Showing metabocard for LPS with O-antigen (HMDB0013470)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2010-05-06 10:19:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:51:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0013470 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | LPS with O-antigen | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lipopolysaccharides (LPS), also known as lipoglycans, are large molecules consisting of a lipid and a polysaccharide joined by a covalent bond; they are found in the outer membrane of Gram-negative bacteria, act as endotoxins and elicit strong immune responses in animals. LPS is the major component of the outer membrane of Gram-negative bacteria, contributing greatly to the structural integrity of the bacteria, and protecting the membrane from certain kinds of chemical attack. LPS also increases the negative charge of the cell membrane and helps stabilize the overall membrane structure. It is of crucial importance to gram negative bacteria, whose death results if it is mutated or removed. LPS is an endotoxin, and induces a strong response from normal animal immune systems. LPS acts as the prototypical endotoxin because it binds the CD14/TLR4/MD2 receptor complex, which promotes the secretion of pro-inflammatory cytokines in many cell types, but especially in macrophages. In Immunology, the term "LPS challenge" refers to the process of exposing a subject to an LPS which may act as a toxin. LPS is also an exogenous pyrogen (external fever-inducing substance). Being of crucial importance to gram negative bacteria, these molecules make candidate targets for new antimicrobial agents. LPS comprises three parts: 1. O antigen (or O polysaccharide). 2. Core polysaccharide. 3. Lipid A. The making of LPS can be modified in order to present a specific sugar structure. Those can be recognised by either other LPS (which enables to inhibit LPS toxins) or glycosyltransferases which use those sugar structure to add more specific sugars. It has recently been shown that a specific enzyme in the intestine (alkaline phosphatase) can detoxify LPS by removing the two phosphate groups found on LPS carbohydrates [6]. This may function as an adaptive mechanism to help the host manage potentially toxic effects of gram-negative bacteria normally found in the small intestine. (from wiki). This card shows the example of LPS in E. coli with one o-antigen unit. LPS with O-antigen has been found to be a metabolite of Escherichia, Pseudomonas and Salmonella (PMID: 12045108 ). | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0013470 (LPS with O-antigen)
Mrv1652302102020392D
351368 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0013470 (LPS with O-antigen)HMDB0013470
RDKit 3D
LPS with O-antigen
727744 0 0 0 0 0 0 0 0999 V2000
-6.1443 -2.2214 9.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0415 -3.4043 9.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6029 -4.6718 9.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0959 -4.4541 9.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0486 -5.2027 10.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -4.4777 10.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8448 0.5002 7.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 0.5480 7.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4648 0.4402 9.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 0.5245 9.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4264 -2.5702 -5.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 -3.6746 -5.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0051 0.1560 -4.4980 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6373 1.3059 -4.9481 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0427 2.2513 -4.0669 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8856 2.7267 -3.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0220 3.5012 -2.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 2.3224 -3.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5343 3.5174 -4.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6264 4.2119 -4.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4298 4.5502 -2.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0292 5.7493 -2.3302 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7979 5.7751 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0780 4.8357 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2602 6.6931 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4364 6.9609 -2.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0883 8.2159 -2.4677 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5057 8.7170 -1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7212 10.1709 -1.5496 P 0 0 0 0 0 5 0 0 0 0 0 0
