ContaminantDB: Showing structure for CHEM012356: 1-Propene, 1,1,2-trichloro-3,3,3-trifluoro-

67938
  -OEChem-10091910213D

9  8  0     0  0  0  0  0  0999 V2000
    0.1605   -2.2090   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -0.6076    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    1.9363   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -0.7959   -0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.9061    1.0904 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    0.9075   -1.0895 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    0.1995    0.0003 C   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  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67938

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.14
2 -0.14
3 -0.14
4 -0.34
5 -0.34
6 -0.34
7 1.16
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001096200000001

> <PUBCHEM_MMFF94_ENERGY>
7.8346

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8382874141524722961
15310529 11 17167869660103919078
18185500 45 18198342849249621778
21040471 1 18266459995603683360
23552423 10 17974004252301521918
24536 1 18130787892877218224
29004967 10 18264213517375777842
369184 2 15339115723870830654
5084963 1 18413103987335049066

> <PUBCHEM_SHAPE_MULTIPOLES>
169
3.04
2
0.78
0.92
0.33
0
0
0
0.41
0
-0.21
-0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.379

> <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 CHEM012356: 1-Propene, 1,1,2-trichloro-3,3,3-trifluoro-

Structure for CHEM012356: 1-Propene, 1,1,2-trichloro-3,3,3-trifluoro-