SynCED: Showing structure for CHEM045129: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro octane

2776163
  -OEChem-10101916103D

26 25  0     0  0  0  0  0  0999 V2000
   -0.9384    0.2428   -2.1377 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.5114   -1.3342 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.3636    1.1580 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    2.1138   -0.3885 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -1.8212   -0.5705 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.0213   -1.8727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    0.6936    1.5383 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.0472    1.1553 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.6310    1.6009 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.9587    0.4630 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.5475    0.3651 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    0.1996   -0.7073 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    0.2404    1.4747 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    0.4821   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    0.9764    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.7552   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    0.0413    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -0.7401    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.4095   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    0.3121    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -1.3403    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    0.4610   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -0.9544   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976   -1.6471   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -2.2431    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848   -0.8439    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2776163

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
5
18
31
20
35
9
2
4
22
17
26
38
16
7
10
33
24
14
32
37
23
12
21
13
30
3
8
19
28
41
27
11
15
6
34
25
36
29
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 0.68
15 0.68
16 0.68
17 0.68
18 0.68
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>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 21 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
002A5C6300000001

> <PUBCHEM_MMFF94_ENERGY>
13.5566

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 10735890468725379379
10863032 1 18267296547705800561
10948715 1 16558750156559160312
11132069 177 17845926441785663623
12011746 2 18335421283198476694
12808571 1 16200436891957066512
13571099 22 14562526284305451321
13693222 15 18410011009660451747
14115302 16 13190336859747356139
14181834 199 17241897673167565103
14787075 74 17841984778425514801
14943859 89 15626216944625460954
15309172 13 18131060541585476342
15775835 57 16415474956601423864
15881359 60 17972565991880693381
16945 1 18186813499122237265
17834072 14 16877935053571424439
18186145 218 11455885862638480042
19010151 120 17894905252370474201
200 152 17676476259384900747
20233049 118 7997426987454951247
20511035 2 15622288153087060928
20525323 117 17967813808305099853
20653085 51 9943516444948556287
21501502 16 18262799532247373144
231179 274 11815356887652843339
23388829 49 18337673117604054405
23419403 2 16228267803241075396
23557571 272 18342748394811638073
23559900 14 18336820879933316410
25 1 12247684889284032972
2748010 2 18193554471847254342
276578 36 15339124545533268231
296302 2 17313103068347540853
3286 77 18113886170402701096
430814 3 16486970678770200804
528886 8 11887954358567870060
5337951 7 12895070755881469810
81228 2 16444183102187049365

> <PUBCHEM_SHAPE_MULTIPOLES>
337.61
5.38
1.64
1.51
1.71
0.08
0.25
-1.04
-1.21
0.14
0.05
-0.17
0.04
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.984

> <PUBCHEM_SHAPE_VOLUME>
186.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM045129: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro octane

Structure for CHEM045129: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro octane

Structure