
9
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 0.61
3 -0.08
6 -0.08
7 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001021F00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.061

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17631743797330121431
12932764 1 18059582446342231543
14325111 11 18412824715914100491
14344429 50 17917994983895552672
14390081 3 18131066061087768297
15775835 57 18201719591086895623
170605 34 17023756769535113916
20339313 130 18187093823132089188
20711985 327 16773801359561281978
21524375 3 16448146051489513596
23380061 81 18040725761606342533
23552449 11 17418093230418330682
3248919 1 18041553758476568707
5084963 1 18334858294479482251

> <PUBCHEM_SHAPE_MULTIPOLES>
184.72
5.56
1.32
1.21
5.98
0.08
-0.01
0.62
-0.03
-0.99
-0.01
-0.92
-0.58
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.489

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044973: butylchlorodimethylsilane

Structure for CHEM044973: butylchlorodimethylsilane