Showing NP-Card for LLG 5 (NP0071451)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 16:49:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 16:49:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0071451 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | LLG 5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,4S,5R,6R)-5-[(2-{[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,3-dihydroxy-2-methoxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-4-hydroxyoxan-2-yl]oxy}-1-hydroxyethylidene)amino]-2-({[(2R,3R,4S,6R)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,16S)-2-{[(2R)-1,2-dihydroxydocosylidene]amino}-3,4-dihydroxy-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]-C-hydroxycarbonimidoyl}methoxy)-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. LLG 5 is found in Linckia laevigata. Based on a literature review very few articles have been published on (2R,4S,5R,6R)-5-[(2-{[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-1,3-dihydroxy-2-methoxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-4-hydroxyoxan-2-yl]oxy}-1-hydroxyethylidene)amino]-2-({[(2R,3R,4S,6R)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,16S)-2-{[(2R)-1,2-dihydroxydocosylidene]amino}-3,4-dihydroxy-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]-C-hydroxycarbonimidoyl}methoxy)-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0071451 (LLG 5)
Mrv1652304282218492D
133137 0 0 1 0 999 V2000
9.5825 7.5651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3761 8.3639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9647 8.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7596 8.7213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9660 7.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3774 7.3445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5838 6.5457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3787 6.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9673 6.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7622 6.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5850 5.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9965 4.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9952 5.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0079 9.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9489 9.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6407 10.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5507 8.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7435 9.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1453 10.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3542 10.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3381 11.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1292 11.3619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7274 10.7938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5185 11.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7113 11.8301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1131 12.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3220 12.1640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7237 12.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9165 13.5342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3182 14.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5110 14.9045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7076 13.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9326 12.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5197 11.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7813 10.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5897 10.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1365 11.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8513 9.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6597 9.7711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9212 8.9887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7296 8.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2764 9.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0149 10.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2065 10.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9449 11.1713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.4917 11.7890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2302 12.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7770 13.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3001 11.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3877 11.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9129 8.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7765 8.1032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0037 7.8144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8673 7.0008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5037 6.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2766 6.7646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.4130 7.5782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.1858 7.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9130 6.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7766 5.4260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4131 4.9011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2767 4.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5039 3.7987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8674 4.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0038 5.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3674 5.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0946 4.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3675 2.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0039 2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8676 1.6465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0947 1.3577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4583 1.8827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6855 1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0490 2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2762 1.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6397 2.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8669 2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2304 2.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4576 2.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8212 2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0483 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4119 3.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6390 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1390 4.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2298 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5933 3.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5947 2.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9584 0.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5040 1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2768 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9133 0.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4132 2.2239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7768 2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9132 3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6860 3.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3224 3.