SynCED: Showing structure for CHEM015013: 2,2,3,3,4,4,5,5-octafluorooxolane

164733
  -OEChem-10091910453D

13 13  0     0  0  0  0  0  0999 V2000
    1.4693   -1.6999    0.2007 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.8164   -1.6237 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -0.8163    1.6235 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -1.7000   -0.2008 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    1.1187   -0.6241 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    0.6915    1.4242 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    0.6918   -1.4240 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    1.1182    0.6244 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.5215   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -0.7171   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -0.7172    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    0.6628    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    0.6626   -0.1275 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
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  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>
164733

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.34
10 0.68
11 0.68
12 0.96
13 0.96
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 acceptor
5 9 10 11 12 13 rings

> <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>
0002837D00000002

> <PUBCHEM_MMFF94_ENERGY>
13.7407

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12893145523753090288
13024252 1 17244402420874903276
137420 1 11444997613837101854
16945 1 18338502097467864224
21040471 1 18412544288592983441
21922407 69 15358275903395356324
29004967 10 17413869821393244075
369184 2 17830141921735199864
5084963 1 18263625342731338812
68250623 7 18410854364911806626

> <PUBCHEM_SHAPE_MULTIPOLES>
203.47
2.15
1.58
1.21
0
0.27
0
-0.47
0
0
0
0
0.06
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.178

> <PUBCHEM_SHAPE_VOLUME>
112.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM015013: 2,2,3,3,4,4,5,5-octafluorooxolane

Structure for CHEM015013: 2,2,3,3,4,4,5,5-octafluorooxolane