ContaminantDB: Showing structure for CHEM011862: Heptafluorobutanoyl fluoride

67632
  -OEChem-10101915303D

13 12  0     0  0  0  0  0  0999 V2000
    1.1740    1.7611   -0.0706 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.6482    1.6542 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    1.7407    0.1411 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.7526   -1.6518 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -0.5829   -1.4410 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -0.4564    0.4781 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.7327    0.2664 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -0.8199    1.3763 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.4035   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.6128    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    0.6245   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.5517   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -0.5929    0.0720 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 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  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
M  END
> <PUBCHEM_COMPOUND_CID>
67632

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.34
10 0.68
11 0.74
12 1.02
13 0.73
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.22
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001083000000001

> <PUBCHEM_MMFF94_ENERGY>
3.6245

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11347360512975673048
13024252 1 15431755011570624630
137420 1 12879573526198573445
14128692 85 18342745160400408502
16945 1 18411429392455552727
18185500 45 18265053526826523154
21040471 1 17977668602007097180
21922407 69 15625356065374892167
241688 4 18197490933949565483
29004967 10 18342740684986424786
369184 2 18199458870826668122
5084963 1 18057589061556702506

> <PUBCHEM_SHAPE_MULTIPOLES>
203.47
2.6
1.55
1.22
0.21
0.19
-0.03
-0.78
0.05
-0.18
-0.02
-0.1
0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.264

> <PUBCHEM_SHAPE_VOLUME>
115.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011862: Heptafluorobutanoyl fluoride

Structure for CHEM011862: Heptafluorobutanoyl fluoride