ContaminantDB: Showing structure for CHEM011277: Silane, trichloro(3-chloropropyl)-

75693
  -OEChem-10101915413D

14 13  0     0  0  0  0  0  0999 V2000
   -3.0399   -1.3659   -0.0060 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.1836    1.6237 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.1565   -1.6515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.4317   -0.0123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    0.0014   -0.0019 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.8365    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    0.1069    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -0.6776   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -1.4856    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -1.4958   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    0.7452    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    0.7750   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -1.3013   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -1.3203    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75693

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.37
2 -0.37
3 -0.37
4 -0.29
5 1.19
6 -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>
000127AD00000001

> <PUBCHEM_MMFF94_ENERGY>
1.8833

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18041567923273475178
13024252 1 15285359509709677495
14325111 11 18202007599141568562
15775835 57 18187645769252717043
18342897 69 18131346436004627554
18342897 96 17489028128531994777
20653085 51 17825660050283907269
21524375 3 16482483387345001409
2306618 200 18335695005653982720
23380061 127 18060702788403020714
3248919 1 18059285453632908094
5084963 1 18334575762914481987

> <PUBCHEM_SHAPE_MULTIPOLES>
190.33
5.85
1.39
1.33
6.96
0.01
0.03
0.39
0.01
-0.99
-0.01
-1.1
-0.74
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.202

> <PUBCHEM_SHAPE_VOLUME>
136.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011277: Silane, trichloro(3-chloropropyl)-

Structure for CHEM011277: Silane, trichloro(3-chloropropyl)-