ContaminantDB: Showing structure for CHEM043655: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanol

14571268
  -OEChem-10101915123D

27 26  0     0  0  0  0  0  0999 V2000
    1.1156   -1.8748    0.6294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -0.8182    1.6798 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -0.7099   -1.7182 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -1.8322   -0.7358 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    0.1918    2.1534 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    1.5806    1.0802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    0.3232   -2.1232 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    1.6442   -0.9695 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    1.1251   -1.2410 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    1.8019    0.4358 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    1.8218   -0.3197 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.0489    1.3190 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    0.0360   -1.1951 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.4714   -0.8323 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -1.5294    0.6980 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647   -0.0934    1.1458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -0.6805   -0.9127 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -0.7784    0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -0.7109    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.6702   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.4355    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.4923   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.7257   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    0.7239    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -0.3800   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.4015    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845   -1.4821    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14571268

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
35
66
85
7
95
39
58
45
6
75
94
20
18
61
40
60
8
17
92
63
23
59
62
57
97
65
52
5
48
98
41
79
36
31
28
69
86
90
24
54
10
87
21
67
27
93
2
49
74
51
32
72
99
91
70
44
42
43
88
11
13
77
82
12
64
19
3
29
76
50
96
37
9
73
81
30
22
83
16
33
15
38
78
84
53
14
26
56
80
55
46
68
25
71
4
34
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
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 -0.68
19 0.68
2 -0.34
20 0.68
21 0.68
22 0.68
23 0.68
24 0.68
25 0.96
26 1.02
27 0.4
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>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 18 acceptor
1 18 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
00DE570400000001

> <PUBCHEM_MMFF94_ENERGY>
16.2461

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18270685255416887017
10948715 1 18411140237934846497
11132069 177 17895470444391633161
12011746 2 18408601461924262975
12403814 3 17846778512016142845
12592029 89 18131359574457402662
12808571 1 18411423907645191632
13224815 77 16081085982888417805
13581323 91 17561360690533815300
13675066 3 16200433563383850774
14787075 74 17170409669070855661
14943859 89 18342172293309452466
15309172 13 18334573534069308355
15375358 24 7997973466123967409
15848702 151 18114747018997895194
16945 1 18338779170113457612
18186145 218 18411417323908687316
18981168 100 18266436802558712916
200 152 18259977185131552007
22854114 111 17846778528937360720
23402539 116 17060617776386223120
23493267 7 18339923693426056225
23559900 14 9295299335145357620
296302 2 16988547036196941018
3286 77 18272647973814201808
3323516 105 18335990774577214466
633830 44 18411136943863826589
74978 22 15554154973625396783
9981440 41 14400346236160656682

> <PUBCHEM_SHAPE_MULTIPOLES>
405.54
6.91
1.58
1.55
0.04
0.06
0.01
-0.25
0
-0.03
0
0.06
0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.474

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043655: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanol

Structure for CHEM043655: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanol