ContaminantDB: Showing structure for CHEM004246: 1,3-Dichloro-1,1,2,2,3-pentafluoropropane

62353
  -OEChem-10091907333D

11 10  0     1  0  0  0  0  0999 V2000
   -1.7070    0.4656    1.6661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    1.7883   -0.1996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -1.7215    0.4528 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.6903   -1.4227 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.5740   -0.6366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    1.3843   -0.6691 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -0.5884    0.3849 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -0.4820   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    0.2012   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    0.2169    0.5368 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2128    0.3594    1.6111 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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  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
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62353

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
13
11
17
10
18
3
12
5
4
9
6
15
8
7
16
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.63
2 -0.29
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 0.68
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>
0000F39100000001

> <PUBCHEM_MMFF94_ENERGY>
2.2779

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16113964421221731742
16945 1 18335691737173048042
21040471 1 18264762336760305032
24536 1 17130417983089933847
29004967 10 18115877299760388778
5084963 1 18271515464063278656

> <PUBCHEM_SHAPE_MULTIPOLES>
173.17
2.66
1.49
1.19
0.33
0.14
0.12
0.56
0.4
0.39
-0.06
-0.43
0.07
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.493

> <PUBCHEM_SHAPE_VOLUME>
110.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004246: 1,3-Dichloro-1,1,2,2,3-pentafluoropropane

Structure for CHEM004246: 1,3-Dichloro-1,1,2,2,3-pentafluoropropane