ContaminantDB: Showing structure for CHEM004234: 1,2-Dichloro-1,1,3,3,3-pentafluoropropane

61115
  -OEChem-10091907333D

11 10  0     1  0  0  0  0  0999 V2000
   -0.1266   -2.2201   -0.1985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    1.7906   -0.4140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.0684    1.3353 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.6376   -0.5115 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -0.3793   -0.5094 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    0.1671    1.3161 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    1.5131   -0.3994 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.4629   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2870    0.0828   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.2147   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -0.3990   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61115

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 1.02
2 -0.29
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 0.29
9 0.97

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000EEBB00000001

> <PUBCHEM_MMFF94_ENERGY>
10.1891

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12758877458741623328
18185500 45 17984142552283502567
21040471 1 18342170124155815054
21922407 69 17608064762111368816
23552423 10 18412823577510468423
24536 1 18200871893576267886
29004967 10 18191603968511281754
5084963 1 18202845443749124014

> <PUBCHEM_SHAPE_MULTIPOLES>
173.17
2.57
1.84
0.95
0.19
0.46
-0.31
-0.5
0.22
0
0.3
0.01
-0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.653

> <PUBCHEM_SHAPE_VOLUME>
111.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004234: 1,2-Dichloro-1,1,3,3,3-pentafluoropropane

Structure for CHEM004234: 1,2-Dichloro-1,1,3,3,3-pentafluoropropane