ContaminantDB: Showing structure for CHEM009215: 1,1,1,3-Tetrachloropropane

14056
  -OEChem-10091909473D

11 10  0     0  0  0  0  0  0999 V2000
    1.2184   -1.0467   -1.3894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.4061   -0.0899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -0.8555    1.5183 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    0.3277   -0.0079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    0.5928   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    0.0371   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.4615    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    1.2849    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    1.1938   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.0648    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -1.1280   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14056

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.29
3 -0.29
4 -0.29
6 0.87
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000036E800000001

> <PUBCHEM_MMFF94_ENERGY>
5.3313

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17968100789925626245
14390081 3 18334857251208942517
170605 34 18337394949525457449
20711978 78 17751051687922067314
21040471 1 17417519340967045662
23552333 60 18335699416664400385
23552423 10 17987810600741734495
23552449 11 18261101933559865275
24536 1 18130501938207380813
29004967 10 18060148638621291491
3248919 1 18130782344227708773
5943 1 9436347057388259306
68250623 7 18121497114417928506

> <PUBCHEM_SHAPE_MULTIPOLES>
151.54
3.77
1.29
1.27
3.83
0.17
-0.14
0.83
0.05
-0.81
0.11
-0.76
-0.58
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.137

> <PUBCHEM_SHAPE_VOLUME>
105.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009215: 1,1,1,3-Tetrachloropropane

Structure for CHEM009215: 1,1,1,3-Tetrachloropropane