ContaminantDB: Showing structure for CHEM010097: 1,1,1,2,2,3,4,5,5,5-Decafluoropentane

86240
  -OEChem-10101915333D

17 16  0     1  0  0  0  0  0999 V2000
    0.5981   -1.8565   -0.2695 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.0723    1.6128 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -1.0477    1.2918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.5508   -0.7386 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    1.1437    0.5536 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.6771   -1.4741 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.9310   -0.0467 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.5727    0.3125 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    1.6554    0.6132 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    1.0944   -1.3977 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036   -0.5957   -0.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0056    0.3807    0.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3464   -0.6201    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.3217   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.6838   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -0.4027   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    1.4102    0.1779 H   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 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86240

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
13
6
11
3
10
5
9
8
2
12
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
10 -0.34
11 0.34
12 0.34
13 0.68
14 1.02
15 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>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000150E000000001

> <PUBCHEM_MMFF94_ENERGY>
7.6312

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18059300868106801855
12897270 3 18273777155060078452
12932764 1 18272099339355958718
13024252 1 18040714805308242167
13764800 53 18337965557495121729
14325111 11 18342174483679463230
15775835 57 18201720669260817422
16945 1 18200591389093400035
18186145 218 18060144240949411212
20653085 51 17203058386983842193
21028194 46 18334012757126531364
22802520 49 17987816128179989180
23235685 24 18412260610545982753
23402539 116 18059279985912765181
23557571 272 17915466205909691436
23559900 14 17988924466941478270
2748010 2 18056747961047432121
305870 269 18114451302183639010
3248919 1 17749668597036663694
369184 2 18202283627693455463
5084963 1 18186518795651542652
528886 8 18272367568268309328
8030462 33 18335704983174013910

> <PUBCHEM_SHAPE_MULTIPOLES>
235.96
4.56
1.44
1.11
1.15
0.25
-0.02
-1.15
0.35
-0.34
0.06
0.05
-0.11
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.157

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010097: 1,1,1,2,2,3,4,5,5,5-Decafluoropentane

Structure for CHEM010097: 1,1,1,2,2,3,4,5,5,5-Decafluoropentane