Showing metabocard for Ganglioside GD2 (d18:1/18:1(11Z)) (HMDB0011853)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:18:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011853 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD2 (d18:1/18:1(11Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD2 (d18:1/18:1(11Z)) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GD2 (d18:1/18:1(11Z)) is a GD2 ganglioside. A glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD2 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. The GD2 ganglioside is a cell surface component that appears on the surface of metastatic melanoma cells and is a marker for the progression of the disease. [PubMed ID 9216084]Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0011853 (Ganglioside GD2 (d18:1/18:1(11Z)))
Mrv0541 02241202182D
116120 0 0 1 0 999 V2000
5.6222 -13.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -12.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 -13.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -12.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6222 -11.5920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3366 -12.0045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0511 -11.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0511 -10.7670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3366 -10.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6222 -10.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -10.3545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9077 -9.5295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1690 -9.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 -9.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 -9.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 -10.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2499 -10.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9705 -9.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5491 -9.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9010 -10.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3366 -12.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5022 -8.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5003 -9.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2138 -9.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7849 -9.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0713 -9.3211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0733 -8.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3597 -8.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 -8.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6424 -9.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3559 -9.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3540 -10.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6386 -10.9678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6366 -11.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3743 -12.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0675 -10.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9551 -8.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4084 -8.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7530 -7.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7437 -7.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7886 -8.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2912 -4.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5897 -5.4363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0729 -6.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3714 -6.8485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1868 -6.9745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7035 -6.3314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4050 -5.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5189 -6.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4853 -7.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2576 -5.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8476 -4.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5692 -5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8577 -5.9579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3326 -6.5942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6209 -7.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4345 -7.5038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9597 -6.8675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6713 -6.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7733 -7.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7230 -8.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0957 -8.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7557 -5.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1916 -3.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7956 -3.8201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9709 -3.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5750 -4.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0039 -5.2677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8287 -5.2486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2246 -4.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 -4.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5419 -3.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7626 -2.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7792 -5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3683 -6.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3650 -5.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4929 -7.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2023 -6.9864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9218 -7.3899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6311 -6.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3507 -7.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0599 -6.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7795 -7.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4888 -6.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2084 -7.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9176 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6373 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3465 -6.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0661 -7.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7753 -6.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4950 -7.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2042 -6.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9238 -7.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9321 -8.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1918 -6.1614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.6332 -6.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0517 -5.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3378 -6.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6228 -5.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9089 -6.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1939 -5.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4799 -6.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7649 -5.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0504 -5.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3365 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6215 -5.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9076 -6.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1926 -5.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4787 -6.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7636 -5.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0497 -6.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3347 -5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6208 -6.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9057 -5.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9046 -4.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
65 64 1 1 0 0 0
64 74 1 0 0 0 0
65 66 1 0 0 0 0
65 70 1 0 0 0 0
66 67 1 0 0 0 0
66 73 1 1 0 0 0
67 68 1 0 0 0 0
67 72 1 1 0 0 0
68 69 1 0 0 0 0
68 71 1 6 0 0 0
69 70 1 0 0 0 0
69 51 1 1 0 0 0
75 71 1 0 0 0 0
76 75 1 0 0 0 0
77 75 2 0 0 0 0
78 60 1 0 0 0 0
79 78 1 0 0 0 0
80 79 1 0 0 0 0
81 80 1 0 0 0 0
82 81 2 0 0 0 0
83 82 1 0 0 0 0
84 83 1 0 0 0 0
85 84 1 0 0 0 0
86 85 1 0 0 0 0
87 86 1 0 0 0 0
88 87 1 0 0 0 0
89 88 1 0 0 0 0
90 89 1 0 0 0 0
91 90 1 0 0 0 0
92 91 1 0 0 0 0
93 92 1 0 0 0 0
94 93 1 0 0 0 0
80 95 1 1 0 0 0
79 96 1 6 0 0 0
97 94 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105104 2 0 0 0 0
106105 1 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
109108 1 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114113 1 0 0 0 0
115114 1 0 0 0 0
116115 2 0 0 0 0
96115 1 0 0 0 0
M END
3D MOL for HMDB0011853 (Ganglioside GD2 (d18:1/18:1(11Z)))HMDB0011853
RDKit 3D
Ganglioside GD2 (d18:1/18:1(11Z))
253257 0 0 0 0 0 0 0 0999 V2000
3.2372 -4.4563 7.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -3.9497 6.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -3.2832 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -2.1069 8.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1198 -1.5261 8.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4532 -0.3887 9.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 0.3942 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 0.3726 10.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -0.5515 9.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 0.2348 9.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 -0.7078 8.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 -1.6160 7.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 -0.8232 6.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 -1.7829 5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 -1.0958 3.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 -0.1924 4.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 0.4700 3.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 -0.6485 2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 -1.0600 1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4711 -1.1207 2.7511 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 -1.7867 2.7887 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7399 -1.3302 3.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 -0.0757 3.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 0.9201 3.6882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9111 1.1168 2.