SynCED: Showing structure for CHEM004027: 2-Chloro-1,1,1-trifluoroethane

6408
  -OEChem-09292105083D

8  7  0     0  0  0  0  0  0999 V2000
    2.2469   -0.1039    0.0054 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -0.8664   -1.0259 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    0.7561   -0.0465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.6886    1.1460 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.0178   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    0.8850   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    1.4523   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    1.5892    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6408

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.34
3 -0.34
4 -0.34
5 1.02
6 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000190800000001

> <PUBCHEM_MMFF94_ENERGY>
3.2091

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9583526416819601052
20096714 4 18408038498590333668
21015797 1 10884441065143014053
24536 1 17823692165093962100
5943 1 8696402313146919403

> <PUBCHEM_SHAPE_MULTIPOLES>
103.53
2.16
0.95
0.87
1.17
0.07
0.02
0.1
0
-0.08
-0.01
-0.14
-0.23
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
182.479

> <PUBCHEM_SHAPE_VOLUME>
69.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM004027: 2-Chloro-1,1,1-trifluoroethane

Structure for CHEM004027: 2-Chloro-1,1,1-trifluoroethane