ContaminantDB: Showing structure for CHEM062129: Perfluoro-2,3-dimethylbutane

520741
  -OEChem-09202614023D

20 19  0     0  0  0  0  0  0999 V2000
    0.8831   -0.9336   -1.6190 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.9335   -1.6189 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.6204    0.6644 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    1.5930   -1.5188 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.2797   -0.4021 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -2.3943    0.5536 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -0.8174    1.9076 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -1.7428    0.5812 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -1.6206    0.6643 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.5929   -1.5188 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.2795   -0.4021 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    2.3942    0.5534 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    1.7428    0.5814 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    0.8175    1.9076 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.2804   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.2803   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    0.8178   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -1.3065    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -0.8178   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    1.3065    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520741

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 0.34
16 0.34
17 1.02
18 1.02
19 1.02
2 -0.34
20 1.02
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>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0007F22500000001

> <PUBCHEM_MMFF94_ENERGY>
35.4018

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18268165179018878256
10863032 1 18410289177301237305
10948715 1 18341060622376469552
12423570 1 17415587511932410117
12491281 212 17629511767161183569
13024252 1 12325628272186963036
13172582 1 17689998929535434778
13538477 17 18271520901755768757
13898156 1 18270681956839825156
141345 1 16602603249898471887
144361 1 18410856520985083971
14817 1 13624107481012033416
15001771 113 18335700503312250907
15775835 57 18337121055134395260
15881359 60 17099199824077687330
16945 1 17906453577467953247
21922407 69 18337391521998838352
23236772 104 18408890620054179528
23419403 2 16178950179855518041
23559900 14 18195532726170537348
2748010 2 18410855490192932951
353137 74 18339929319469093457
430814 3 18046093521375202236
5084963 1 18262236728618414620
528886 8 17750223871719880119

> <PUBCHEM_SHAPE_MULTIPOLES>
309.76
3.07
2.18
1.47
0
0
0.02
0
-0.33
0
0.34
0
0
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.721

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM062129: Perfluoro-2,3-dimethylbutane

Structure for CHEM062129: Perfluoro-2,3-dimethylbutane