ContaminantDB: Showing structure for CHEM009498: Ethene, trifluoro(trifluoromethoxy)-

14474
  -OEChem-10091917053D

10  9  0     0  0  0  0  0  0999 V2000
    2.5832    1.0901    0.0006 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -0.6346   -1.1029 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.6361    1.1017 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.5140    0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -0.7086   -0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    1.5207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.7386    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.1867   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    0.2048    0.0002 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  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  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14474

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.34
10 0.3
2 -0.34
3 -0.34
4 -0.15
5 -0.15
6 -0.15
7 -0.36
8 1.3
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 7 acceptor

> <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>
0000388A00000001

> <PUBCHEM_MMFF94_ENERGY>
6.9742

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17968381152083931005
14325111 11 18410575080631979141
14390081 3 18411136948048134433
21040471 1 18410575071820491974
23552423 10 18335987454319529407
24536 1 18060136526871565024
29004967 10 16702301247693244090
5084963 1 18060145318706523715
5460574 1 9223239541530078241

> <PUBCHEM_SHAPE_MULTIPOLES>
156.28
3.74
1.19
0.73
0.71
0.06
0
0.48
0
0.24
0
-0.37
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
309.799

> <PUBCHEM_SHAPE_VOLUME>
91

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009498: Ethene, trifluoro(trifluoromethoxy)-

Structure for CHEM009498: Ethene, trifluoro(trifluoromethoxy)-