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 2.2213 1.7991 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8967 2.3090 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3440 3.5154 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 3.5012 2.4788 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5038 3.5984 2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 4.2927 0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7304 5.5906 1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9747 6.2012 -0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1589 7.4255 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 8.3179 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 5.2035 -1.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9935 5.8467 -2.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 5.3781 -3.2296 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1897 6.2519 -2.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 5.4442 -2.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4706 6.0389 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8595 7.3031 -2.5604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 5.2737 -4.3124 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4255 6.3759 -4.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 4.9880 -5.2074 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7695 5.6248 -6.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 5.5648 -4.6572 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0615 5.1123 -5.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 5.8247 -5.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 7.3188 -5.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 5.2703 -4.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 4.2582 -1.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3802 4.8729 -0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 4.2411 -1.3428 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6081 5.3210 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 6.2637 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 5.2034 -1.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 3.1536 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 2.5597 -0.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5290 1.5485 0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 1.9810 -2.1329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2492 1.4453 -2.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4783 0.0436 -2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7255 -0.5730 -3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5724 -0.7316 -2.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 3.0080 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 2.3851 -4.4350 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1108 1.3622 -4.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 1.7629 -4.6009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3627 0.8519 -3.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0821 0.3931 -3.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 0.9517 -5.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 1.0477 -6.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0459 2.2448 -7.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 3.1726 -7.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 2.4313 -8.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2699 -0.1266 -7.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -1.3965 -7.2459 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3047 -2.0648 -6.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 -1.2285 -6.8529 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6099 -2.3051 -7.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 -3.1685 -6.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 -4.2988 -6.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 -3.1170 -5.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 0.1599 -7.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 0.5864 -7.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5261 2.0224 -7.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 0.1754 -8.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9427 -1.1474 -8.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 1.1139 -8.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 0.9173 -7.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 0.9245 -6.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 3.9583 -2.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 3.5268 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5421 2.2043 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 3.3713 3.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5688 4.4909 4.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 2.0890 4.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9526 1.8750 5.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5149 -3.3391 2.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7784 -3.9015 3.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 -3.8609 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 -4.5595 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 -5.0812 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 -4.5399 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -5.0551 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 -6.5361 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1123 -7.1022 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4614 -6.4920 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3515 -6.9552 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0878 -6.7616 3.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9203 -7.3644 3.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0584 -6.9636 5.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9783 -7.5133 6.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -7.0343 5.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 -7.6131 6.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 -3.9845 7.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -4.2714 8.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 -5.5550 7.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -4.8071 6.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 -3.2506 6.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -4.0031 7.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 -2.8721 6.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -1.3019 7.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 -2.3400 9.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -1.2340 7.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -2.4235 9.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 0.2866 9.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 -0.8264 10.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 1.2297 11.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 1.1469 11.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 -1.3883 9.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -1.0103 10.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 0.8904 8.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 0.8624 9.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5279 -0.1713 7.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1497 -1.4020 9.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 -2.1950 7.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8644 -2.3099 6.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 -0.1792 6.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 -0.2422 5.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 -2.4137 5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7019 -2.4735 4.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8047 -1.8669 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 -0.5905 3.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 0.6820 4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 -0.6417 5.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 1.0296 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 1.1447 3.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 -1.9928 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -1.7971 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -1.3388 4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6009 -2.0381 3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3612 0.3741 4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 2.2950 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3451 1.5311 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4258 2.1301 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4368 4.2374 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 4.2638 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2244 4.5101 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 6.4660 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 7.2588 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4711 7.9072 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 8.6785 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 4.5890 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 4.4086 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 4.4958 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3601 5.3660 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 6.0379 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6920 7.5181 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3805 4.4010 -4.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3915 6.2187 -4.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 3.9099 -5.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 6.4228 -6.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 6.7109 -4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 3.9950 -5.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3094 5.2333 -6.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 7.6169 -5.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 7.5913 -6.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 7.7771 -4.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 3.4292 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 5.8305 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1740 2.3202 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0045 3.5873 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 3.2787 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 0.9201 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 1.1133 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9601 2.0853 -2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6194 -0.0018 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8142 -1.6342 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7005 -0.5952 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4023 3.6151 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 3.1165 -5.