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0953 3.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7317 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5046 3.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1410 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9138 3.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5503 2.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3231 2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4595 3.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2323 4.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8688 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6416 3.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2781 3.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0509 3.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6873 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4602 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0966 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1861 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1859 5.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3223 6.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0945 6.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9581 5.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3672 8.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0675 9.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6658 9.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2603 10.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3744 8.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 12.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0949 12.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0936 13.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5346 9.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5812 8.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9939 6.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1990 7.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 6.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9926 8.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1977 8.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
8 11 1 1 0 0 0
11 12 1 0 0 0 0
7 13 1 6 0 0 0
4 14 1 6 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
4 17 1 1 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
27 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 1 0 0 0
28 33 1 1 0 0 0
25 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
44 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
46 49 1 1 0 0 0
45 50 1 1 0 0 0
42 51 1 1 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
52 57 1 0 0 0 0
57 58 1 1 0 0 0
56 59 1 6 0 0 0
60 59 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
60 65 1 0 0 0 0
65 66 1 1 0 0 0
64 67 1 6 0 0 0
63 68 1 1 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
72 88 1 1 0 0 0
71 89 1 6 0 0 0
70 90 1 6 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
93114 1 1 0 0 0
61115 1 1 0 0 0
115116 1 0 0 0 0
54117 1 6 0 0 0
117118 1 0 0 0 0
53119 1 6 0 0 0
42120 1 6 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
40123 1 6 0 0 0
25124 1 1 0 0 0
124125 2 0 0 0 0
124126 1 0 0 0 0
23127 1 6 0 0 0
2128 1 1 0 0 0
1129 1 6 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
132133 1 0 0 0 0
M END
3D MOL for NP0071451 (LLG 5)
RDKit 3D
289293 0 0 0 0 0 0 0 0999 V2000
0.7520 -10.8240 3.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -10.1235 1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 -10.7652 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4137 -10.2014 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 -8.7656 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 -8.0359 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6028 -8.1081 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 -7.4244 -3.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 -5.9606 -3.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 -5.1841 -3.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 -3.6701 -3.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9955 -3.2287 -2.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 -1.7301 -2.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2716 -1.2758 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 0.1637 -2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 1.1530 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 1.1727 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 1.3345 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 1.5153 1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 1.5969 2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 0.3691 3.1250 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0706 0.7364 4.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2987 -0.7083 3.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1138 -1.5008 4.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 -0.9951 4.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 -2.1452 4.9099 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6535 -1.4931 6.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -0.4770 6.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 0.3503 7.5616 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0178 0.5127 8.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 1.8138 8.9124 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3569 1.6468 9.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 0.7094 10.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6609 2.7654 7.8692 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0141 2.6554 7.7529 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7544 3.7062 7.3745 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4157 4.4195 8.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 5.4561 7.8239 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5321 5.5647 8.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2710 6.5875 7.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 5.5962 6.3514 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1013 6.4627 5.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 4.3660 5.5162 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3227 4.1603 4.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3605 3.6892 3.6097 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8415 3.3567 3.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6777 3.5258 4.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3497 2.8651 2.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9374 4.6585 2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 4.1372 1.1852 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1461 4.3912 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 2.6694 1.0531 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4952 2.5513 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 1.8613 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 1.3931 -1.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5952 1.7778 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 1.3138 -3.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 1.3963 -4.5245 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3933 0.8788 -4.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9555 0.0916 -3.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1930 1.1512 -5.8276 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 0.4809 -5.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 0.8784 -5.6742 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0199 -0.1376 -5.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5637 2.1900 -4.8945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6865 2.7116 -5.4274 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 2.1035 -5.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1360 0.9032 -5.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 2.9698 -6.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 2.7159 -6.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1669 2.0875 -5.9391 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0488 0.6174 -5.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 0.0862 -6.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6741 -0.2742 -5.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5512 2.7532 -4.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 3.9834 -5.0957 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9603 4.4385 -6.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7956 3.3248 -5.3497 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2910 3.1931 -3.9785 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3458 4.0054 -3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9444 4.8582 -4.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7450 3.7803 -2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9617 4.3625 -1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4842 2.0374 -6.0336 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5553 1.4885 -6.9140 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9233 2.3293 -7.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6976 0.7632 -6.3464 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0233 1.4338 -6.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2173 2.2572 -5.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4596 0.0110 -5.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5482 -1.3492 -5.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 2.2473 -6.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 3.1264 -5.1472 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6407 4.4531 -4.4776 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3770 5.0007 -4.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 5.5710 -5.3335 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3953 6.6354 -4.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5698 5.2117 -5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 4.2382 -6.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9705 2.6756 -5.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 2.2733 2.3681 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4562 0.8414 2.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5763 0.8082 3.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 -0.0855 2.8573 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3337 0.4351 3.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9494 -1.3920 3.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9697 -2.2512 3.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7364 2.4476 3.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 3.2176 6.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6273 2.0274 5.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 2.3567 6.5476 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6309 1.4055 5.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 1.7320 6.9335 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1056 2.4891 7.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 -2.8326 4.5662 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1911 -3.8517 5.5758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3794 -3.5853 3.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4401 -4.4889 3.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 -2.7553 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -3.5920 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8113 -4.6324 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 -4.0746 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 -3.1467 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 -2.5675 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 -3.5799 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3086 -2.8966 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5410 -1.9685 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9071 -1.2998 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1592 -0.3734 -2.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4982 0.3142 -2.4532 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6562 -0.6559 -2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4791 1.2523 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7929 1.9814 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -11.9171 3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 -10.6488 3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3570 -10.3763 4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 -10.1647 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 -9.0517 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8518 -10.5560 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 -11.8683 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 -10.7700 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -10.3826 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9477 -8.6135 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 -8.2230 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1720 -7.0276 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5013 -8.5142 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 -7.7147 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9301 -9.1964 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 -7.7165 -3.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 -7.9165 -4.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 -5.5915 -2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 -5.6886 -4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 -5.1653 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 -5.5196 -4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 -3.5036 -4.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 -3.1984 -3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 -3.3973 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9919 -3.7147 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 -1.5934 -3.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 -1.2075 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -1.9393 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 -1.3560 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0987 0.3622 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 0.4157 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 2.1705 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 1.0173 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 0.2601 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 2.0855 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5014 2.1946 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 0.4422 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 2.5675 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 0.8599 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 1.9997 3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 2.3904 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4606 -0.0265 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7526 0.0643 3.