4.3747 9.9721 -2.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6503 11.2853 -2.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 10.9261 -0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4806 10.7120 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1721 11.3819 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9703 10.8082 2.6674 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5861 8.0472 -2.3767 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1485 9.0786 -3.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0535 6.7565 -2.9499 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5299 6.5804 -2.6397 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0531 5.4571 -3.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3771 7.7609 -2.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4172 8.0829 -4.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4102 5.6457 -2.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8046 3.1841 -4.1115 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2523 3.1946 -5.4092 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2853 1.8658 -3.6868 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2670 1.2707 -2.7208 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.0109 1.8218 -3.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0013470 (LPS with O-antigen)
Mrv1652302102020392D
351368 0 0 1 0 999 V2000
11.9850 -10.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1688 -10.3340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6569 -9.6870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8407 -9.8068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5363 -10.5736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0482 -11.2206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8644 -11.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0917 -12.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7201 -10.6934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3288 -9.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9613 -8.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2894 -9.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4157 -11.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5994 -11.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9276 -12.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5700 -7.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7537 -7.5065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2418 -6.8595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4257 -6.9793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1213 -7.7461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6331 -8.3931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4493 -8.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3050 -7.8658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9137 -6.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5462 -6.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9738 -7.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0006 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1843 -8.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5125 -9.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1052 -9.3239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4061 -8.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6199 -9.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2218 -8.4323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4356 -9.8451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7366 -9.0770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8913 -7.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5227 -7.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5523 -8.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9074 -10.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6297 -10.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1922 -7.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6774 -6.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0079 -7.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2146 -5.5641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6998 -4.9194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0303 -5.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0007 -4.1512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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24.0252 -16.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 1 0 0 0
4 5 1 0 0 0 0
4 10 1 1 0 0 0
5 6 1 0 0 0 0
5 9 1 6 0 0 0
6 7 1 0 0 0 0
6 8 1 1 0 0 0
13 9 1 0 0 0 0
14 13 1 0 0 0 0
15 13 2 0 0 0 0
17 16 1 1 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 1 0 0 0
19 20 1 0 0 0 0
19 24 1 1 0 0 0
20 21 1 0 0 0 0
20 23 1 6 0 0 0
21 22 1 0 0 0 0
21 10 1 1 0 0 0
27 23 1 0 0 0 0
28 27 1 0 0 0 0
29 27 2 0 0 0 0
31 30 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
35 34 1 0 0 0 0
31 36 1 6 0 0 0
33 37 1 1 0 0 0
35 38 1 6 0 0 0
34 39 1 1 0 0 0
39 40 1 0 0 0 0
30 12 1 1 0 0 0
41 36 1 0 0 0 0
42 41 1 0 0 0 0
41 43 2 0 0 0 0
45 44 1 0 0 0 0
46 44 1 0 0 0 0
47 45 1 0 0 0 0
48 46 1 0 0 0 0
49 47 1 0 0 0 0
49 48 1 0 0 0 0
44 24 1 6 0 0 0
45 50 1 6 0 0 0
47 51 1 1 0 0 0
49 52 1 1 0 0 0
48 53 1 1 0 0 0
54 53 1 0 0 0 0
56 55 1 0 0 0 0
57 55 1 0 0 0 0
58 56 1 0 0 0 0
59 57 1 0 0 0 0
60 58 1 0 0 0 0
60 59 1 0 0 0 0
55 54 1 6 0 0 0
56 61 1 6 0 0 0
58 62 1 1 0 0 0
60 63 1 1 0 0 0
59 64 1 1 0 0 0
65 64 1 0 0 0 0
67 66 1 0 0 0 0
68 66 1 0 0 0 0
69 67 1 0 0 0 0
70 68 1 0 0 0 0
71 69 1 0 0 0 0
71 70 1 0 0 0 0
66 72 1 1 0 0 0
67 73 1 1 0 0 0
69 74 1 6 0 0 0
71 75 1 6 0 0 0
70 76 1 6 0 0 0
77 76 1 0 0 0 0
78 93 1 6 0 0 0
79 78 1 0 0 0 0
79165 1 1 0 0 0
80 79 1 0 0 0 0
80148 1 6 0 0 0
78 81 1 0 0 0 0
81 94 1 1 0 0 0
82 81 1 0 0 0 0
83 82 1 0 0 0 0
80 83 1 0 0 0 0
83 92 1 1 0 0 0
84 91 1 1 0 0 0