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 0.7482 -5.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 2.5787 -4.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1945 1.3765 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 -0.0315 -3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 -0.3658 -3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 3.3057 -8.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 -0.2443 -7.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 0.1344 -8.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -2.1305 -8.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 -2.7640 -5.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 -1.2774 -5.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -2.4858 -8.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 -5.2659 -6.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 -4.1349 -6.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 -4.2512 -8.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 0.4254 -8.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0405 0.3805 -6.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 2.2192 -8.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 0.3426 -9.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 -1.2837 -8.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 2.1603 -8.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 0.9883 -9.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2314 0.1376 -7.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 3.5123 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 2.2707 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 3.3993 4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 4.4578 5.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 2.2534 4.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 0.9092 5.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 -3.4612 3.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 -3.8754 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 -3.6465 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2321 -4.8020 2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4888 -4.6756 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -6.1679 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 -4.9068 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4642 -3.4462 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 -4.7567 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 -4.5699 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -6.7957 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 -7.0877 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 -7.1243 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 -8.1897 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 -6.6864 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 -5.3511 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 -8.0664 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3895 -6.4750 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 -5.6288 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9991 -7.1065 3.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 -7.0095 3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 -8.4702 3.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -7.3636 5.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0257 -5.8682 5.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 -8.6302 6.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 -7.1297 7.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 -7.4411 4.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 -5.9378 5.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 -8.3071 6.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -8.1503 7.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -6.7512 7.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
36 52 1 0
52 53 1 0
54 53 1 1
54 55 1 0
55 56 2 0
55 57 1 0
54 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 2 0
61 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
69 72 1 0
73 72 1 1
73 74 1 0
74 75 2 0
74 76 1 0
73 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
82 84 2 0
80 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
85 92 1 0
66 93 1 0
52 94 1 0
94 95 1 0
29 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
21100 1 0
100101 1 0
100102 1 0
102103 2 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
114115 1 0
115116 1 0
98 24 1 0
94 31 1 0
47 38 1 0
93 54 1 0
92 73 1 0
1117 1 0
1118 1 0
1119 1 0
2120 1 0
2121 1 0
3122 1 0
3123 1 0
4124 1 0
4125 1 0
5126 1 0
5127 1 0
6128 1 0
6129 1 0
7130 1 0
8131 1 0
9132 1 0
9133 1 0
10134 1 0
10135 1 0
11136 1 0
11137 1 0
12138 1 0
12139 1 0
13140 1 0
13141 1 0
14142 1 0
14143 1 0
15144 1 0
15145 1 0
16146 1 0
16147 1 0
17148 1 0
17149 1 0
20150 1 0
21151 1 6
22152 1 0
22153 1 0
24154 1 1
26155 1 6
27156 1 0
27157 1 0
28158 1 0
29159 1 6
31160 1 6
33161 1 1
34162 1 0
34163 1 0
35164 1 0
36165 1 1
38166 1 6
40167 1 1
41168 1 0
41169 1 0
42170 1 0
43171 1 1
44172 1 0
45173 1 6
46174 1 0
47175 1 1
48176 1 0
48177 1 0
50178 1 0
50179 1 0
50180 1 0
52181 1 6
57182 1 0
58183 1 0
58184 1 0
59185 1 6
60186 1 0
61187 1 1
62188 1 0
64189 1 0
64190 1 0
64191 1 0
66192 1 0
67193 1 6
68194 1 0
69195 1 6
70196 1 0
70197 1 0
71198 1 0
76199 1 0
77200 1 0
77201 1 0
78202 1 6
79203 1 0
80204 1 1
81205 1 0
83206 1 0
83207 1 0
83208 1 0
85209 1 0
86210 1 1
87211 1 0
88212 1 6
89213 1 0
90214 1 0
90215 1 0
91216 1 0
94217 1 1
95218 1 0
96219 1 1
97220 1 0
98221 1 1
99222 1 0
100223 1 1
101224 1 0
102225 1 0
103226 1 0
104227 1 0
104228 1 0
105229 1 0
105230 1 0
106231 1 0
106232 1 0
107233 1 0
107234 1 0
108235 1 0
108236 1 0
109237 1 0
109238 1 0
110239 1 0
110240 1 0
111241 1 0
111242 1 0
112243 1 0
112244 1 0
113245 1 0
113246 1 0
114247 1 0
114248 1 0
115249 1 0
115250 1 0
116251 1 0
116252 1 0
116253 1 0
M END
3D SDF for HMDB0011853 (Ganglioside GD2 (d18:1/18:1(11Z)))
Mrv0541 02241202182D
116120 0 0 1 0 999 V2000
5.6222 -13.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -12.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 -13.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -12.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6222 -11.5920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3366 -12.0045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0511 -11.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0511 -10.7670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3366 -10.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6222 -10.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -10.3545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9077 -9.5295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1690 -9.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 -9.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 -9.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 -10.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2499 -10.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9705 -9.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5491 -9.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9010 -10.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3366 -12.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5022 -8.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5003 -9.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2138 -9.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7849 -9.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0713 -9.3211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0733 -8.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3597 -8.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6443 -8.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6424 -9.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3559 -9.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3540 -10.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6386 -10.9678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6366 -11.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3743 -12.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0675 -10.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9551 -8.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4084 -8.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7530 -7.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7437 -7.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7886 -8.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2912 -4.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5897 -5.4363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0729 -6.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3714 -6.8485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1868 -6.9745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7035 -6.3314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4050 -5.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5189 -6.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4853 -7.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2576 -5.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8476 -4.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5692 -5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8577 -5.9579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3326 -6.5942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6209 -7.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4345 -7.5038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9597 -6.8675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6713 -6.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7733 -7.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7230 -8.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0957 -8.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7557 -5.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1916 -3.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7956 -3.8201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9709 -3.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5750 -4.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0039 -5.2677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8287 -5.2486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2246 -4.