ContaminantDB: Showing structure for CHEM012305: Perfluoropropionyl fluoride

67912
  -OEChem-10101915303D

10  9  0     0  0  0  0  0  0999 V2000
   -0.0269   -1.5706   -0.8754 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -1.2294    1.2748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    0.9604   -1.2443 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    1.2994    0.9096 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.3083    0.0820 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    0.6479    1.0331 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.3283   -1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.6034    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.3432   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    0.1325   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67912

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.34
10 0.73
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.22
7 -0.57
8 0.74
9 1.02

> <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>
0001094800000001

> <PUBCHEM_MMFF94_ENERGY>
0.9584

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15883124261436416682
21040471 1 18410294704950534014
24536 1 17911788081742701415
29004967 10 13470401184345717302
5084963 1 18260549987407575742
5943 1 10965750151917675738

> <PUBCHEM_SHAPE_MULTIPOLES>
156.28
2.24
1.21
1.14
0.22
0.23
-0.02
-0.5
0.05
-0.18
-0.01
0.2
-0.05
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.982

> <PUBCHEM_SHAPE_VOLUME>
91.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012305: Perfluoropropionyl fluoride

Structure for CHEM012305: Perfluoropropionyl fluoride