ContaminantDB: Showing structure for CHEM006946: OCTAFLUOROCYCLOBUTANE

8263
  -OEChem-09042103343D

12 12  0     0  0  0  0  0  0999 V2000
   -0.1668    1.4806    1.4541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    2.1542   -0.6093 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.2375    0.6137 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -0.1649   -1.4542 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.2381    0.6111 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.1640   -1.4538 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -2.1538   -0.6090 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -1.4809    1.4542 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    1.0572    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -0.1168   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    0.1170   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -1.0572    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8263

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.3
10 0.6
11 0.6
12 0.6
2 -0.3
3 -0.3
4 -0.3
5 -0.3
6 -0.3
7 -0.3
8 -0.3
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000204700000001

> <PUBCHEM_MMFF94_ENERGY>
5.5663

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10174385655882403718
13024252 1 13914875611926751820
137420 1 16770127745046947972
16945 1 18410855494487900284
21040471 1 18339089288221842519
241688 4 17903664898268397472
29004967 10 18334581239219311113
5084963 1 18042136387822421294
68250623 7 17334261885355151631

> <PUBCHEM_SHAPE_MULTIPOLES>
188.76
1.75
1.75
1.24
0
0
0
0
-0.09
0
0.09
0
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.083

> <PUBCHEM_SHAPE_VOLUME>
105.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006946: OCTAFLUOROCYCLOBUTANE

Structure for CHEM006946: OCTAFLUOROCYCLOBUTANE