ContaminantDB: Showing structure for CHEM010719: Silane, trichloro(2,4,4-trimethylpentyl)-

86714
  -OEChem-10101915443D

29 28  0     1  0  0  0  0  0999 V2000
   -3.0524   -1.8419   -0.2279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    0.8500    1.1662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.0280   -1.8008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    0.1476    0.0146 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    0.1571    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.5172    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    0.0254    0.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1232    0.5033    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -1.1428    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    1.2979    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -0.0313   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -1.5105   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    0.1674    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    1.6118    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.4279   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.0803    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.5910    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -1.0495    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -2.0403    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -1.3422    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    2.2305   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.4856    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    1.0584   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    0.8584   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -0.1555   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.9089   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -1.8488   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.9835   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099   -1.9511    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86714

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.37
3 -0.37
4 1.19
8 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
4 5 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000152BA00000002

> <PUBCHEM_MMFF94_ENERGY>
35.8065

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 17677328307887342439
11132069 177 18113334228207697253
12173636 292 18272094855710834109
12932764 1 18186516601086804321
13296908 3 17131843065949601455
13675066 3 17675923174997803552
14289901 80 16660369181551028425
14325111 11 18413671330945088306
15219456 202 17895471406522388119
15775835 57 18408606967444634274
18186145 218 18412265029966908748
20279233 1 14979953649002844485
20281407 28 14979955869627556617
20645477 56 18113894961974000005
20645477 70 18201442441475003382
23402539 116 17775282759946059920
23402655 69 16845299327887445104
23557571 272 18270972356827239812
23559900 14 18060143137596334414
3248919 1 17775001280157261278
57812782 119 16950280715165741973
58051976 100 18334861618900636159
633830 44 18060425698366405812

> <PUBCHEM_SHAPE_MULTIPOLES>
270.78
8.02
1.55
1.34
1.29
0.58
0.5
-1.32
-0.6
-0.42
0.06
-0.75
-0.38
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.596

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010719: Silane, trichloro(2,4,4-trimethylpentyl)-

Structure for CHEM010719: Silane, trichloro(2,4,4-trimethylpentyl)-