ContaminantDB: Showing structure for CHEM004567: 1,3-Dichloro-1,1,2,3,3-pentafluoropropane

62318
  -OEChem-10091907453D

11 10  0     0  0  0  0  0  0999 V2000
    1.5911   -1.7193    0.4454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    0.4452    0.6309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.8102    0.1249 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.7288    0.6160 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    0.1612   -1.2935 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.1399   -1.3724 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.5470    0.2886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    0.5065    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.0167    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.2290   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.5057    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  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>
62318

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.97
2 -0.29
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 0.34
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>
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>
0000F36E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.577

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16527812875797521668
15310529 11 16298391201839018058
16945 1 18333731329410259157
18185500 45 18410009952945632994
21040471 1 18409738352188224763
23235685 24 18260271854015602698
23235687 12 17167865300237431383
23552423 10 18187653461549966562
24536 1 18339071691746092603
29004967 10 18333452053477942329
5084963 1 17387141866274409731

> <PUBCHEM_SHAPE_MULTIPOLES>
173.17
3.09
1.46
0.98
0.93
0.21
-0.3
0.17
0.52
-0.41
0.22
0.01
-0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.92

> <PUBCHEM_SHAPE_VOLUME>
111.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004567: 1,3-Dichloro-1,1,2,3,3-pentafluoropropane

Structure for CHEM004567: 1,3-Dichloro-1,1,2,3,3-pentafluoropropane