ContaminantDB: Showing structure for CHEM062128: Perflisobutane

67724
  -OEChem-09202614003D

14 13  0     0  0  0  0  0  0999 V2000
   -0.0015    0.0017   -1.7565 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.7687   -0.4316 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.0537    1.4137 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    2.2794   -0.3329 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -1.4676    1.4134 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -1.7551   -0.4255 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -2.3196   -0.3413 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    1.5593   -0.4260 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    0.4345    1.4146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.5587   -0.3371 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.0011   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.0351    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -1.3964    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.3639    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67724

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 -0.34
11 0.34
12 1.02
13 1.02
14 1.02
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
0001088C00000001

> <PUBCHEM_MMFF94_ENERGY>
12.8611

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13635642002211366357
13024252 1 13698913854314755220
137420 1 14377419975743798791
16945 1 18340487897066517310
18185500 45 17907867206003477855
21040471 1 18339354287709345444
241688 4 18050287264802569507
2748010 2 18338233752216512805
5084963 1 18201161077919385861

> <PUBCHEM_SHAPE_MULTIPOLES>
215.38
2.09
2.08
1.15
0.42
0.39
0.17
-0.39
-0.06
-0.39
-0.06
-0.02
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.977

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM062128: Perflisobutane

Structure for CHEM062128: Perflisobutane