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 -0.4725 3.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 -2.8371 4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -2.2984 7.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 -1.1475 6.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9383 -0.0445 8.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 2.1481 9.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 1.1680 9.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6760 2.5909 10.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6443 -0.1144 10.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3858 3.8213 7.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 4.5430 6.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6160 6.3868 8.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4693 5.9025 9.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 4.6593 8.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 7.4512 8.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1118 6.1841 6.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8168 5.9719 5.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 4.2819 4.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3388 1.8754 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6812 5.5138 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 5.1092 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 4.7260 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 3.9023 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3717 2.0343 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5621 2.9648 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 1.1403 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 2.7935 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4169 0.3751 -6.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 0.4445 -6.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 -0.5467 -5.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 1.0334 -6.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -0.9723 -5.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 1.8705 -3.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 3.7633 -5.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4337 3.5496 -7.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 3.8429 -5.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9444 -1.2125 -5.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0354 2.1058 -3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 3.2268 -4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4419 4.7388 -4.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6962 4.6511 -6.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3981 3.9859 -5.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8657 2.4867 -3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9874 4.3616 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7534 2.7319 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0109 5.2971 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2686 1.2278 -5.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9712 0.6540 -7.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2122 3.2165 -7.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9275 -0.0922 -7.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8743 0.6780 -6.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2507 2.0082 -7.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1753 1.8189 -4.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3469 -1.9421 -4.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8061 -1.6870 -6.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5504 -1.6665 -5.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5262 3.3951 -6.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 4.4754 -3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2565 5.1608 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5500 5.8507 -6.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 6.2502 -3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 4.8297 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 6.1295 -6.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 4.6316 -7.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 2.8766 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9236 0.5822 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 0.7798 3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1915 -0.3443 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6742 -0.3263 4.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -1.0768 4.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2707 -1.8586 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 -2.8892 4.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8412 3.0870 7.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 1.2869 6.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2470 3.2485 5.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 0.8231 6.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 1.5917 6.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9975 2.7573 7.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 -2.2326 4.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 -4.0940 5.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5457 -4.2596 3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 -4.6207 4.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 -2.1519 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -2.0360 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 -2.8914 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 -4.0655 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -5.3417 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6949 -5.2001 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9319 -4.9288 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 -3.5580 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 -2.2922 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 -3.6244 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 -1.8531 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 -1.9537 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8400 -4.2472 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -4.1390 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3253 -2.2991 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1071 -3.6751 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5189 -2.5352 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7929 -1.1598 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6671 -2.1178 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0384 -0.8232 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0326 -0.8283 -3.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3954 0.4618 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5629 0.9443 -3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0766 -0.6069 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4375 -0.3086 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2602 -1.6616 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7179 2.0571 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2499 0.7650 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8926 2.7995 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8553 2.4667 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6628 1.3160 -1.1916 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 1 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 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
45 44 1 1
45 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
58 57 1 1
58 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
71 70 1 6
71 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
78 84 1 0
84 92 1 0
84 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
88 89 1 0
87 90 1 0
90 91 1 0
71 72 1 0
72 74 1 0
72 73 2 0
65 93 1 0
93100 1 0
93 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
58 59 1 0
59 61 1 0
59 60 2 0
52101 1 0
101108 1 0
101102 1 0
102103 1 0
102104 1 0
104105 1 0
104106 1 0
106107 1 0
45 46 1 0
46 48 1 0
46 47 2 0
43109 1 0
109110 1 0
34111 1 0
111112 1 0
111113 1 0
113114 1 0
26115 1 0
115116 1 0
115117 1 0
117118 1 0
117119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
124125 1 0
125126 1 0
126127 1 0
127128 1 0
128129 1 0
129130 1 0
130131 1 0
130132 1 0
132133 1 0
113 29 1 0
109 36 1 0
108 45 1 0
100 58 1 0
92 71 1 0
1134 1 0
1135 1 0
1136 1 0
2137 1 0
2138 1 0
3139 1 0
3140 1 0
4141 1 0
4142 1 0
5143 1 0
5144 1 0
6145 1 0
6146 1 0
7147 1 0
7148 1 0
8149 1 0
8150 1 0
9151 1 0
9152 1 0
10153 1 0
10154 1 0
11155 1 0
11156 1 0
12157 1 0
12158 1 0
13159 1 0
13160 1 0
14161 1 0
14162 1 0
15163 1 0
15164 1 0
16165 1 0
16166 1 0
17167 1 0
17168 1 0
18169 1 0
18170 1 0
19171 1 0
19172 1 0
20173 1 0
20174 1 0
21175 1 6
22176 1 0
25177 1 0
26178 1 1
27179 1 0
27180 1 0
29181 1 1
31182 1 1
32183 1 0
32184 1 0
33185 1 0
34186 1 1
36187 1 6
38188 1 1
39189 1 0
39190 1 0
40191 1 0
41192 1 1
42193 1 0
43194 1 6
49196 1 0
49197 1 0
50198 1 6
51199 1 0
52200 1 6
53201 1 0
56202 1 0
56203 1 0
62205 1 0
62206 1 0
63207 1 6
64208 1 0
65209 1 1
66210 1 0
69211 1 0
69212 1 0
75214 1 0
75215 1 0
76216 1 1
77217 1 0
78218 1 6
79219 1 0
82220 1 0
82221 1 0
83222 1 0
84223 1 1
85224 1 6
86225 1 0
87226 1 6
88227 1 0
88228 1 0
89229 1 0
91230 1 0
91231 1 0
91232 1 0
74213 1 0
93233 1 6
94234 1 1
95235 1 0
96236 1 6
97237 1 0
98238 1 0
98239 1 0
99240 1 0
61204 1 0
101241 1 1
102242 1 6
103243 1 0
104244 1 6
105245 1 0
106246 1 0
106247 1 0
107248 1 0
48195 1 0
109249 1 1
110250 1 0
111251 1 6
112252 1 0
113253 1 6
114254 1 0
115255 1 6
116256 1 0
117257 1 1
118258 1 0
119259 1 0
119260 1 0
120261 1 0
120262 1 0
121263 1 0
121264 1 0
122265 1 0
122266 1 0
123267 1 0
123268 1 0
124269 1 0
124270 1 0
125271 1 0
125272 1 0
126273 1 0
126274 1 0
127275 1 0
127276 1 0
128277 1 0
128278 1 0
129279 1 0
129280 1 0
130281 1 6
131282 1 0
131283 1 0
131284 1 0
132285 1 0
132286 1 0
133287 1 0
133288 1 0
133289 1 0
M END
3D SDF for NP0071451 (LLG 5)
Mrv1652304282218492D
133137 0 0 1 0 999 V2000
9.5825 7.5651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3761 8.3639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9647 8.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7596 8.7213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9660 7.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3774 7.3445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5838 6.5457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3787 6.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9673 6.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7622 6.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5850 5.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9965 4.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9952 5.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0079 9.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9489 9.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6407 10.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5507 8.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7435 9.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1453 10.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3542 10.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3381 11.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1292 11.3619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7274 10.7938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5185 11.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7113 11.8301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1131 12.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3220 12.1640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7237 12.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9165 13.5342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3182 14.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5110 14.9045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7076 13.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9326 12.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5197 11.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7813 10.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5897 10.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1365 11.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8513 9.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6597 9.7711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9212 8.9887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7296 8.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2764 9.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0149 10.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2065 10.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9449 11.1713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.4917 11.7890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2302 12.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7770 13.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3001 11.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3877 11.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9129 8.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7765 8.1032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0037 7.8144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8673 7.0008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5037 6.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2766 6.7646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.4130 7.5782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.1858 7.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9130 6.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7766 5.4260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4131 4.9011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2767 4.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5039 3.7987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8674 4.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0038 5.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3674 5.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0946 4.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3675 2.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0039 2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8676 1.6465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0947 1.3577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4583 1.8827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6855 1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0490 2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2762 1.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6397 2.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8669 2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2304 2.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4576 2.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8212 2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0483 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4119 3.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6390 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1390 4.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2298 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5933 3.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5947 2.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9584 0.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5040 1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2768 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9133 0.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4132 2.2239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7768 2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9132 3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6860 3.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3224 3.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0953 3.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7317 3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5046 3.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1410 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9138 3.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5503 2.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3231 2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4595 3.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2323 4.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8688 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6416 3.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2781 3.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0509 3.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6873 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4602 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0966 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1861 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1859 5.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3223 6.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0945 6.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9581 5.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3672 8.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0675 9.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6658 9.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2603 10.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3744 8.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2999 12.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0949 12.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0936 13.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5346 9.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5812 8.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9939 6.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1990 7.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 6.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9926 8.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1977 8.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
8 11 1 1 0 0 0
11 12 1 0 0 0 0
7 13 1 6 0 0 0
4 14 1 6 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
4 17 1 1 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
27 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 1 0 0 0
28 33 1 1 0 0 0
25 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
44 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
46 49 1 1 0 0 0
45 50 1 1 0 0 0
42 51 1 1 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
52 57 1 0 0 0 0
57 58 1 1 0 0 0
56 59 1 6 0 0 0
60 59 1 1 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
60 65 1 0 0 0 0
65 66 1 1 0 0 0
64 67 1 6 0 0 0
63 68 1 1 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
72 88 1 1 0 0 0
71 89 1 6 0 0 0
70 90 1 6 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
93114 1 1 0 0 0
61115 1 1 0 0 0
115116 1 0 0 0 0
54117 1 6 0 0 0
117118 1 0 0 0 0
53119 1 6 0 0 0
42120 1 6 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
40123 1 6 0 0 0
25124 1 1 0 0 0
124125 2 0 0 0 0
124126 1 0 0 0 0
23127 1 6 0 0 0
2128 1 1 0 0 0
1129 1 6 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
132133 1 0 0 0 0
M END
> <DATABASE_ID>
NP0071451
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(=O)CO[C@@]4(C[C@H](O)[C@@H](NC(=O)CO[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@@H](O)[C@@H](CO)OC)C(O)=O)[C@@H](O4)[C@@H](O)[C@H](O)CO)C(O)=O)[C@@H](O3)[C@@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC[C@@H](C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C87H156N4O42/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-51(99)79(116)88-49(66(108)50(98)34-31-28-25-23-20-21-24-27-30-33-48(3)6-2)45-124-80-72(114)71(113)74(59(43-96)128-80)129-81-73(115)78(70(112)58(42-95)127-81)133-87(84(121)122)38-54(102)64(76(132-87)68(110)56(104)40-93)91-62(107)46-125-85(82(117)118)36-52(100)63(75(130-85)67(109)55(103)39-92)90-61(106)47-126-86(83(119)120)37-53(101)65(89-60(105)44-97)77(131-86)69(111)57(41-94)123-4/h48-59,63-78,80-81,92-104,108-115H,5-47H2,1-4H3,(H,88,116)(H,89,105)(H,90,106)(H,91,107)(H,117,118)(H,119,120)(H,121,122)/t48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58+,59+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73+,74-,75+,76+,77+,78-,80+,81-,85+,86+,87+/m0/s1
> <INCHI_KEY>
GIWFNSRXDXVYBS-LAYLCDIFSA-N
> <FORMULA>
C87H156N4O42
> <MOLECULAR_WEIGHT>
1930.191
> <EXACT_MASS>
1929.019415079
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
289
> <JCHEM_AVERAGE_POLARIZABILITY>
209.28847787877038
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
28
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-({[(2R,3R,4S,6R)-6-carboxy-6-({[(2R,3R,4S,6R)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,16S)-3,4-dihydroxy-2-[(2R)-2-hydroxydocosanamido]-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]carbamoyl}methoxy)-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]carbamoyl}methoxy)-6-[(1R,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
-0.4771598666666666
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.8287480319428107
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.347699858115861
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120596952287
> <JCHEM_POLAR_SURFACE_AREA>
754.6600000000004
> <JCHEM_REFRACTIVITY>
455.31969999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
68
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-2-({[(2R,3R,4S,6R)-6-carboxy-6-({[(2R,3R,4S,6R)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,16S)-3,4-dihydroxy-2-[(2R)-2-hydroxydocosanamido]-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]carbamoyl}methoxy)-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]carbamoyl}methoxy)-6-[(1R,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0071451 (LLG 5)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 17.887 14.122 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 17.502 15.613 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.601 16.692 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.085 16.280 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 20.470 14.789 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 19.371 13.710 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 19.756 12.219 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 21.240 11.807 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 22.339 12.886 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 23.823 12.474 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 21.625 10.316 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 20.527 9.236 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 18.658 11.139 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 20.548 17.748 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 22.305 17.727 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 19.863 19.137 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 21.561 16.717 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 21.921 18.214 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 20.804 19.275 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 19.328 18.838 0.000 0.00 0.00 O+0 HETATM 21 N UNK 0 21.164 20.772 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 22.641 21.209 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 23.758 20.148 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 25.235 20.585 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 25.594 22.083 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 24.478 23.143 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 23.001 22.706 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 21.884 23.767 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.244 25.264 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 21.127 26.324 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 21.487 27.822 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 23.721 25.701 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 20.408 23.330 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 27.103 21.775 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 27.592 20.315 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 29.101 20.007 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 30.122 21.161 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 29.589 18.547 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 31.098 18.239 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 31.586 16.779 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 33.095 16.471 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 34.116 17.625 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 33.628 19.085 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 32.119 19.393 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 31.631 20.853 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 32.651 22.006 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 32.163 23.467 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 33.184 24.620 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 34.160 21.699 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 30.590 21.989 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 35.304 16.645 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 35.049 15.126 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.607 14.587 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 33.352 13.068 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 34.540 12.088 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 35.983 12.627 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 36.238 14.146 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 37.680 14.685 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 37.171 11.647 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 36.916 10.129 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 38.104 9.149 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 37.850 7.630 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 36.407 7.091 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 35.219 8.071 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 35.474 9.590 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 34.286 10.569 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 33.777 7.532 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 36.153 5.572 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 37.341 4.592 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 37.086 3.073 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 35.644 2.534 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 34.455 3.514 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 33.013 2.975 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 31.825 3.955 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 30.382 3.416 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 29.194 4.396 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 27.752 3.857 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 26.563 4.837 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 25.121 4.298 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 23.933 5.278 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 22.490 4.739 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 21.302 5.719 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 19.860 5.180 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 18.672 6.160 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 18.926 7.679 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 17.229 5.621 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 16.041 6.601 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 34.710 5.033 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 35.389 1.016 0.000 0.00 0.00 O+0 HETATM 90 N UNK 0 38.274 2.094 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 39.717 2.632 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 40.905 1.653 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 39.971 4.151 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 38.783 5.131 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 39.038 6.650 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 40.481 7.189 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 41.669 6.209 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 43.111 6.748 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 44.299 5.768 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 45.742 6.307 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 46.930 5.327 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 48.372 5.866 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 49.561 4.886 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 51.003 5.425 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 51.258 6.944 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 52.700 7.483 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 53.888 6.503 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 55.331 7.042 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 56.519 6.062 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 57.962 6.601 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 59.150 5.621 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 60.592 6.160 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 61.780 5.180 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 41.414 4.690 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 39.547 9.688 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 39.802 11.206 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 31.910 12.529 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 31.655 11.010 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 32.419 15.567 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 35.593 18.062 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 36.710 17.001 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 35.953 19.559 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 30.566 15.626 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 26.693 23.162 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 28.177 22.750 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 26.308 24.653 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 23.398 18.651 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 16.018 16.025 0.000 0.00 0.00 O+0 HETATM 129 N UNK 0 16.789 13.042 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 15.305 13.454 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 14.206 12.375 0.000 0.00 0.00 O+0 HETATM 132 C UNK 0 14.920 14.945 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 13.436 15.357 0.000 0.00 0.00 O+0 CONECT 1 2 6 129 CONECT 2 1 3 128 CONECT 3 2 4 CONECT 4 3 5 14 17 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 8 13 CONECT 8 7 9 11 CONECT 9 8 10 CONECT 10 9 CONECT 11 8 12 CONECT 12 11 CONECT 13 7 CONECT 14 4 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 4 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 27 CONECT 23 22 24 127 CONECT 24 23 25 CONECT 25 24 26 34 124 CONECT 26 25 27 CONECT 27 26 22 28 CONECT 28 27 29 33 CONECT 29 28 30 32 CONECT 30 29 31 CONECT 31 30 CONECT 32 29 CONECT 33 28 CONECT 34 25 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 44 CONECT 40 39 41 123 CONECT 41 40 42 CONECT 42 41 43 51 120 CONECT 43 42 44 CONECT 44 43 39 45 CONECT 45 44 46 50 CONECT 46 45 47 49 CONECT 47 46 48 CONECT 48 47 CONECT 49 46 CONECT 50 45 CONECT 51 42 52 CONECT 52 51 53 57 CONECT 53 52 54 119 CONECT 54 53 55 117 CONECT 55 54 56 CONECT 56 55 57 59 CONECT 57 56 52 58 CONECT 58 57 CONECT 59 56 60 CONECT 60 59 61 65 CONECT 61 60 62 115 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 67 CONECT 65 64 60 66 CONECT 66 65 CONECT 67 64 CONECT 68 63 69 CONECT 69 68 70 CONECT 70 69 71 90 CONECT 71 70 72 89 CONECT 72 71 73 88 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 CONECT 88 72 CONECT 89 71 CONECT 90 70 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 114 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 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 CONECT 114 93 CONECT 115 61 116 CONECT 116 115 CONECT 117 54 118 CONECT 118 117 CONECT 119 53 CONECT 120 42 121 122 CONECT 121 120 CONECT 122 120 CONECT 123 40 CONECT 124 25 125 126 CONECT 125 124 CONECT 126 124 CONECT 127 23 CONECT 128 2 CONECT 129 1 130 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 133 CONECT 133 132 MASTER 0 0 0 0 0 0 0 0 133 0 274 0 END SMILES for NP0071451 (LLG 5)CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(=O)CO[C@@]4(C[C@H](O)[C@@H](NC(=O)CO[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@@H](O)[C@@H](CO)OC)C(O)=O)[C@@H](O4)[C@@H](O)[C@H](O)CO)C(O)=O)[C@@H](O3)[C@@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC[C@@H](C)CC INCHI for NP0071451 (LLG 5)InChI=1S/C87H156N4O42/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-51(99)79(116)88-49(66(108)50(98)34-31-28-25-23-20-21-24-27-30-33-48(3)6-2)45-124-80-72(114)71(113)74(59(43-96)128-80)129-81-73(115)78(70(112)58(42-95)127-81)133-87(84(121)122)38-54(102)64(76(132-87)68(110)56(104)40-93)91-62(107)46-125-85(82(117)118)36-52(100)63(75(130-85)67(109)55(103)39-92)90-61(106)47-126-86(83(119)120)37-53(101)65(89-60(105)44-97)77(131-86)69(111)57(41-94)123-4/h48-59,63-78,80-81,92-104,108-115H,5-47H2,1-4H3,(H,88,116)(H,89,105)(H,90,106)(H,91,107)(H,117,118)(H,119,120)(H,121,122)/t48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58+,59+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73+,74-,75+,76+,77+,78-,80+,81-,85+,86+,87+/m0/s1 3D Structure for NP0071451 (LLG 5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C87H156N4O42 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1930.1910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1929.01942 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4S,5R,6R)-2-({[(2R,3R,4S,6R)-6-carboxy-6-({[(2R,3R,4S,6R)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,16S)-3,4-dihydroxy-2-[(2R)-2-hydroxydocosanamido]-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]carbamoyl}methoxy)-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]carbamoyl}methoxy)-6-[(1R,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4S,5R,6R)-2-({[(2R,3R,4S,6R)-6-carboxy-6-({[(2R,3R,4S,6R)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-6-{[(2S,3S,4R,16S)-3,4-dihydroxy-2-[(2R)-2-hydroxydocosanamido]-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]carbamoyl}methoxy)-4-hydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]carbamoyl}methoxy)-6-[(1R,2R)-1,3-dihydroxy-2-methoxypropyl]-4-hydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(=O)CO[C@@]4(C[C@H](O)[C@@H](NC(=O)CO[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@@H](O)[C@@H](CO)OC)C(O)=O)[C@@H](O4)[C@@H](O)[C@H](O)CO)C(O)=O)[C@@H](O3)[C@@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C87H156N4O42/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-51(99)79(116)88-49(66(108)50(98)34-31-28-25-23-20-21-24-27-30-33-48(3)6-2)45-124-80-72(114)71(113)74(59(43-96)128-80)129-81-73(115)78(70(112)58(42-95)127-81)133-87(84(121)122)38-54(102)64(76(132-87)68(110)56(104)40-93)91-62(107)46-125-85(82(117)118)36-52(100)63(75(130-85)67(109)55(103)39-92)90-61(106)47-126-86(83(119)120)37-53(101)65(89-60(105)44-97)77(131-86)69(111)57(41-94)123-4/h48-59,63-78,80-81,92-104,108-115H,5-47H2,1-4H3,(H,88,116)(H,89,105)(H,90,106)(H,91,107)(H,117,118)(H,119,120)(H,121,122)/t48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58+,59+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73+,74-,75+,76+,77+,78-,80+,81-,85+,86+,87+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GIWFNSRXDXVYBS-LAYLCDIFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163104130 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