84 85 1 0 0 0 0
84 89 1 0 0 0 0
85 86 1 0 0 0 0
85 90 1 6 0 0 0
86 87 1 0 0 0 0
86134 1 1 0 0 0
88 87 1 0 0 0 0
87101 1 6 0 0 0
89 88 1 0 0 0 0
88 96 1 6 0 0 0
91 92 1 0 0 0 0
93199 1 0 0 0 0
94 95 1 0 0 0 0
96 99 1 0 0 0 0
99 97 2 0 0 0 0
99 98 1 0 0 0 0
99100 1 0 0 0 0
101105 1 0 0 0 0
105102 2 0 0 0 0
107103 1 0 0 0 0
103116 1 0 0 0 0
116104 1 0 0 0 0
104105 1 0 0 0 0
109106 1 0 0 0 0
106107 1 0 0 0 0
108109 1 0 0 0 0
112108 1 0 0 0 0
113110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
114113 1 0 0 0 0
114115 1 0 0 0 0
116117 1 6 0 0 0
121118 2 0 0 0 0
123119 1 0 0 0 0
119132 1 0 0 0 0
132120 1 0 0 0 0
120121 1 0 0 0 0
134121 1 0 0 0 0
125122 1 0 0 0 0
122123 1 0 0 0 0
124125 1 0 0 0 0
128124 1 0 0 0 0
129126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
130129 1 0 0 0 0
130131 1 0 0 0 0
132133 1 1 0 0 0
138135 2 0 0 0 0
140136 1 0 0 0 0
136147 1 0 0 0 0
147137 1 0 0 0 0
137138 1 0 0 0 0
164138 1 0 0 0 0
142139 1 0 0 0 0
139140 1 0 0 0 0
141142 1 0 0 0 0
145141 1 0 0 0 0
146143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
148149 1 0 0 0 0
149150 2 0 0 0 0
151149 1 0 0 0 0
163151 1 0 0 0 0
154152 1 0 0 0 0
152163 1 0 0 0 0
156153 1 0 0 0 0
153154 1 0 0 0 0
155156 1 0 0 0 0
159155 1 0 0 0 0
160157 1 0 0 0 0
157158 1 0 0 0 0
158159 1 0 0 0 0
161160 1 0 0 0 0
161162 1 0 0 0 0
163164 1 6 0 0 0
165166 1 0 0 0 0
166167 2 0 0 0 0
168166 1 0 0 0 0
180168 1 0 0 0 0
171169 1 0 0 0 0
169180 1 0 0 0 0
173170 1 0 0 0 0
170171 1 0 0 0 0
172173 1 0 0 0 0
176172 1 0 0 0 0
177174 1 0 0 0 0
174175 1 0 0 0 0
175176 1 0 0 0 0
178177 1 0 0 0 0
178179 1 0 0 0 0
180181 1 1 0 0 0
181185 1 0 0 0 0
185182 2 0 0 0 0
187183 1 0 0 0 0
183196 1 0 0 0 0
196184 1 0 0 0 0
184185 1 0 0 0 0
189186 1 0 0 0 0
186187 1 0 0 0 0
188189 1 0 0 0 0
192188 1 0 0 0 0
193190 1 0 0 0 0
190191 1 0 0 0 0
191192 1 0 0 0 0
194193 1 0 0 0 0
194195 1 0 0 0 0
199197 2 0 0 0 0
199198 1 0 0 0 0
199200 1 0 0 0 0
202201 1 0 0 0 0
203201 1 0 0 0 0
204202 1 0 0 0 0
205203 1 0 0 0 0
206204 1 0 0 0 0
206205 1 0 0 0 0
201207 1 1 0 0 0
204208 1 1 0 0 0
206209 1 6 0 0 0
205210 1 1 0 0 0
211210 1 0 0 0 0
210212 1 1 0 0 0
213211 1 0 0 0 0
201 95 1 6 0 0 0
214207 1 0 0 0 0
215207 2 0 0 0 0
217216 1 0 0 0 0
218216 1 0 0 0 0
219217 1 0 0 0 0
220218 1 0 0 0 0
221219 1 0 0 0 0
221220 1 0 0 0 0
216222 1 1 0 0 0
219223 1 1 0 0 0
221224 1 6 0 0 0
220225 1 1 0 0 0
226225 1 0 0 0 0
225227 1 1 0 0 0
228226 1 0 0 0 0
216208 1 6 0 0 0
229222 1 0 0 0 0
230222 2 0 0 0 0
232231 1 0 0 0 0
233231 1 0 0 0 0
234232 1 0 0 0 0
235233 1 0 0 0 0
236234 1 0 0 0 0
236235 1 0 0 0 0
231237 1 1 0 0 0
234238 1 1 0 0 0
236239 1 6 0 0 0
235240 1 1 0 0 0
241240 1 0 0 0 0
240242 1 1 0 0 0
243241 1 0 0 0 0
231223 1 6 0 0 0
244237 1 0 0 0 0
245237 2 0 0 0 0
248247 2 0 0 0 0
249247 1 0 0 0 0
246247 1 0 0 0 0
250249 1 0 0 0 0
251250 1 0 0 0 0
252251 1 0 0 0 0
247238 1 0 0 0 0
254253 1 0 0 0 0
255253 1 0 0 0 0
256254 1 0 0 0 0
257255 1 0 0 0 0
258256 1 0 0 0 0
258257 1 0 0 0 0
209253 1 0 0 0 0
254259 1 1 0 0 0
256260 1 1 0 0 0
258261 1 6 0 0 0
257262 1 1 0 0 0
263262 1 0 0 0 0
262264 1 1 0 0 0
265263 1 0 0 0 0
267266 2 0 0 0 0
268266 1 0 0 0 0
269266 1 0 0 0 0
261266 1 0 0 0 0
271270 2 0 0 0 0
272270 1 0 0 0 0
273270 1 0 0 0 0
268270 1 0 0 0 0
274273 1 0 0 0 0
275274 1 0 0 0 0
276275 1 0 0 0 0
278277 1 0 0 0 0
279277 1 0 0 0 0
280278 1 0 0 0 0
281279 1 0 0 0 0
282280 1 0 0 0 0
282281 1 0 0 0 0
260277 1 0 0 0 0
278283 1 1 0 0 0
280284 1 1 0 0 0
282285 1 6 0 0 0
281286 1 1 0 0 0
287286 1 0 0 0 0
286288 1 1 0 0 0
289287 1 0 0 0 0
291290 1 0 0 0 0
292290 1 0 0 0 0
293291 1 0 0 0 0
294292 1 0 0 0 0
295293 1 0 0 0 0
295294 1 0 0 0 0
289290 1 0 0 0 0
291296 1 1 0 0 0
293297 1 1 0 0 0
295298 1 6 0 0 0
294299 1 1 0 0 0
300299 1 0 0 0 0
299301 1 1 0 0 0
302300 1 0 0 0 0
304303 1 0 0 0 0
305303 1 0 0 0 0
306304 1 0 0 0 0
307305 1 0 0 0 0
308306 1 0 0 0 0
308307 1 0 0 0 0
284303 1 0 0 0 0
304309 1 6 0 0 0
306 72 1 1 0 0 0
308310 1 6 0 0 0
307311 1 1 0 0 0
312311 1 0 0 0 0
314313 1 0 0 0 0
315313 1 0 0 0 0
316314 1 0 0 0 0
317315 1 0 0 0 0
318316 1 0 0 0 0
318317 1 0 0 0 0
313312 1 6 0 0 0
314319 1 6 0 0 0
316320 1 1 0 0 0
318321 1 1 0 0 0
317322 1 1 0 0 0
323322 1 0 0 0 0
325324 1 0 0 0 0
326324 1 0 0 0 0
327325 1 0 0 0 0
328326 1 0 0 0 0
329327 1 0 0 0 0
329328 1 0 0 0 0
73324 1 0 0 0 0
325330 1 6 0 0 0
327 8 1 1 0 0 0
329331 1 6 0 0 0
328332 1 1 0 0 0
333332 1 0 0 0 0
335334 1 0 0 0 0
336334 1 0 0 0 0
337335 1 0 0 0 0
338336 1 0 0 0 0
339337 1 0 0 0 0
339338 1 0 0 0 0
335340 1 6 0 0 0
337341 1 1 0 0 0
339342 1 6 0 0 0
338343 1 1 0 0 0
343344 1 0 0 0 0
334330 1 1 0 0 0
345340 1 0 0 0 0
346345 1 0 0 0 0
345347 2 0 0 0 0
349348 2 0 0 0 0
350348 1 0 0 0 0
351348 1 0 0 0 0
298348 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013470
