ContaminantDB: Showing structure for CHEM012304: Propane, 1,1,1-trichloro-2,2,3,3-tetrafluoro-

67908
  -OEChem-10091910213D

11 10  0     0  0  0  0  0  0999 V2000
    2.4092    0.8806   -0.6643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -1.7791   -0.7206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.3748    1.8128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    0.6631   -1.4252 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    1.6957    0.4753 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    0.4214    0.2226 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -1.4871   -0.1518 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    0.4575   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.1812    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -0.2961    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.4556    1.5480 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  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  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
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67908

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.68
2 -0.29
3 -0.29
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 0.68
9 0.87

> <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>
0001094400000001

> <PUBCHEM_MMFF94_ENERGY>
5.362

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16166706898757792005
12897270 3 18341348746310330972
137420 1 14248939327587044225
16945 1 18340225032346792860
20711978 78 17559664036797323414
21040471 1 18272088266682232931
23235685 24 18341609304696070028
23552333 60 17967250875489401944
23552423 10 18264780873628281494
24536 1 18194953055080497380
29004967 10 18341905107509567994
5084963 1 17699288763492660409
528886 8 18271253801950045916

> <PUBCHEM_SHAPE_MULTIPOLES>
182.31
2.79
1.54
1.3
0.56
0.32
0.43
-0.14
0.03
-0.25
-0.31
-0.63
0.09
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.643

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012304: Propane, 1,1,1-trichloro-2,2,3,3-tetrafluoro-

Structure for CHEM012304: Propane, 1,1,1-trichloro-2,2,3,3-tetrafluoro-