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 -4.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5419 -3.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7626 -2.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7792 -5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3683 -6.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3650 -5.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4929 -7.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2023 -6.9864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9218 -7.3899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6311 -6.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3507 -7.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0599 -6.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7795 -7.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4888 -6.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2084 -7.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9176 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6373 -7.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3465 -6.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0661 -7.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7753 -6.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4950 -7.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2042 -6.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9238 -7.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9321 -8.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1918 -6.1614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.6332 -6.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0517 -5.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3378 -6.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6228 -5.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9089 -6.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1939 -5.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4799 -6.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7649 -5.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0504 -5.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3365 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6215 -5.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9076 -6.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1926 -5.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4787 -6.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7636 -5.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0497 -6.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3347 -5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6208 -6.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9057 -5.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9046 -4.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 1 1 0 0 0
29 40 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 6 0 0 0
33 34 1 0 0 0 0
33 20 1 1 0 0 0
34 35 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
43 42 1 1 0 0 0
42 52 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 51 1 1 0 0 0
45 46 1 0 0 0 0
45 40 1 1 0 0 0
46 47 1 0 0 0 0
46 50 1 6 0 0 0
47 48 1 0 0 0 0
47 49 1 1 0 0 0
54 53 1 1 0 0 0
53 63 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 49 1 6 0 0 0
56 57 1 0 0 0 0
56 62 1 1 0 0 0
57 58 1 0 0 0 0
57 61 1 6 0 0 0
58 59 1 0 0 0 0
58 60 1 1 0 0 0
65 64 1 1 0 0 0
64 74 1 0 0 0 0
65 66 1 0 0 0 0
65 70 1 0 0 0 0
66 67 1 0 0 0 0
66 73 1 1 0 0 0
67 68 1 0 0 0 0
67 72 1 1 0 0 0
68 69 1 0 0 0 0
68 71 1 6 0 0 0
69 70 1 0 0 0 0
69 51 1 1 0 0 0
75 71 1 0 0 0 0
76 75 1 0 0 0 0
77 75 2 0 0 0 0
78 60 1 0 0 0 0
79 78 1 0 0 0 0
80 79 1 0 0 0 0
81 80 1 0 0 0 0
82 81 2 0 0 0 0
83 82 1 0 0 0 0
84 83 1 0 0 0 0
85 84 1 0 0 0 0
86 85 1 0 0 0 0
87 86 1 0 0 0 0
88 87 1 0 0 0 0
89 88 1 0 0 0 0
90 89 1 0 0 0 0
91 90 1 0 0 0 0
92 91 1 0 0 0 0
93 92 1 0 0 0 0
94 93 1 0 0 0 0
80 95 1 1 0 0 0
79 96 1 6 0 0 0
97 94 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105104 2 0 0 0 0
106105 1 0 0 0 0
107106 1 0 0 0 0
108107 1 0 0 0 0
109108 1 0 0 0 0
110109 1 0 0 0 0
111110 1 0 0 0 0
112111 1 0 0 0 0
113112 1 0 0 0 0
114113 1 0 0 0 0
115114 1 0 0 0 0
116115 2 0 0 0 0
96115 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0011853
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C79H137N3O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(95)82-49(50(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-107-74-66(101)65(100)68(56(42-86)109-74)111-75-67(102)72(69(57(43-87)110-75)112-73-48(36-45(3)88)61(96)63(98)54(40-84)108-73)116-79(77(105)106)38-52(93)60(81-47(5)90)71(115-79)64(99)55(41-85)113-78(76(103)104)37-51(92)59(80-46(4)89)70(114-78)62(97)53(94)39-83/h16,18,32,34,48-57,59-75,83-87,91-94,96-102H,6-15,17,19-31,33,35-44H2,1-5H3,(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/b18-16-,34-32+/t48-,49+,50-,51+,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69+,70?,71?,72-,73+,74-,75+,78-,79+/m1/s1
> <INCHI_KEY>
RGJYAXNXZYDRCC-BKCQNFCASA-N
> <FORMULA>
C79H137N3O34
> <MOLECULAR_WEIGHT>
1672.9328
> <EXACT_MASS>
1671.908348547
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
181.43955348667546
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.69
> <JCHEM_LOGP>
2.0043383406666626
> <ALOGPS_LOGS>
-4.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1250382092230886
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4576634472366403
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6400320114521794
> <JCHEM_POLAR_SURFACE_AREA>
594.9500000000003
> <JCHEM_REFRACTIVITY>
406.80679999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.45e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0011853 (Ganglioside GD2 (d18:1/18:1(11Z)))HMDB0011853
RDKit 3D
Ganglioside GD2 (d18:1/18:1(11Z))
253257 0 0 0 0 0 0 0 0999 V2000
3.2372 -4.4563 7.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -3.9497 6.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -3.2832 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -2.1069 8.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1198 -1.5261 8.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4532 -0.3887 9.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 0.3942 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 0.3726 10.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -0.5515 9.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 0.2348 9.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 -0.7078 8.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 -1.6160 7.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 -0.8232 6.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 -1.7829 5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 -1.0958 3.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 -0.1924 4.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 0.4700 3.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 -0.6485 2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 -1.0600 1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4711 -1.1207 2.7511 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 -1.7867 2.7887 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7399 -1.3302 3.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 -0.0757 3.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 0.9201 3.6882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9111 1.1168 2.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 2.2213 1.7991 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8967 2.3090 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3440 3.5154 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 3.5012 2.4788 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5038 3.5984 2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 4.2927 0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7304 5.5906 1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9747 6.2012 -0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1589 7.4255 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 8.3179 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 5.2035 -1.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9935 5.8467 -2.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 5.3781 -3.2296 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1897 6.2519 -2.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 5.4442 -2.8856 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4706 6.0389 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8595 7.3031 -2.5604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 5.2737 -4.3124 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4255 6.3759 -4.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 4.9880 -5.2074 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7695 5.6248 -6.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 5.5648 -4.6572 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0615 5.1123 -5.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 5.8247 -5.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 7.3188 -5.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 5.2703 -4.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 4.2582 -1.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3802 4.8729 -0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 4.2411 -1.3428 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6081 5.3210 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 6.2637 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 5.2034 -1.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 3.1536 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 2.5597 -0.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5290 1.5485 0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 1.9810 -2.1329 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2492 1.4453 -2.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4783 0.0436 -2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7255 -0.5730 -3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5724 -0.7316 -2.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 3.0080 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 2.3851 -4.4350 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1108 1.3622 -4.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 1.7629 -4.6009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3627 0.8519 -3.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0821 0.3931 -3.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 0.9517 -5.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 1.0477 -6.