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](OP(O)(=O)OCCN)[C@H](O)[C@H](O4)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H](O3)[C@@H](O)CO)C(O)=O)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO[C@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]9O)[C@H]8NC(C)=O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C211H376N8O126P6/c1-11-17-23-29-35-41-42-48-54-60-66-72-134(247)308-109(70-64-58-52-46-39-33-27-21-15-5)80-136(249)322-182-142(219-132(245)79-108(69-63-57-51-45-38-32-26-20-14-4)307-133(246)71-65-59-53-47-40-34-28-22-16-6)192(301-99-128-153(260)179(321-135(248)78-107(237)68-62-56-50-44-37-31-25-19-13-3)141(196(317-128)344-348(290,291)292)218-131(244)77-106(236)67-61-55-49-43-36-30-24-18-12-2)320-130(178(182)341-346(284,285)286)101-304-209(206(278)279)83-118(336-210(207(280)281)81-116(149(256)172(337-210)110(238)84-220)335-211(208(282)283)82-117(340-349(293,294)305-75-73-212)150(257)173(338-211)111(239)85-221)177(176(339-209)114(242)88-224)326-203-170(277)186(189(175(325-203)113(241)87-223)343-351(297,298)345-350(295,296)306-76-74-213)332-202-169(276)184(167(274)171(323-202)115(243)96-299-199-166(273)162(269)187(342-347(287,288)289)174(324-199)112(240)86-222)329-201-168(275)183(155(262)129(319-201)100-303-198-164(271)159(266)146(253)122(92-228)313-198)330-204-188(161(268)147(254)123(93-229)314-204)333-205-190(334-193-138(215-103(8)233)157(264)144(251)120(90-226)310-193)185(152(259)125(95-231)315-205)331-195-140(217-105(10)235)181(154(261)127(316-195)98-300-191-137(214-102(7)232)156(263)143(250)119(89-225)309-191)327-194-139(216-104(9)234)180(151(258)124(94-230)311-194)328-200-165(272)160(267)148(255)126(318-200)97-302-197-163(270)158(265)145(252)121(91-227)312-197/h106-130,137-205,220-231,236-243,250-277H,11-101,212-213H2,1-10H3,(H,214,232)(H,215,233)(H,216,234)(H,217,235)(H,218,244)(H,219,245)(H,278,279)(H,280,281)(H,282,283)(H,293,294)(H,295,296)(H,297,298)(H2,284,285,286)(H2,287,288,289)(H2,290,291,292)/t106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146+,147+,148+,149+,150+,151+,152-,153-,154+,155-,156-,157-,158+,159+,160+,161+,162-,163-,164-,165-,166+,167-,168-,169+,170+,171-,172-,173-,174-,175-,176-,177+,178-,179-,180-,181-,182-,183+,184+,185+,186-,187+,188-,189-,190-,191-,192-,193+,194+,195+,196-,197+,198+,199?,200-,201?,202?,203?,204-,205?,209-,210-,211-/m1/s1
> <INCHI_KEY>
BFVQTKQTUCQRPI-YYEZTRBPSA-N
> <FORMULA>
C211H376N8O126P6
> <MOLECULAR_WEIGHT>
5227.0637
> <EXACT_MASS>
5224.168615516
> <JCHEM_ACCEPTOR_COUNT>
116
> <JCHEM_ATOM_COUNT>
727
> <JCHEM_AVERAGE_POLARIZABILITY>
521.5993991397363
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
68
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5S,6R)-5-{[(3S,4R,5R,6R)-5-[({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R,6R)-6-[(1S)-2-{[(3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonooxy)oxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3-acetamido-6-({[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyoxan-2-yl]oxy}-4-{[(2R,4R,5S,6R)-4-{[(2R,4R,5R,6R)-4-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
> <JCHEM_LOGP>
-8.17585347066667
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
18
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10
> <JCHEM_PKA>
0.882833392960499
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.40086709922979136
> <JCHEM_POLAR_SURFACE_AREA>
2096.1600000000017
> <JCHEM_REFRACTIVITY>
1158.8224000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
163
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-5-{[(3S,4R,5R,6R)-5-({[2-aminoethoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R,6R)-6-[(1S)-2-{[(3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonooxy)oxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3-acetamido-6-({[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyoxan-2-yl]oxy}-4-{[(2R,4R,5S,6R)-4-{[(2R,4R,5R,6R)-4-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0013470 (LPS with O-antigen)HMDB0013470
RDKit 3D
LPS with O-antigen
727744 0 0 0 0 0 0 0 0999 V2000
-6.1443 -2.2214 9.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0415 -3.4043 9.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6029 -4.6718 9.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3289 -5.2759 9.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0959 -4.4541 9.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 -5.2503 10.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6215 -4.3950 9.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -5.1888 10.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 -4.3629 10.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 -5.2027 10.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -4.4777 10.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4615 -4.0507 8.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7376 -3.3414 8.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 -2.8367 7.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9367 -2.8104 6.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 -2.3651 6.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 -1.8448 5.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2755 -0.4673 4.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
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307651 1 0
308652 1 0
308653 1 0
309654 1 0
309655 1 0
310656 1 0
310657 1 0
311658 1 0
311659 1 0
312660 1 0
312661 1 0
313662 1 0
313663 1 0
314664 1 0
314665 1 0
315666 1 0
315667 1 0
316668 1 0
316669 1 0
317670 1 0
317671 1 0
318672 1 0
318673 1 0
318674 1 0
319675 1 6
320676 1 0
321677 1 1
322678 1 0
325679 1 0
325680 1 0
326681 1 6
327682 1 0
327683 1 0
328684 1 0
328685 1 0
329686 1 0
329687 1 0
330688 1 0
330689 1 0
331690 1 0
331691 1 0
332692 1 0
332693 1 0
333694 1 0
333695 1 0
334696 1 0
334697 1 0
335698 1 0
335699 1 0
336700 1 0
336701 1 0
337702 1 0
