ContaminantDB: Showing structure for CHEM045373: dichlorocyclohexylmethylsilane

79685
  -OEChem-10101916203D

24 24  0     0  0  0  0  0  0999 V2000
   -2.6548    1.5785   -0.8773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -1.6704   -0.7227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.0043    0.0732 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    0.0028   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    1.2667    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -1.2655    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.2594   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -1.2603   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.0028    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    0.0872    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    0.0043   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.3453    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    2.1708   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -2.1671   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.3496    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    2.1418    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    1.3325   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -1.3283   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -2.1462    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.0033   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -0.0055    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -0.7588    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    0.9992    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    0.0768    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79685

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
10 -0.08
2 -0.37
3 0.9
4 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001374500000001

> <PUBCHEM_MMFF94_ENERGY>
3.9033

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 17895749587259098378
12897270 3 18265884938269323735
12932741 1 16733264659099149933
12932764 1 18409740555422025534
14325111 11 18410006667416944900
15775835 57 18341338880585952461
16945 1 18200038322091802900
17844478 74 17968396605434265025
19973954 147 18334856125642609613
20082192 1 18271808990823924675
20201158 50 18262233305196962140
20653085 51 18335699374157819237
21501502 16 18334569153028417909
23402655 69 18267568136195700389
23552423 10 18335136500986184726
2748010 2 18409449167761022644
29004967 10 18260558796501551072
3248919 1 17346318159181583534
369184 2 18411983559374751657
5084963 1 18270961370253306817
63268167 104 18342739606838909192
69090 78 18336537223698665093

> <PUBCHEM_SHAPE_MULTIPOLES>
227.75
4.79
1.78
1.15
1.14
0.07
-0.51
0
0.35
-0.4
0.44
-0.96
-0.06
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.037

> <PUBCHEM_SHAPE_VOLUME>
149.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045373: dichlorocyclohexylmethylsilane

Structure for CHEM045373: dichlorocyclohexylmethylsilane