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0459 2.2448 -7.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 3.1726 -7.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 2.4313 -8.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2699 -0.1266 -7.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -1.3965 -7.2459 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3047 -2.0648 -6.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 -1.2285 -6.8529 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6099 -2.3051 -7.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 -3.1685 -6.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 -4.2988 -6.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 -3.1170 -5.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 0.1599 -7.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 0.5864 -7.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5261 2.0224 -7.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 0.1754 -8.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9427 -1.1474 -8.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 1.1139 -8.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 0.9173 -7.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 0.9245 -6.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 3.9583 -2.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 3.5268 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5421 2.2043 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 3.3713 3.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5688 4.4909 4.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 2.0890 4.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9526 1.8750 5.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5149 -3.3391 2.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7784 -3.9015 3.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 -3.8609 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 -4.5595 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 -5.0812 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 -4.5399 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -5.0551 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 -6.5361 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1123 -7.1022 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4614 -6.4920 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3515 -6.9552 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0878 -6.7616 3.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9203 -7.3644 3.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0584 -6.9636 5.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9783 -7.5133 6.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -7.0343 5.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 -7.6131 6.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 -3.9845 7.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -4.2714 8.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 -5.5550 7.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -4.8071 6.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 -3.2506 6.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -4.0031 7.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 -2.8721 6.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -1.3019 7.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 -2.3400 9.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -1.2340 7.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -2.4235 9.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 0.2866 9.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 -0.8264 10.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 1.2297 11.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 1.1469 11.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 -1.3883 9.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -1.0103 10.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 0.8904 8.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 0.8624 9.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5279 -0.1713 7.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1497 -1.4020 9.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 -2.1950 7.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8644 -2.3099 6.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 -0.1792 6.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 -0.2422 5.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 -2.4137 5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7019 -2.4735 4.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8047 -1.8669 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 -0.5905 3.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 0.6820 4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 -0.6417 5.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 1.0296 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 1.1447 3.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 -1.9928 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -1.7971 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -1.3388 4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6009 -2.0381 3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3612 0.3741 4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 2.2950 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3451 1.5311 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4258 2.1301 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4368 4.2374 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 4.2638 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2244 4.5101 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 6.4660 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 7.2588 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4711 7.9072 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 8.6785 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 4.5890 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 4.4086 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 4.4958 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3601 5.3660 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 6.0379 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6920 7.5181 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3805 4.4010 -4.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3915 6.2187 -4.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 3.9099 -5.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 6.4228 -6.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 6.7109 -4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 3.9950 -5.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3094 5.2333 -6.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 7.6169 -5.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 7.5913 -6.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 7.7771 -4.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 3.4292 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 5.8305 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1740 2.3202 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0045 3.5873 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0444 3.2787 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 0.9201 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 1.1133 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9601 2.0853 -2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6194 -0.0018 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8142 -1.6342 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7005 -0.5952 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4023 3.6151 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 3.1165 -5.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 0.7482 -5.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 2.5787 -4.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1945 1.3765 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 -0.0315 -3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 -0.3658 -3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 3.3057 -8.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 -0.2443 -7.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 0.1344 -8.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -2.1305 -8.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 -2.7640 -5.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 -1.2774 -5.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -2.4858 -8.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 -5.2659 -6.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 -4.1349 -6.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 -4.2512 -8.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 0.4254 -8.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0405 0.3805 -6.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 2.2192 -8.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 0.3426 -9.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 -1.2837 -8.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 2.1603 -8.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 0.9883 -9.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2314 0.1376 -7.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 3.5123 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 2.2707 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 3.3993 4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 4.4578 5.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 2.2534 4.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 0.9092 5.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 -3.4612 3.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 -3.8754 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 -3.6465 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2321 -4.8020 2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4888 -4.6756 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -6.1679 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 -4.9068 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4642 -3.4462 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 -4.7567 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 -4.5699 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -6.7957 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 -7.0877 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 -7.1243 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 -8.1897 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 -6.6864 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 -5.3511 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 -8.0664 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3895 -6.4750 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 -5.6288 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9991 -7.1065 3.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 -7.0095 3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 -8.4702 3.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -7.3636 5.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0257 -5.8682 5.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 -8.6302 6.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 -7.1297 7.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 -7.4411 4.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 -5.9378 5.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 -8.3071 6.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -8.1503 7.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -6.7512 7.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