337703 1 0
337704 1 0
341705 1 0
341706 1 0
342707 1 0
342708 1 0
343709 1 0
343710 1 0
344711 1 0
344712 1 0
345713 1 0
345714 1 0
346715 1 0
346716 1 0
347717 1 0
347718 1 0
348719 1 0
348720 1 0
349721 1 0
349722 1 0
350723 1 0
350724 1 0
351725 1 0
351726 1 0
351727 1 0
M END
PDB for HMDB0013470 (LPS with O-antigen)HEADER PROTEIN 10-FEB-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-FEB-20 0 HETATM 1 C UNK 0 22.372 -19.067 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.848 -19.290 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 19.893 -18.082 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 18.369 -18.306 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.801 -19.737 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 18.757 -20.945 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 20.280 -20.721 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 18.838 -24.121 0.000 0.00 0.00 O+0 HETATM 9 N UNK 0 16.278 -19.961 0.000 0.00 0.00 N+0 HETATM 10 O UNK 0 17.414 -17.098 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 20.461 -16.651 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 22.940 -17.635 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 15.709 -21.392 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.186 -21.616 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 16.665 -22.600 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 21.597 -13.789 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.074 -14.012 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 19.118 -12.804 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 17.595 -13.028 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 17.026 -14.459 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 17.982 -15.667 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 19.505 -15.443 0.000 0.00 0.00 O+0 HETATM 23 N UNK 0 15.503 -14.683 0.000 0.00 0.00 N+0 HETATM 24 O UNK 0 16.639 -11.820 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 19.686 -11.373 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 22.351 -14.862 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 14.934 -16.114 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.411 -16.338 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 15.890 -17.322 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 24.463 -17.405 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 25.025 -15.971 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 25.424 -18.608 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 26.547 -15.740 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 26.946 -18.378 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 27.508 -16.944 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 24.064 -14.767 0.000 0.00 0.00 N+0 HETATM 37 O UNK 0 27.109 -14.307 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 29.031 -16.713 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 27.827 -19.480 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 29.175 -19.276 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 24.625 -13.333 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 23.664 -12.130 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 26.148 -13.103 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 17.201 -10.386 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.240 -9.183 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 18.723 -10.156 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 16.801 -7.749 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 19.285 -8.722 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 18.324 -7.518 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 14.717 -9.413 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 15.841 -6.545 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 18.886 -6.085 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 20.808 -8.491 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 21.769 -9.695 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 22.330 -8.261 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 21.369 -7.057 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 23.853 -8.030 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 21.931 -5.624 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 24.415 -6.596 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 23.454 -5.393 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 19.847 -7.288 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 20.970 -4.420 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 24.015 -3.959 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 25.937 -6.366 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 26.898 -7.569 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 23.391 -32.536 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.048 -31.783 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 23.410 -34.076 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 20.724 -32.569 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 22.086 -34.863 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 20.743 -34.109 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 24.715 -31.750 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 22.029 -30.243 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 19.380 -31.816 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 19.419 -34.896 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 22.105 -36.403 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 20.780 -37.189 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 25.534 -50.051 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 25.534 -51.591 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 26.867 -52.361 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 26.867 -49.281 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 28.201 -50.051 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 28.201 -51.591 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 32.208 -52.350 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 32.221 -53.890 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 33.561 -54.649 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 34.888 -53.868 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 34.875 -52.328 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 33.536 -51.569 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 30.894 -54.671 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 30.869 -51.591 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 29.535 -52.361 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 24.200 -49.281 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 26.867 -47.741 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 27.865 -46.385 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 36.203 -51.548 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 36.178 -48.468 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 34.850 -49.249 0.000 0.00 0.00 O+0 HETATM 99 P UNK 0 36.191 -50.008 0.000 0.00 0.00 P+0 HETATM 100 O UNK 0 37.518 -49.227 0.000 0.00 0.00 O+0 HETATM 101 N UNK 0 36.228 -54.628 0.000 0.00 0.00 N+0 HETATM 102 O UNK 0 37.543 -52.307 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 41.562 -54.584 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 38.895 -54.606 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 37.555 -53.847 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 44.230 -54.562 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 42.890 -53.803 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 46.897 -54.541 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 45.557 -53.782 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 50.892 -53.738 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 49.564 -54.519 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 48.224 -53.760 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 52.232 -54.498 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 53.559 -53.717 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 54.899 -54.476 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 40.223 -53.825 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 40.210 -52.285 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 34.926 -58.488 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 38.908 -56.146 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 36.241 -56.168 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 34.913 -56.948 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 41.575 -56.125 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 40.248 -56.906 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 44.242 -56.103 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 42.915 -56.884 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 48.249 -56.841 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 46.910 -56.081 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 45.582 -56.862 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 49.577 -56.060 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 50.917 -56.819 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 52.244 -56.038 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 37.580 -56.927 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 37.593 -58.467 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 33.573 -56.189 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 21.551 -58.531 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 17.531 -56.254 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 20.199 -56.232 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 21.539 -56.991 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 14.864 -56.276 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 16.204 -57.035 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 12.197 -56.297 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 13.537 -57.057 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 8.202 -57.100 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 9.530 -56.319 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 10.869 -57.078 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 6.862 -56.341 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 18.871 -57.013 0.000 0.00 0.00 C+0 HETATM 148 N UNK 0 26.867 -53.901 0.000 0.00 0.00 N+0 HETATM 149 C UNK 0 25.533 -54.671 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 25.533 -56.211 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 24.200 -53.901 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 21.533 -53.900 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 18.865 -53.900 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 20.199 -54.670 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 16.198 -53.900 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 17.531 -54.670 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 12.197 -54.669 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 13.530 -53.899 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 14.864 -54.670 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 10.863 -53.899 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 9.529 -54.669 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 8.196 -53.899 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 22.866 -54.670 0.000 0.00 0.00 C+0 HETATM 164 O UNK 0 22.866 -56.211 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 24.200 -52.361 0.000 0.00 0.00 O+0 HETATM 166 C UNK 0 22.866 -51.591 0.000 0.00 0.00 C+0 HETATM 167 O UNK 0 22.866 -50.051 0.000 0.00 0.00 O+0 HETATM 168 C UNK 0 21.533 -52.360 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 18.865 -52.361 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 16.198 -52.361 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 17.532 -51.591 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 13.530 -52.361 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 14.864 -51.591 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 9.530 -51.591 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 10.863 -52.361 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 12.197 -51.591 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 8.196 -52.361 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 6.862 -51.591 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 5.528 -52.361 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 20.199 -51.591 0.000 0.00 0.00 C+0 HETATM 181 O UNK 0 20.199 -50.051 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 18.847 -47.751 0.000 0.00 0.00 O+0 HETATM 183 C UNK 0 14.864 -50.094 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 17.532 -50.072 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 18.859 -49.291 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 12.197 -50.116 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 13.524 -49.335 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 9.530 -50.137 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 10.857 -49.356 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 5.523 -49.399 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 6.862 -50.159 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 8.190 -49.378 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 4.195 -50.180 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 2.855 -49.421 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 1.528 -50.202 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 16.191 -49.313 0.000 0.00 0.00 C+0 HETATM 197 O UNK 0 24.188 -46.201 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 25.534 -46.971 0.000 0.00 0.00 O+0 HETATM 199 P UNK 0 24.200 -47.741 0.000 0.00 0.00 P+0 HETATM 200 O UNK 0 22.866 -46.971 0.000 0.00 0.00 O+0 HETATM 201 C UNK 0 29.502 -45.980 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 28.621 -44.716 0.000 0.00 0.00 C+0 HETATM 203 O UNK 0 31.037 -45.849 0.000 0.00 0.00 O+0 HETATM 204 C UNK 0 29.276 -43.322 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 31.691 -44.455 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 30.811 -43.191 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 29.352 -47.384 0.000 0.00 0.00 C+0 HETATM 208 O UNK 0 28.396 -42.058 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 31.465 -41.797 0.000 0.00 0.00 O+0 HETATM 210 C UNK 0 33.225 -44.325 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 34.105 -45.588 0.000 0.00 0.00 C+0 HETATM 212 O UNK 0 33.880 -42.931 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 33.451 -46.983 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 27.944 -48.008 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 30.597 -48.291 0.000 0.00 0.00 O+0 HETATM 216 C UNK 0 27.426 -40.678 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 26.566 -41.956 0.000 0.00 0.00 C+0 HETATM 218 O UNK 0 26.750 -39.295 0.000 0.00 0.00 O+0 HETATM 219 C UNK 0 25.030 -41.850 0.000 0.00 0.00 C+0 HETATM 220 C UNK 0 25.213 -39.189 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 24.353 -40.467 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 28.790 -40.310 0.000 0.00 0.00 C+0 HETATM 223 O UNK 0 23.947 -43.183 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 22.817 -40.361 0.000 0.00 0.00 O+0 HETATM 225 C UNK 0 24.537 -37.805 0.000 0.00 0.00 C+0 HETATM 226 C UNK 0 25.397 -36.528 0.000 0.00 0.00 C+0 HETATM 227 O UNK 0 23.001 -37.699 0.000 0.00 0.00 O+0 HETATM 228 O UNK 0 26.933 -36.634 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 29.881 -41.397 0.000 0.00 0.00 O+0 HETATM 230 O UNK 0 29.185 -38.822 0.000 0.00 0.00 O+0 HETATM 231 C UNK 0 19.981 -42.406 0.000 0.00 0.00 C+0 HETATM 232 C UNK 0 19.981 -43.946 0.000 0.00 0.00 C+0 HETATM 233 O UNK 0 18.647 -41.636 0.000 0.00 0.00 O+0 HETATM 234 C UNK 0 18.647 -44.716 0.000 0.00 0.00 C+0 HETATM 235 C