ContaminantDB: Showing structure for CHEM004563: 1,1-Dichloro-1,2,3,3,3-pentafluoropropane

62310
  -OEChem-10091907453D

11 10  0     1  0  0  0  0  0999 V2000
   -1.3888    1.8596   -0.3955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -0.7193   -0.5580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -1.8141   -0.1299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.0310    1.3948 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.3818   -0.4923 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -0.5936   -0.5436 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    0.1125    1.2829 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.5070   -0.5329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2531    0.1380    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.1112   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -0.5080   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  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>
62310

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4
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 0.34
9 0.92

> <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>
0000F36600000001

> <PUBCHEM_MMFF94_ENERGY>
6.5831

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17984395667643729777
12897270 3 18410285909242569071
137420 1 13601390312314591294
16945 1 18187355519932127199
18185500 45 17976539742888776349
21040471 1 17977939090605281253
21922407 69 15503527917885755757
23552423 10 18409729530315057247
24536 1 17604444997975996383
29004967 10 18337106877816388891
5084963 1 18202003222147757887

> <PUBCHEM_SHAPE_MULTIPOLES>
173.17
2.97
1.54
0.97
0.28
0.39
-0.31
-0.28
0.39
0.41
0.29
-0.01
0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.832

> <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 CHEM004563: 1,1-Dichloro-1,2,3,3,3-pentafluoropropane

Structure for CHEM004563: 1,1-Dichloro-1,2,3,3,3-pentafluoropropane