36 52 1 0
52 53 1 0
54 53 1 1
54 55 1 0
55 56 2 0
55 57 1 0
54 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 2 0
61 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
69 72 1 0
73 72 1 1
73 74 1 0
74 75 2 0
74 76 1 0
73 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
82 84 2 0
80 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
85 92 1 0
66 93 1 0
52 94 1 0
94 95 1 0
29 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
21100 1 0
100101 1 0
100102 1 0
102103 2 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
114115 1 0
115116 1 0
98 24 1 0
94 31 1 0
47 38 1 0
93 54 1 0
92 73 1 0
1117 1 0
1118 1 0
1119 1 0
2120 1 0
2121 1 0
3122 1 0
3123 1 0
4124 1 0
4125 1 0
5126 1 0
5127 1 0
6128 1 0
6129 1 0
7130 1 0
8131 1 0
9132 1 0
9133 1 0
10134 1 0
10135 1 0
11136 1 0
11137 1 0
12138 1 0
12139 1 0
13140 1 0
13141 1 0
14142 1 0
14143 1 0
15144 1 0
15145 1 0
16146 1 0
16147 1 0
17148 1 0
17149 1 0
20150 1 0
21151 1 6
22152 1 0
22153 1 0
24154 1 1
26155 1 6
27156 1 0
27157 1 0
28158 1 0
29159 1 6
31160 1 6
33161 1 1
34162 1 0
34163 1 0
35164 1 0
36165 1 1
38166 1 6
40167 1 1
41168 1 0
41169 1 0
42170 1 0
43171 1 1
44172 1 0
45173 1 6
46174 1 0
47175 1 1
48176 1 0
48177 1 0
50178 1 0
50179 1 0
50180 1 0
52181 1 6
57182 1 0
58183 1 0
58184 1 0
59185 1 6
60186 1 0
61187 1 1
62188 1 0
64189 1 0
64190 1 0
64191 1 0
66192 1 0
67193 1 6
68194 1 0
69195 1 6
70196 1 0
70197 1 0
71198 1 0
76199 1 0
77200 1 0
77201 1 0
78202 1 6
79203 1 0
80204 1 1
81205 1 0
83206 1 0
83207 1 0
83208 1 0
85209 1 0
86210 1 1
87211 1 0
88212 1 6
89213 1 0
90214 1 0
90215 1 0
91216 1 0
94217 1 1
95218 1 0
96219 1 1
97220 1 0
98221 1 1
99222 1 0
100223 1 1
101224 1 0
102225 1 0
103226 1 0
104227 1 0
104228 1 0
105229 1 0
105230 1 0
106231 1 0
106232 1 0
107233 1 0
107234 1 0
108235 1 0
108236 1 0
109237 1 0
109238 1 0
110239 1 0
110240 1 0
111241 1 0
111242 1 0
112243 1 0
112244 1 0
113245 1 0
113246 1 0
114247 1 0
114248 1 0
115249 1 0
115250 1 0
116251 1 0
116252 1 0
116253 1 0
M END
PDB for HMDB0011853 (Ganglioside GD2 (d18:1/18:1(11Z)))HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 10.495 -24.718 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.161 -23.948 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 7.827 -24.718 0.000 0.00 0.00 O+0 HETATM 4 N UNK 0 9.161 -22.408 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 10.495 -21.638 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.828 -22.408 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.162 -21.638 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.162 -20.098 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 11.828 -19.328 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 10.495 -20.098 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.161 -19.328 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.161 -17.788 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.782 -16.992 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 6.403 -17.788 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 10.540 -16.992 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 7.827 -20.098 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 13.533 -18.744 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 14.878 -18.078 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 12.225 -17.721 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 14.749 -19.674 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 11.828 -23.948 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 21.471 -15.866 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 21.467 -17.405 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 22.799 -18.179 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 20.132 -18.172 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 18.800 -17.399 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.803 -15.859 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.471 -15.086 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.136 -15.853 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 16.132 -17.393 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 17.464 -18.166 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.461 -19.706 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.125 -20.473 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 16.122 -22.065 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 17.499 -22.864 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 18.793 -20.479 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 14.850 -15.334 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 13.829 -16.203 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 14.472 -13.594 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 16.322 -14.087 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 20.139 -15.092 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 17.344 -8.712 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.901 -10.148 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.936 -11.348 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 17.493 -12.784 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 19.015 -13.019 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 19.980 -11.819 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 19.423 -10.383 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 21.502 -12.054 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 19.573 -14.455 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 15.414 -11.113 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 18.382 -7.549 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 23.463 -9.679 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 24.001 -11.121 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 23.021 -12.309 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 23.559 -13.752 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 25.078 -14.007 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 26.058 -12.819 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 25.520 -11.377 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 27.577 -13.075 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 25.616 -15.450 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 22.579 -14.940 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 21.944 -9.423 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 15.291 -5.780 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.552 -7.131 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 13.012 -7.166 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 12.273 -8.517 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 13.074 -9.833 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 14.614 -9.797 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 15.353 -8.446 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 12.328 -11.132 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 10.734 -8.553 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 12.212 -5.851 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 14.490 -4.464 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 10.788 -11.136 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 10.021 -12.471 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 10.015 -9.804 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 28.920 -13.828 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 30.244 -13.041 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 31.587 -13.794 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 32.911 -13.008 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 34.255 -13.761 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 35.578 -12.974 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 36.922 -13.727 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 38.246 -12.941 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 39.589 -13.694 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 40.913 -12.907 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 42.256 -13.660 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 43.580 -12.874 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 44.923 -13.627 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 46.247 -12.840 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 47.591 -13.593 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 48.915 -12.807 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 50.258 -13.560 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 31.607 -15.334 0.000 0.00 0.00 O+0 HETATM 96 N UNK 0 30.225 -11.501 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 51.582 -12.773 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 54.230 -10.698 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 52.897 -11.470 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 51.563 -10.702 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 50.230 -11.474 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 48.895 -10.706 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 47.562 -11.477 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 46.228 -10.709 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 44.894 -10.711 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 43.561 -11.483 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 42.227 -10.715 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 40.894 -11.487 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 39.560 -10.719 