ContaminantDB: Showing structure for CHEM009720: 1-[Difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl]-1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene

86373
  -OEChem-10091917103D

47 49  0     1  0  0  0  0  0999 V2000
   -1.3134    1.3844   -1.2222 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -0.7268   -1.2953 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.8888   -2.1348 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -2.3676    0.8098 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -1.3983    1.9977 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    0.3604    1.9632 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    2.0922    1.4053 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    1.7572    0.2288 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    0.3949    1.9257 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -2.6275   -0.6884 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.5140    1.1307 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -0.5510   -1.6135 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    1.1784   -2.1470 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -2.9570   -1.1393 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -3.6551    0.8178 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.3393   -0.1254 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    2.5585    1.7354 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    2.9519   -0.2752 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    1.7756   -0.2808 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    0.1790    1.0134 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    2.0542   -0.8977 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329    0.4833   -2.1291 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    1.4744    1.6611 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.5375    2.3744 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -0.0383    1.8670 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -1.6052    0.6378 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    0.9754   -2.6092 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -1.0324   -1.8908 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064   -0.0033   -0.7751 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    1.7760   -0.1275 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.4257   -0.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2879   -0.3653   -0.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6959   -0.4968   -0.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5060   -1.6728    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.2096    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -1.7981   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    0.4615    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.2773   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -2.5393    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.0050    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.9591    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    1.0480    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    0.7121   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    0.1697    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    0.2741   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -0.2661    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    0.4528   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 35  1  0  0  0  0
  8 37  1  0  0  0  0
  9 37  1  0  0  0  0
 10 36  1  0  0  0  0
 11 36  1  0  0  0  0
 12 38  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 26 46  1  0  0  0  0
 27 45  1  0  0  0  0
 28 45  1  0  0  0  0
 29 47  1  0  0  0  0
 30 47  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 33 36  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 41  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86373

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
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 -0.34
18 -0.34
19 -0.34
2 -0.34
20 -0.34
21 -0.34
22 -0.34
23 -0.34
24 -0.34
25 -0.34
26 -0.34
27 -0.34
28 -0.34
29 -0.34
3 -0.34
30 -0.34
31 0.34
32 0.34
33 0.34
34 0.68
35 0.68
36 0.68
37 0.68
38 0.68
39 0.68
4 -0.34
40 0.34
41 0.68
42 0.68
43 0.68
44 0.68
45 0.68
46 0.68
47 0.68
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 31 32 33 34 36 39 rings
6 31 33 35 38 41 42 rings
6 40 43 44 45 46 47 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0001516500000001

> <PUBCHEM_MMFF94_ENERGY>
92.703

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.267

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 13552916298749720406
10675989 125 17185308739281930665
10863032 1 18201997682188747579
11115154 58 12902393577524345707
11135609 201 15142964074037001996
11135926 11 16153704341817761986
11578080 2 18057321910438830232
12156800 1 16741492279294123315
12236239 1 17894910724269527208
12422481 6 17750793238333310006
12788726 201 18044381766671218003
131258 38 16752154497147358939
13224815 77 18336265734098768322
13583140 156 17346880061442624590
13726171 33 18122368984057622484
13782708 43 17060337473999148415
14068700 675 18192709167193073543
14294032 229 18267305340448938925
14790565 3 18266743472183366849
14840074 17 17821734905299634501
15021287 119 17168419381763803592
15131766 46 16734411488408423268
15183329 4 18259983752553551782
15361156 5 17704074031497357512
15484559 13 15151035249473081894
15788980 27 17775284963132329564
16752209 62 18338230565393399451
17349148 13 18342453738131876996
1813 80 9222936080779439795
18608769 82 18341618161420197219
20511986 3 18041265639185548616
20775438 99 16328179510684246407
21033648 144 18261384611544644468
21033648 29 17417800769263534282
21033650 10 17844549746128208544
22121540 332 16978767829155388833
22122407 14 16950572025955989773
22393880 68 17131837521378957244
23559900 14 18342183271857758462
23569917 315 18335136458522971475
350125 39 18334576875960053107
4015057 19 16988837293817692232
404807 14 14616335116469898349
4058900 60 18044372726402713593
4098825 35 14979956939744443713
460360 51 18337680719633300010
469060 322 17969236671421049691
508706 21 18060703891956356180
5104073 3 17968090967187903256
57527295 17 17489305239668977894
70251023 43 17333924748040908119

> <PUBCHEM_SHAPE_MULTIPOLES>
749.03
11.28
2.64
1.99
7.22
1.06
0.18
-3.13
1.49
-2.69
-0.34
0.78
-0.19
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1756.843

> <PUBCHEM_SHAPE_VOLUME>
364.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009720: 1-[Difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl]-1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene

Structure for CHEM009720: 1-[Difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl]-1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluoronaphthalene