ContaminantDB: Showing structure for CHEM045405: dichloro(3-chloropropyl)methylsilane

82235
  -OEChem-10101916233D

17 16  0     0  0  0  0  0  0999 V2000
   -1.8065    1.4999    1.3138 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214   -1.3350    0.2805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    0.4000   -0.1015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    0.0319   -0.0794 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -0.7815    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    0.1188   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    0.7204   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -0.6546    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -1.1748    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -1.6487   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.9746    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    0.5276   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    1.1679   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    1.4991   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -0.0537   -2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -1.4972   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.0371    1.2040 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  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  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
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
82235

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
17
6
19
1
12
7
13
3
18
9
14
4
15
11
8
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.37
2 -0.37
3 -0.29
4 0.9
5 -0.08
7 -0.08
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
0001413B00000002

> <PUBCHEM_MMFF94_ENERGY>
0.8748

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17677337100091637554
13024252 1 14490474171183811183
14325111 11 17894623734734247374
15310529 11 17561087968690053886
15775835 57 17967531237948068514
18342897 69 18343578572739403610
18342897 96 17845654724990636257
20653085 51 17534048684440319213
21524375 3 16911727224965225945
2306618 200 18187919547674790216
23380061 127 18272933821325920338
3248919 1 18271516490856082258
5084963 1 18186519925164670451

> <PUBCHEM_SHAPE_MULTIPOLES>
188.46
5.85
1.37
1.26
6.88
0.26
-0.55
-0.38
0.2
-1.03
0.43
-0.94
0.37
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.776

> <PUBCHEM_SHAPE_VOLUME>
134.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045405: dichloro(3-chloropropyl)methylsilane

Structure for CHEM045405: dichloro(3-chloropropyl)methylsilane