ContaminantDB: Showing structure for CHEM011519: Glycine, N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]-

10507011
  -OEChem-01112315303D

37 36  0     0  0  0  0  0  0999 V2000
    3.4259    1.2457    0.5782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -1.3231   -1.3916 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -1.7506   -0.2669 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    1.2708   -1.6782 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.1803   -2.4254 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.6046    1.2794 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -0.0092    1.6816 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    2.0607   -1.4713 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    1.8018    0.4732 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    1.7954    0.3925 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    0.7358    2.0350 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -0.3798   -1.2230 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -0.6668    0.7414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    1.3790    0.0268 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    0.3106   -1.4315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454   -1.0794   -0.6711 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -2.0248    0.0458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -0.9419    1.4353 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    2.1011   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    1.8255    1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319   -2.0881   -0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -0.9185    1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    0.0432    0.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -0.7628   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    0.3567   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.4358    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    1.1170   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.5837    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.2867   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215    0.3186   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -0.9349    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -0.8670   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -1.2647    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -0.4103    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -0.3634   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185   -1.7610   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -2.3668   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  1 20  2  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 31  1  0  0  0  0
 18 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 37  1  0  0  0  0
 22 33  2  0  0  0  0
 23 32  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10507011

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.33
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 -0.65
2 -0.34
20 -0.65
21 -0.65
22 -0.57
23 -0.91
24 0.68
25 0.68
26 0.68
27 0.68
28 0.68
29 0.79
3 -0.34
30 0.68
31 1.02
32 0.42
33 0.66
34 0.42
37 0.5
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 acceptor
1 20 acceptor
1 21 acceptor
1 22 acceptor
1 23 donor
3 21 22 33 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
00A0530300000001

> <PUBCHEM_MMFF94_ENERGY>
21.5778

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15554443016287780146
10692045 39 14764075498289596638
11578080 2 16590539060964558271
12011746 2 17095519595635516075
12166972 35 18334580178188809369
12236239 1 18201999941082803176
12403260 363 17775567563095436737
12403814 3 17060060372053232417
12553582 1 15285634421702280684
12596602 18 18272929444859767282
12616971 3 16702018716202395696
12633257 1 17346321535352776528
13224815 77 16630257973672451453
13288520 33 17822010904277269527
13533116 47 18342174518287219056
13583140 156 18060131012212827717
13782708 43 18335138691889393810
13914758 101 18130784512912178969
14251764 18 18272368698757292176
14739800 52 17345184709482533776
15183329 4 13984660326984424458
15788980 27 18343865528136270153
16945 1 17967821543689010005
17349148 13 18340773731714809661
173720 79 15913325810411263772
17492 89 17680158661666826731
1813 80 16298380297064578180
18222031 100 17676203585350216776
21033648 29 18341314652633718849
21150785 3 11746940914722559363
21267235 1 17821736056899385427
21682296 61 18341055108160778966
23402539 116 17917708020277854357
23522609 53 17678765374603097700
23559900 14 18041562554332376496
23622692 88 17275382106286401268
392239 28 17561091345035456899
4340502 62 15051736391452226502
437815 12 18335421253640159544
5104073 3 18130232665074470843
59755656 215 18259983743589519130
9981440 41 16415205554910145087

> <PUBCHEM_SHAPE_MULTIPOLES>
530.86
13.68
1.92
1.58
13.18
0.21
-0.14
-6.66
2.69
0.92
-0.04
-0.34
0.22
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.303

> <PUBCHEM_SHAPE_VOLUME>
295.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011519: Glycine, N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]-

Structure for CHEM011519: Glycine, N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]-