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 38.227 -11.490 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 36.892 -10.722 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 35.559 -11.494 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 34.225 -10.726 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 32.892 -11.498 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 31.557 -10.730 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 31.555 -9.189 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 10 CONECT 6 5 7 21 CONECT 7 6 8 CONECT 8 7 9 17 20 CONECT 9 8 10 CONECT 10 5 9 11 CONECT 11 10 12 16 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 CONECT 16 11 CONECT 17 8 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 8 33 CONECT 21 6 CONECT 22 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 31 CONECT 27 26 28 41 CONECT 28 27 29 CONECT 29 28 30 37 40 CONECT 30 29 31 CONECT 31 26 30 32 CONECT 32 31 33 36 CONECT 33 32 34 20 CONECT 34 33 35 CONECT 35 34 CONECT 36 32 CONECT 37 29 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 29 45 CONECT 41 27 CONECT 42 43 52 CONECT 43 42 44 48 CONECT 44 43 45 51 CONECT 45 44 46 40 CONECT 46 45 47 50 CONECT 47 46 48 49 CONECT 48 43 47 CONECT 49 47 55 CONECT 50 46 CONECT 51 44 69 CONECT 52 42 CONECT 53 54 63 CONECT 54 53 55 59 CONECT 55 54 56 49 CONECT 56 55 57 62 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 54 58 CONECT 60 58 78 CONECT 61 57 CONECT 62 56 CONECT 63 53 CONECT 64 65 74 CONECT 65 64 66 70 CONECT 66 65 67 73 CONECT 67 66 68 72 CONECT 68 67 69 71 CONECT 69 68 70 51 CONECT 70 65 69 CONECT 71 68 75 CONECT 72 67 CONECT 73 66 CONECT 74 64 CONECT 75 71 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 60 79 CONECT 79 78 80 96 CONECT 80 79 81 95 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 97 CONECT 95 80 CONECT 96 79 115 CONECT 97 94 CONECT 98 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 96 CONECT 116 115 MASTER 0 0 0 0 0 0 0 0 116 0 240 0 END 3D PDB for HMDB0011853 (Ganglioside GD2 (d18:1/18:1(11Z)))COMPND HMDB0011853 HETATM 1 C1 UNL 1 3.237 -4.456 7.870 1.00 0.00 C HETATM 2 C2 UNL 1 2.309 -3.950 6.795 1.00 0.00 C HETATM 3 C3 UNL 1 1.091 -3.283 7.392 1.00 0.00 C HETATM 4 C4 UNL 1 1.458 -2.107 8.254 1.00 0.00 C HETATM 5 C5 UNL 1 0.120 -1.526 8.836 1.00 0.00 C HETATM 6 C6 UNL 1 0.453 -0.389 9.702 1.00 0.00 C HETATM 7 C7 UNL 1 -0.482 0.394 10.430 1.00 0.00 C HETATM 8 C8 UNL 1 -1.758 0.373 10.526 1.00 0.00 C HETATM 9 C9 UNL 1 -2.670 -0.551 9.834 1.00 0.00 C HETATM 10 C10 UNL 1 -3.712 0.235 9.028 1.00 0.00 C HETATM 11 C11 UNL 1 -4.650 -0.708 8.354 1.00 0.00 C HETATM 12 C12 UNL 1 -4.062 -1.616 7.324 1.00 0.00 C HETATM 13 C13 UNL 1 -3.478 -0.823 6.155 1.00 0.00 C HETATM 14 C14 UNL 1 -2.906 -1.783 5.152 1.00 0.00 C HETATM 15 C15 UNL 1 -2.294 -1.096 3.969 1.00 0.00 C HETATM 16 C16 UNL 1 -1.216 -0.192 4.431 1.00 0.00 C HETATM 17 C17 UNL 1 -0.389 0.470 3.339 1.00 0.00 C HETATM 18 C18 UNL 1 0.194 -0.649 2.494 1.00 0.00 C HETATM 19 O1 UNL 1 -0.593 -1.060 1.628 1.00 0.00 O HETATM 20 N1 UNL 1 1.471 -1.121 2.751 1.00 0.00 N HETATM 21 C19 UNL 1 2.681 -1.787 2.789 1.00 0.00 C HETATM 22 C20 UNL 1 3.740 -1.330 3.742 1.00 0.00 C HETATM 23 O2 UNL 1 4.250 -0.076 3.553 1.00 0.00 O HETATM 24 C21 UNL 1 3.245 0.920 3.688 1.00 0.00 C HETATM 25 O3 UNL 1 2.911 1.117 2.334 1.00 0.00 O HETATM 26 C22 UNL 1 3.424 2.221 1.799 1.00 0.00 C HETATM 27 C23 UNL 1 4.897 2.309 1.704 1.00 0.00 C HETATM 28 O4 UNL 1 5.344 3.515 1.145 1.00 0.00 O HETATM 29 C24 UNL 1 2.839 3.501 2.479 1.00 0.00 C HETATM 30 O5 UNL 1 1.504 3.598 2.117 1.00 0.00 O HETATM 31 C25 UNL 1 1.293 4.293 0.945 1.00 0.00 C HETATM 32 O6 UNL 1 0.730 5.591 1.085 1.00 0.00 O HETATM 33 C26 UNL 1 0.975 6.201 -0.175 1.00 0.00 C HETATM 34 C27 UNL 1 0.159 7.426 -0.381 1.00 0.00 C HETATM 35 O7 UNL 1 0.523 8.318 0.656 1.00 0.00 O HETATM 36 C28 UNL 1 0.918 5.203 -1.307 1.00 0.00 C HETATM 37 O8 UNL 1 0.994 5.847 -2.550 1.00 0.00 O HETATM 38 C29 UNL 1 2.072 5.378 -3.230 1.00 0.00 C HETATM 39 O9 UNL 1 3.190 6.252 -2.741 1.00 0.00 O HETATM 40 C30 UNL 1 4.325 5.444 -2.886 1.00 0.00 C HETATM 41 C31 UNL 1 5.471 6.039 -2.142 1.00 0.00 C HETATM 42 O10 UNL 1 5.860 7.303 -2.560 1.00 0.00 O HETATM 43 C32 UNL 1 4.666 5.274 -4.312 1.00 0.00 C HETATM 44 O11 UNL 1 5.426 6.376 -4.723 1.00 0.00 O HETATM 45 C33 UNL 1 3.502 4.988 -5.207 1.00 0.00 C HETATM 46 O12 UNL 1 3.769 5.625 -6.426 1.00 0.00 O HETATM 47 C34 UNL 1 2.197 5.565 -4.657 1.00 0.00 C HETATM 48 C35 UNL 1 1.062 5.112 -5.493 1.00 0.00 C HETATM 49 C36 UNL 1 -0.186 5.825 -5.198 1.00 0.00 C HETATM 50 C37 UNL 1 -0.206 7.319 -5.356 1.00 0.00 C HETATM 51 O13 UNL 1 -1.173 5.270 -4.842 1.00 0.00 O HETATM 52 C38 UNL 1 -0.204 4.258 -1.078 1.00 0.00 C HETATM 53 O14 UNL 1 -1.380 4.873 -0.849 1.00 0.00 O HETATM 54 C39 UNL 1 -2.534 4.241 -1.343 1.00 0.00 C HETATM 55 C40 UNL 1 -3.608 5.321 -1.070 1.00 0.00 C HETATM 56 O15 UNL 1 -3.411 6.264 -0.310 1.00 0.00 O HETATM 57 O16 UNL 1 -4.813 5.203 -1.717 1.00 0.00 O HETATM 58 C41 UNL 1 -2.893 3.154 -0.361 1.00 0.00 C HETATM 59 C42 UNL 1 -4.258 2.560 -0.781 1.00 0.00 C HETATM 60 O17 UNL 1 -4.529 1.548 0.165 1.00 0.00 O HETATM 61 C43 UNL 1 -3.978 1.981 -2.133 1.00 0.00 C HETATM 62 N2 UNL 1 -5.249 1.445 -2.625 1.00 0.00 N HETATM 63 C44 UNL 1 -5.478 0.044 -2.627 1.00 0.00 C HETATM 64 C45 UNL 1 -6.725 -0.573 -3.115 1.00 0.00 C HETATM 65 O18 UNL 1 -4.572 -0.732 -2.191 1.00 0.00 O HETATM 66 C46 UNL 1 -3.428 3.008 -3.058 1.00 0.00 C HETATM 67 C47 UNL 1 -3.126 2.385 -4.435 1.00 0.00 C HETATM 68 O19 UNL 1 -4.111 1.362 -4.532 1.00 0.00 O HETATM 69 C48 UNL 1 -1.808 1.763 -4.601 1.00 0.00 C HETATM 70 C49 UNL 1 -1.363 0.852 -3.440 1.00 0.00 C HETATM 71 O20 UNL 1 -0.082 0.393 -3.823 1.00 0.00 O HETATM 72 O21 UNL 1 -1.793 0.952 -5.695 1.00 0.00 O HETATM 73 C50 UNL 1 -0.908 1.048 -6.709 1.00 0.00 C HETATM 74 C51 UNL 1 -1.046 2.245 -7.516 1.00 0.00 C HETATM 75 O22 UNL 1 -1.831 3.173 -7.285 1.00 0.00 O HETATM 76 O23 UNL 1 -0.249 2.431 -8.673 1.00 0.00 O HETATM 77 C52 UNL 1 -1.270 -0.127 -7.662 1.00 0.00 C HETATM 78 C53 UNL 1 -0.646 -1.397 -7.246 1.00 0.00 C HETATM 79 O24 UNL 1 -1.305 -2.065 -6.206 1.00 0.00 O HETATM 80 C54 UNL 1 0.827 -1.228 -6.853 1.00 0.00 C HETATM 81 N3 UNL 1 1.610 -2.305 -7.328 1.00 0.00 N HETATM 82 C55 UNL 1 2.247 -3.168 -6.408 1.00 0.00 C HETATM 83 C56 UNL 1 3.067 -4.299 -6.998 1.00 0.00 C HETATM 84 O25 UNL 1 2.219 -3.117 -5.176 1.00 0.00 O HETATM 85 C57 UNL 1 1.180 0.160 -7.220 1.00 0.00 C HETATM 86 C58 UNL 1 2.625 0.586 -7.016 1.00 0.00 C HETATM 87 O26 UNL 1 2.526 2.022 -7.216 1.00 0.00 O HETATM 88 C59 UNL 1 3.561 0.175 -8.111 1.00 0.00 C HETATM 89 O27 UNL 1 3.943 -1.147 -8.143 1.00 0.00 O HETATM 90 C60 UNL 1 4.767 1.114 -8.185 1.00 0.00 C HETATM 91 O28 UNL 1 5.654 0.917 -7.142 1.00 0.00 O HETATM 92 O29 UNL 1 0.400 0.925 -6.300 1.00 0.00 O HETATM 93 O30 UNL 1 -2.597 3.958 -2.642 1.00 0.00 O HETATM 94 C61 UNL 1 0.213 3.527 0.239 1.00 0.00 C HETATM 95 O31 UNL 1 0.542 2.204 -0.039 1.00 0.00 O HETATM 96 C62 UNL 1 2.954 3.371 3.935 1.00 0.00 C HETATM 97 O32 UNL 1 3.569 4.491 4.564 1.00 0.00 O HETATM 98 C63 UNL 1 3.558 2.089 4.479 1.00 0.00 C HETATM 99 O33 UNL 1 2.953 1.875 5.775 1.00 0.00 O HETATM 100 C64 UNL 1 2.515 -3.339 2.978 1.00 0.00 C HETATM 101 O34 UNL 1 3.778 -3.901 3.038 1.00 0.00 O HETATM 102 C65 UNL 1 1.796 -3.861 1.801 1.00 0.00 C HETATM 103 C66 UNL 1 0.690 -4.560 1.901 1.00 0.00 C HETATM 104 C67 UNL 1 -0.039 -5.081 0.710 1.00 0.00 C HETATM 105 C68 UNL 1 -1.462 -4.540 0.647 1.00 0.00 C HETATM 106 C69 UNL 1 -2.178 -5.055 -0.562 1.00 0.00 C HETATM 107 C70 UNL 1 -2.325 -6.536 -0.631 1.00 0.00 C HETATM 108 C71 UNL 1 -3.112 -7.102 0.570 1.00 0.00 C HETATM 109 C72 UNL 1 -4.461 -6.492 0.629 1.00 0.00 C HETATM 110 C73 UNL 1 -5.352 -6.955 1.694 1.00 0.00 C HETATM 111 C74 UNL 1 -5.088 -6.762 3.111 1.00 0.00 C HETATM 112 C75 UNL 1 -3.920 -7.364 3.790 1.00 0.00 C HETATM 113 C76 UNL 1 -4.058 -6.964 5.284 1.00 0.00 C HETATM 114 C77 UNL 1 -2.978 -7.513 6.132 1.00 0.00 C HETATM 115 C78 UNL 1 -1.616 -7.034 5.717 1.00 0.00 C HETATM 116 C79 UNL 1 -0.546 -7.613 6.631 1.00 0.00 C HETATM 117 H1 UNL 1 4.232 -3.984 7.721 1.00 0.00 H HETATM 118 H2 UNL 1 2.776 -4.271 8.835 1.00 0.00 H HETATM 119 H3 UNL 1 3.351 -5.555 7.731 1.00 0.00 H HETATM 120 H4 UNL 1 1.921 -4.807 6.168 1.00 0.00 H HETATM 121 H5 UNL 1 2.828 -3.251 6.118 1.00 0.00 H HETATM 122 H6 UNL 1 0.409 -4.003 7.882 1.00 0.00 H HETATM 123 H7 UNL 1 0.514 -2.872 6.507 1.00 0.00 H HETATM 124 H8 UNL 1 1.851 -1.302 7.572 1.00 0.00 H HETATM 125 H9 UNL 1 2.136 -2.340 9.078 1.00 0.00 H HETATM 126 H10 UNL 1 -0.420 -1.234 7.918 1.00 0.00 H HETATM 127 H11 UNL 1 -0.290 -2.424 9.350 1.00 0.00 H HETATM 128 H12 UNL 1 1.172 0.287 9.112 1.00 0.00 H HETATM 129 H13 UNL 1 1.231 -0.826 10.456 1.00 0.00 H HETATM 130 H14 UNL 1 0.007 1.230 11.083 1.00 0.00 H HETATM 131 H15 UNL 1 -2.248 1.147 11.212 1.00 0.00 H HETATM 132 H16 UNL 1 -2.274 -1.388 9.314 1.00 0.00 H HETATM 133 H17 UNL 1 -3.313 -1.010 10.672 1.00 0.00 H HETATM 134 H18 UNL 1 -3.264 0.890 8.280 1.00 0.00 H HETATM 135 H19 UNL 1 -4.272 0.862 9.754 1.00 0.00 H HETATM 136 H20 UNL 1 -5.528 -0.171 7.903 1.00 0.00 H HETATM 137 H21 UNL 1 -5.150 -1.402 9.108 1.00 0.00 H HETATM 138 H22 UNL 1 -3.231 -2.195 7.767 1.00 0.00 H HETATM 139 H23 UNL 1 -4.864 -2.310 6.990 1.00 0.00 H HETATM 140 H24 UNL 1 -2.674 -0.179 6.560 1.00 0.00 H HETATM 141 H25 UNL 1 -4.291 -0.242 5.671 1.00 0.00 H HETATM 142 H26 UNL 1 -2.097 -2.414 5.603 1.00 0.00 H HETATM 143 H27 UNL 1 -3.702 -2.474 4.801 1.00 0.00 H HETATM 144 H28 UNL 1 -1.805 -1.867 3.298 1.00 0.00 H HETATM 145 H29 UNL 1 -3.044 -0.591 3.328 1.00 0.00 H HETATM 146 H30 UNL 1 -1.730 0.682 4.947 1.00 0.00 H HETATM 147 H31 UNL 1 -0.586 -0.642 5.206 1.00 0.00 H HETATM 148 H32 UNL 1 -1.119 1.030 2.704 1.00 0.00 H HETATM 149 H33 UNL 1 0.364 1.145 3.646 1.00 0.00 H HETATM 150 H34 UNL 1 1.177 -1.993 1.641 1.00 0.00 H HETATM 151 H35 UNL 1 3.185 -1.797 1.759 1.00 0.00 H HETATM 152 H36 UNL 1 3.364 -1.339 4.809 1.00 0.00 H HETATM 153 H37 UNL 1 4.601 -2.038 3.614 1.00 0.00 H HETATM 154 H38 UNL 1 2.361 0.374 4.096 1.00 0.00 H HETATM 155 H39 UNL 1 3.058 2.295 0.735 1.00 0.00 H HETATM 156 H40 UNL 1 5.345 1.531 1.015 1.00 0.00 H HETATM 157 H41 UNL 1 5.426 2.130 2.655 1.00 0.00 H HETATM 158 H42 UNL 1 5.437 4.237 1.816 1.00 0.00 H HETATM 159 H43 UNL 1 3.415 4.264 1.986 1.00 0.00 H HETATM 160 H44 UNL 1 2.224 4.510 0.433 1.00 0.00 H HETATM 161 H45 UNL 1 2.085 6.466 -0.094 1.00 0.00 H HETATM 162 H46 UNL 1 -0.917 7.259 -0.300 1.00 0.00 H HETATM 163 H47 UNL 1 0.471 7.907 -1.321 1.00 0.00 H HETATM 164 H48 UNL 1 1.440 8.678 0.481 1.00 0.00 H HETATM 165 H49 UNL 1 1.902 4.589 -1.319 