ContaminantDB: Showing structure for CHEM062173: Perfluoroglutaric anhydride

78995
  -OEChem-09202615113D

14 14  0     0  0  0  0  0  0999 V2000
    0.0002   -0.8463   -1.7334 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.2946   -0.1089 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -0.8940   -0.3541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.5741    1.5278 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.5742    1.5277 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -0.8930   -0.3545 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.7888   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    1.7909   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    1.7916   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.9706   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -0.3198    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.3194    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.1571   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.1575   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78995

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 0.68
11 0.74
12 0.74
13 0.66
14 0.66
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.3
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 acceptor
1 9 acceptor
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001349300000001

> <PUBCHEM_MMFF94_ENERGY>
18.4388

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12838489097025824135
13024252 1 17100014583906380948
16945 1 18122333584636001189
18185500 45 17692244557507547972
21040471 1 18340483469124312896
241688 4 16898493408149285320
2748010 2 18410294709230002012
5084963 1 18060419118418635227
528886 8 18269551628879709652

> <PUBCHEM_SHAPE_MULTIPOLES>
226.86
2.55
1.99
1.03
0
0.27
-0.11
0.62
-0.03
0
0.2
0
-0.34
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.792

> <PUBCHEM_SHAPE_VOLUME>
120.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM062173: Perfluoroglutaric anhydride

Structure for CHEM062173: Perfluoroglutaric anhydride