1.00 0.00 H HETATM 166 H50 UNL 1 2.446 4.409 -2.799 1.00 0.00 H HETATM 167 H51 UNL 1 4.069 4.496 -2.356 1.00 0.00 H HETATM 168 H52 UNL 1 6.360 5.366 -2.271 1.00 0.00 H HETATM 169 H53 UNL 1 5.270 6.038 -1.047 1.00 0.00 H HETATM 170 H54 UNL 1 6.692 7.518 -2.020 1.00 0.00 H HETATM 171 H55 UNL 1 5.380 4.401 -4.376 1.00 0.00 H HETATM 172 H56 UNL 1 6.392 6.219 -4.564 1.00 0.00 H HETATM 173 H57 UNL 1 3.437 3.910 -5.395 1.00 0.00 H HETATM 174 H58 UNL 1 4.320 6.423 -6.288 1.00 0.00 H HETATM 175 H59 UNL 1 2.306 6.711 -4.832 1.00 0.00 H HETATM 176 H60 UNL 1 0.930 3.995 -5.365 1.00 0.00 H HETATM 177 H61 UNL 1 1.309 5.233 -6.592 1.00 0.00 H HETATM 178 H62 UNL 1 -1.231 7.617 -5.661 1.00 0.00 H HETATM 179 H63 UNL 1 0.530 7.591 -6.101 1.00 0.00 H HETATM 180 H64 UNL 1 0.078 7.777 -4.386 1.00 0.00 H HETATM 181 H65 UNL 1 -0.301 3.429 -1.835 1.00 0.00 H HETATM 182 H66 UNL 1 -5.022 5.831 -2.492 1.00 0.00 H HETATM 183 H67 UNL 1 -2.174 2.320 -0.320 1.00 0.00 H HETATM 184 H68 UNL 1 -3.004 3.587 0.637 1.00 0.00 H HETATM 185 H69 UNL 1 -5.044 3.279 -0.687 1.00 0.00 H HETATM 186 H70 UNL 1 -3.784 0.920 0.262 1.00 0.00 H HETATM 187 H71 UNL 1 -3.296 1.113 -1.918 1.00 0.00 H HETATM 188 H72 UNL 1 -5.960 2.085 -2.967 1.00 0.00 H HETATM 189 H73 UNL 1 -7.619 -0.002 -2.827 1.00 0.00 H HETATM 190 H74 UNL 1 -6.814 -1.634 -2.807 1.00 0.00 H HETATM 191 H75 UNL 1 -6.700 -0.595 -4.238 1.00 0.00 H HETATM 192 H76 UNL 1 -4.402 3.615 -3.338 1.00 0.00 H HETATM 193 H77 UNL 1 -3.365 3.116 -5.197 1.00 0.00 H HETATM 194 H78 UNL 1 -3.915 0.748 -5.279 1.00 0.00 H HETATM 195 H79 UNL 1 -1.029 2.579 -4.680 1.00 0.00 H HETATM 196 H80 UNL 1 -1.194 1.376 -2.509 1.00 0.00 H HETATM 197 H81 UNL 1 -1.996 -0.031 -3.452 1.00 0.00 H HETATM 198 H82 UNL 1 0.232 -0.366 -3.308 1.00 0.00 H HETATM 199 H83 UNL 1 0.211 3.306 -8.874 1.00 0.00 H HETATM 200 H84 UNL 1 -2.373 -0.244 -7.625 1.00 0.00 H HETATM 201 H85 UNL 1 -1.007 0.134 -8.695 1.00 0.00 H HETATM 202 H86 UNL 1 -0.639 -2.130 -8.083 1.00 0.00 H HETATM 203 H87 UNL 1 -0.742 -2.764 -5.828 1.00 0.00 H HETATM 204 H88 UNL 1 0.851 -1.277 -5.722 1.00 0.00 H HETATM 205 H89 UNL 1 1.706 -2.486 -8.341 1.00 0.00 H HETATM 206 H90 UNL 1 2.759 -5.266 -6.612 1.00 0.00 H HETATM 207 H91 UNL 1 4.121 -4.135 -6.669 1.00 0.00 H HETATM 208 H92 UNL 1 3.084 -4.251 -8.087 1.00 0.00 H HETATM 209 H93 UNL 1 0.882 0.425 -8.220 1.00 0.00 H HETATM 210 H94 UNL 1 3.041 0.380 -6.052 1.00 0.00 H HETATM 211 H95 UNL 1 2.404 2.219 -8.163 1.00 0.00 H HETATM 212 H96 UNL 1 3.065 0.343 -9.131 1.00 0.00 H HETATM 213 H97 UNL 1 4.924 -1.284 -8.201 1.00 0.00 H HETATM 214 H98 UNL 1 4.413 2.160 -8.107 1.00 0.00 H HETATM 215 H99 UNL 1 5.304 0.988 -9.140 1.00 0.00 H HETATM 216 HA0 UNL 1 6.231 0.138 -7.227 1.00 0.00 H HETATM 217 HA1 UNL 1 -0.674 3.512 0.907 1.00 0.00 H HETATM 218 HA2 UNL 1 1.192 2.271 -0.812 1.00 0.00 H HETATM 219 HA3 UNL 1 1.917 3.399 4.435 1.00 0.00 H HETATM 220 HA4 UNL 1 3.321 4.458 5.533 1.00 0.00 H HETATM 221 HA5 UNL 1 4.626 2.253 4.782 1.00 0.00 H HETATM 222 HA6 UNL 1 2.930 0.909 5.971 1.00 0.00 H HETATM 223 HA7 UNL 1 2.009 -3.461 3.930 1.00 0.00 H HETATM 224 HA8 UNL 1 4.275 -3.875 2.205 1.00 0.00 H HETATM 225 HA9 UNL 1 2.209 -3.646 0.832 1.00 0.00 H HETATM 226 HB0 UNL 1 0.232 -4.802 2.863 1.00 0.00 H HETATM 227 HB1 UNL 1 0.489 -4.676 -0.176 1.00 0.00 H HETATM 228 HB2 UNL 1 -0.070 -6.168 0.639 1.00 0.00 H HETATM 229 HB3 UNL 1 -2.030 -4.907 1.541 1.00 0.00 H HETATM 230 HB4 UNL 1 -1.464 -3.446 0.630 1.00 0.00 H HETATM 231 HB5 UNL 1 -1.548 -4.757 -1.448 1.00 0.00 H HETATM 232 HB6 UNL 1 -3.157 -4.570 -0.752 1.00 0.00 H HETATM 233 HB7 UNL 1 -2.911 -6.796 -1.512 1.00 0.00 H HETATM 234 HB8 UNL 1 -1.385 -7.088 -0.665 1.00 0.00 H HETATM 235 HB9 UNL 1 -2.494 -7.124 1.446 1.00 0.00 H HETATM 236 HC0 UNL 1 -3.263 -8.190 0.273 1.00 0.00 H HETATM 237 HC1 UNL 1 -4.949 -6.686 -0.398 1.00 0.00 H HETATM 238 HC2 UNL 1 -4.396 -5.351 0.636 1.00 0.00 H HETATM 239 HC3 UNL 1 -5.646 -8.066 1.515 1.00 0.00 H HETATM 240 HC4 UNL 1 -6.389 -6.475 1.491 1.00 0.00 H HETATM 241 HC5 UNL 1 -5.111 -5.629 3.337 1.00 0.00 H HETATM 242 HC6 UNL 1 -5.999 -7.106 3.723 1.00 0.00 H HETATM 243 HC7 UNL 1 -2.925 -7.010 3.506 1.00 0.00 H HETATM 244 HC8 UNL 1 -3.940 -8.470 3.764 1.00 0.00 H HETATM 245 HC9 UNL 1 -5.027 -7.364 5.626 1.00 0.00 H HETATM 246 HD0 UNL 1 -4.026 -5.868 5.304 1.00 0.00 H HETATM 247 HD1 UNL 1 -2.987 -8.630 6.206 1.00 0.00 H HETATM 248 HD2 UNL 1 -3.133 -7.130 7.181 1.00 0.00 H HETATM 249 HD3 UNL 1 -1.395 -7.441 4.710 1.00 0.00 H HETATM 250 HD4 UNL 1 -1.570 -5.938 5.685 1.00 0.00 H HETATM 251 HD5 UNL 1 0.119 -8.307 6.115 1.00 0.00 H HETATM 252 HD6 UNL 1 -1.056 -8.150 7.436 1.00 0.00 H HETATM 253 HD7 UNL 1 0.063 -6.751 7.006 1.00 0.00 H CONECT 1 2 117 118 119 CONECT 2 3 120 121 CONECT 3 4 122 123 CONECT 4 5 124 125 CONECT 5 6 126 127 CONECT 6 7 128 129 CONECT 7 8 8 130 CONECT 8 9 131 CONECT 9 10 132 133 CONECT 10 11 134 135 CONECT 11 12 136 137 CONECT 12 13 138 139 CONECT 13 14 140 141 CONECT 14 15 142 143 CONECT 15 16 144 145 CONECT 16 17 146 147 CONECT 17 18 148 149 CONECT 18 19 19 20 CONECT 20 21 150 CONECT 21 22 100 151 CONECT 22 23 152 153 CONECT 23 24 CONECT 24 25 98 154 CONECT 25 26 CONECT 26 27 29 155 CONECT 27 28 156 157 CONECT 28 158 CONECT 29 30 96 159 CONECT 30 31 CONECT 31 32 94 160 CONECT 32 33 CONECT 33 34 36 161 CONECT 34 35 162 163 CONECT 35 164 CONECT 36 37 52 165 CONECT 37 38 CONECT 38 39 47 166 CONECT 39 40 CONECT 40 41 43 167 CONECT 41 42 168 169 CONECT 42 170 CONECT 43 44 45 171 CONECT 44 172 CONECT 45 46 47 173 CONECT 46 174 CONECT 47 48 175 CONECT 48 49 176 177 CONECT 49 50 51 51 CONECT 50 178 179 180 CONECT 52 53 94 181 CONECT 53 54 CONECT 54 55 58 93 CONECT 55 56 56 57 CONECT 57 182 CONECT 58 59 183 184 CONECT 59 60 61 185 CONECT 60 186 CONECT 61 62 66 187 CONECT 62 63 188 CONECT 63 64 65 65 CONECT 64 189 190 191 CONECT 66 67 93 192 CONECT 67 68 69 193 CONECT 68 194 CONECT 69 70 72 195 CONECT 70 71 196 197 CONECT 71 198 CONECT 72 73 CONECT 73 74 77 92 CONECT 74 75 75 76 CONECT 76 199 CONECT 77 78 200 201 CONECT 78 79 80 202 CONECT 79 203 CONECT 80 81 85 204 CONECT 81 82 205 CONECT 82 83 84 84 CONECT 83 206 207 208 CONECT 85 86 92 209 CONECT 86 87 88 210 CONECT 87 211 CONECT 88 89 90 212 CONECT 89 213 CONECT 90 91 214 215 CONECT 91 216 CONECT 94 95 217 CONECT 95 218 CONECT 96 97 98 219 CONECT 97 220 CONECT 98 99 221 CONECT 99 222 CONECT 100 101 102 223 CONECT 101 224 CONECT 102 103 103 225 CONECT 103 104 226 CONECT 104 105 227 228 CONECT 105 106 229 230 CONECT 106 107 231 232 CONECT 107 108 233 234 CONECT 108 109 235 236 CONECT 109 110 237 238 CONECT 110 111 239 240 CONECT 111 112 241 242 CONECT 112 113 243 244 CONECT 113 114 245 246 CONECT 114 115 247 248 CONECT 115 116 249 250 CONECT 116 251 252 253 END SMILES for HMDB0011853 (Ganglioside GD2 (d18:1/18:1(11Z)))CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/CCCCCC INCHI for HMDB0011853 (Ganglioside GD2 (d18:1/18:1(11Z)))InChI=1S/C79H137N3O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(95)82-49(50(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-107-74-66(101)65(100)68(56(42-86)109-74)111-75-67(102)72(69(57(43-87)110-75)112-73-48(36-45(3)88)61(96)63(98)54(40-84)108-73)116-79(77(105)106)38-52(93)60(81-47(5)90)71(115-79)64(99)55(41-85)113-78(76(103)104)37-51(92)59(80-46(4)89)70(114-78)62(97)53(94)39-83/h16,18,32,34,48-57,59-75,83-87,91-94,96-102H,6-15,17,19-31,33,35-44H2,1-5H3,(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/b18-16-,34-32+/t48-,49+,50-,51+,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69+,70?,71?,72-,73+,74-,75+,78-,79+/m1/s1 3D Structure for HMDB0011853 (Ganglioside GD2 (d18:1/18:1(11Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C79H137N3O34 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1672.9328 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1671.908348547 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/CCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H137N3O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(95)82-49(50(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-107-74-66(101)65(100)68(56(42-86)109-74)111-75-67(102)72(69(57(43-87)110-75)112-73-48(36-45(3)88)61(96)63(98)54(40-84)108-73)116-79(77(105)106)38-52(93)60(81-47(5)90)71(115-79)64(99)55(41-85)113-78(76(103)104)37-51(92)59(80-46(4)89)70(114-78)62(97)53(94)39-83/h16,18,32,34,48-57,59-75,83-87,91-94,96-102H,6-15,17,19-31,33,35-44H2,1-5H3,(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/b18-16-,34-32+/t48-,49+,50-,51+,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69+,70?,71?,72-,73+,74-,75+,78-,79+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RGJYAXNXZYDRCC-BKCQNFCASA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028522 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481129 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Only showing the first 10 proteins. There are 41 proteins in total.
Enzymes
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
- Gene Name:
- GBGT1
- Uniprot ID:
- Q8N5D6
- Molecular weight:
- 40126.9
- General function:
- Involved in N-acetylglucosaminylphosphatidylinositol de
- Specific function:
- Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
- Gene Name:
- PIGL
- Uniprot ID:
- Q9Y2B2
- Molecular weight:
- 28530.965
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGQ
- Uniprot ID:
- Q9BRB3
- Molecular weight:
- 65343.25
- General function:
- Involved in biosynthetic process
- Specific function:
- Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
- Gene Name:
- PIGA
- Uniprot ID:
- P37287
- Molecular weight:
- 54126.065
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGH
- Uniprot ID:
- Q14442
- Molecular weight:
- 21080.415
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGP
- Uniprot ID:
- P57054
- Molecular weight:
- 18089.055
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGC
- Uniprot ID:
- Q92535
- Molecular weight:
- 33582.18
- General function:
- Involved in sphingolipid activator protein activity
- Specific function:
- Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
- Gene Name:
- GM2A
- Uniprot ID:
- P17900
- Molecular weight:
- 20838.1
- General function:
- Involved in immune response
- Specific function:
- T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
- Gene Name:
- CD1E
- Uniprot ID:
- P15812
- Molecular weight:
- 43626.1
- General function:
- Involved in cholesterol binding
- Specific function:
- May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
- Gene Name:
- NPC2
- Uniprot ID:
- P61916
- Molecular weight:
- 16570.1
Only showing the first 10 proteins. There are 41 proteins in total.