UNK 0 17.314 -42.406 0.000 0.00 0.00 C+0 HETATM 236 C UNK 0 17.314 -43.946 0.000 0.00 0.00 C+0 HETATM 237 C UNK 0 20.907 -41.339 0.000 0.00 0.00 C+0 HETATM 238 O UNK 0 18.703 -46.368 0.000 0.00 0.00 O+0 HETATM 239 O UNK 0 15.980 -44.716 0.000 0.00 0.00 O+0 HETATM 240 C UNK 0 15.980 -41.636 0.000 0.00 0.00 C+0 HETATM 241 C UNK 0 15.980 -40.096 0.000 0.00 0.00 C+0 HETATM 242 O UNK 0 14.646 -42.406 0.000 0.00 0.00 O+0 HETATM 243 O UNK 0 17.314 -39.326 0.000 0.00 0.00 O+0 HETATM 244 O UNK 0 22.419 -41.631 0.000 0.00 0.00 O+0 HETATM 245 O UNK 0 20.404 -39.884 0.000 0.00 0.00 O+0 HETATM 246 O UNK 0 17.515 -48.517 0.000 0.00 0.00 O+0 HETATM 247 P UNK 0 16.716 -47.201 0.000 0.00 0.00 P+0 HETATM 248 O UNK 0 15.917 -45.884 0.000 0.00 0.00 O+0 HETATM 249 O UNK 0 15.399 -48.000 0.000 0.00 0.00 O+0 HETATM 250 C UNK 0 14.049 -47.259 0.000 0.00 0.00 C+0 HETATM 251 C UNK 0 12.733 -48.058 0.000 0.00 0.00 C+0 HETATM 252 N UNK 0 11.532 -47.218 0.000 0.00 0.00 N+0 HETATM 253 C UNK 0 32.742 -40.937 0.000 0.00 0.00 C+0 HETATM 254 C UNK 0 32.635 -39.400 0.000 0.00 0.00 C+0 HETATM 255 O UNK 0 34.126 -41.612 0.000 0.00 0.00 O+0 HETATM 256 C UNK 0 33.912 -38.540 0.000 0.00 0.00 C+0 HETATM 257 C UNK 0 35.403 -40.751 0.000 0.00 0.00 C+0 HETATM 258 C UNK 0 35.296 -39.215 0.000 0.00 0.00 C+0 HETATM 259 O UNK 0 31.252 -38.725 0.000 0.00 0.00 O+0 HETATM 260 O UNK 0 33.806 -37.003 0.000 0.00 0.00 O+0 HETATM 261 O UNK 0 36.573 -38.355 0.000 0.00 0.00 O+0 HETATM 262 C UNK 0 36.787 -41.427 0.000 0.00 0.00 C+0 HETATM 263 C UNK 0 36.894 -42.963 0.000 0.00 0.00 C+0 HETATM 264 O UNK 0 38.064 -40.566 0.000 0.00 0.00 O+0 HETATM 265 O UNK 0 35.617 -43.824 0.000 0.00 0.00 O+0 HETATM 266 P UNK 0 37.957 -39.030 0.000 0.00 0.00 P+0 HETATM 267 O UNK 0 39.341 -39.706 0.000 0.00 0.00 O+0 HETATM 268 O UNK 0 38.633 -37.646 0.000 0.00 0.00 O+0 HETATM 269 O UNK 0 37.282 -40.414 0.000 0.00 0.00 O+0 HETATM 270 P UNK 0 40.169 -37.540 0.000 0.00 0.00 P+0 HETATM 271 O UNK 0 41.705 -37.433 0.000 0.00 0.00 O+0 HETATM 272 O UNK 0 40.062 -36.003 0.000 0.00 0.00 O+0 HETATM 273 O UNK 0 40.276 -39.076 0.000 0.00 0.00 O+0 HETATM 274 C UNK 0 41.660 -39.752 0.000 0.00 0.00 C+0 HETATM 275 C UNK 0 41.766 -41.288 0.000 0.00 0.00 C+0 HETATM 276 N UNK 0 43.150 -41.964 0.000 0.00 0.00 N+0 HETATM 277 C UNK 0 33.790 -35.463 0.000 0.00 0.00 C+0 HETATM 278 C UNK 0 32.448 -34.707 0.000 0.00 0.00 C+0 HETATM 279 O UNK 0 35.116 -34.679 0.000 0.00 0.00 O+0 HETATM 280 C UNK 0 32.433 -33.167 0.000 0.00 0.00 C+0 HETATM 281 C UNK 0 35.100 -33.140 0.000 0.00 0.00 C+0 HETATM 282 C UNK 0 33.758 -32.383 0.000 0.00 0.00 C+0 HETATM 283 O UNK 0 31.123 -35.490 0.000 0.00 0.00 O+0 HETATM 284 O UNK 0 31.091 -32.410 0.000 0.00 0.00 O+0 HETATM 285 O UNK 0 33.743 -30.843 0.000 0.00 0.00 O+0 HETATM 286 C UNK 0 36.426 -32.356 0.000 0.00 0.00 C+0 HETATM 287 C UNK 0 37.767 -33.113 0.000 0.00 0.00 C+0 HETATM 288 O UNK 0 36.410 -30.816 0.000 0.00 0.00 O+0 HETATM 289 O UNK 0 38.949 -32.414 0.000 0.00 0.00 O+0 HETATM 290 C UNK 0 40.282 -31.644 0.000 0.00 0.00 C+0 HETATM 291 C UNK 0 40.282 -30.104 0.000 0.00 0.00 C+0 HETATM 292 O UNK 0 41.616 -32.414 0.000 0.00 0.00 O+0 HETATM 293 C UNK 0 41.616 -29.334 0.000 0.00 0.00 C+0 HETATM 294 C UNK 0 42.950 -31.644 0.000 0.00 0.00 C+0 HETATM 295 C UNK 0 42.950 -30.104 0.000 0.00 0.00 C+0 HETATM 296 O UNK 0 38.949 -29.334 0.000 0.00 0.00 O+0 HETATM 297 O UNK 0 41.616 -27.794 0.000 0.00 0.00 O+0 HETATM 298 O UNK 0 44.283 -29.334 0.000 0.00 0.00 O+0 HETATM 299 C UNK 0 44.283 -32.414 0.000 0.00 0.00 C+0 HETATM 300 C UNK 0 44.283 -33.954 0.000 0.00 0.00 C+0 HETATM 301 O UNK 0 45.617 -31.644 0.000 0.00 0.00 O+0 HETATM 302 O UNK 0 42.950 -34.724 0.000 0.00 0.00 O+0 HETATM 303 C UNK 0 29.758 -31.640 0.000 0.00 0.00 C+0 HETATM 304 C UNK 0 28.424 -32.410 0.000 0.00 0.00 C+0 HETATM 305 O UNK 0 29.758 -30.100 0.000 0.00 0.00 O+0 HETATM 306 C UNK 0 27.090 -31.640 0.000 0.00 0.00 C+0 HETATM 307 C UNK 0 28.424 -29.330 0.000 0.00 0.00 C+0 HETATM 308 C UNK 0 27.090 -30.100 0.000 0.00 0.00 C+0 HETATM 309 O UNK 0 28.424 -33.950 0.000 0.00 0.00 O+0 HETATM 310 O UNK 0 25.756 -29.330 0.000 0.00 0.00 O+0 HETATM 311 C UNK 0 28.424 -27.790 0.000 0.00 0.00 C+0 HETATM 312 O UNK 0 29.758 -27.020 0.000 0.00 0.00 O+0 HETATM 313 C UNK 0 29.758 -25.480 0.000 0.00 0.00 C+0 HETATM 314 C UNK 0 28.424 -24.710 0.000 0.00 0.00 C+0 HETATM 315 O UNK 0 31.091 -24.710 0.000 0.00 0.00 O+0 HETATM 316 C UNK 0 28.424 -23.170 0.000 0.00 0.00 C+0 HETATM 317 C UNK 0 31.091 -23.170 0.000 0.00 0.00 C+0 HETATM 318 C UNK 0 29.758 -22.400 0.000 0.00 0.00 C+0 HETATM 319 O UNK 0 27.090 -25.480 0.000 0.00 0.00 O+0 HETATM 320 O UNK 0 27.090 -22.400 0.000 0.00 0.00 O+0 HETATM 321 O UNK 0 29.758 -20.860 0.000 0.00 0.00 O+0 HETATM 322 C UNK 0 32.425 -22.400 0.000 0.00 0.00 C+0 HETATM 323 O UNK 0 33.759 -23.170 0.000 0.00 0.00 O+0 HETATM 324 C UNK 0 22.029 -28.703 0.000 0.00 0.00 C+0 HETATM 325 C UNK 0 20.695 -27.933 0.000 0.00 0.00 C+0 HETATM 326 O UNK 0 23.362 -27.933 0.000 0.00 0.00 O+0 HETATM 327 C UNK 0 20.695 -26.393 0.000 0.00 0.00 C+0 HETATM 328 C UNK 0 23.362 -26.393 0.000 0.00 0.00 C+0 HETATM 329 C UNK 0 22.029 -25.623 0.000 0.00 0.00 C+0 HETATM 330 O UNK 0 19.361 -28.703 0.000 0.00 0.00 O+0 HETATM 331 O UNK 0 22.029 -24.083 0.000 0.00 0.00 O+0 HETATM 332 C UNK 0 24.696 -25.623 0.000 0.00 0.00 C+0 HETATM 333 O UNK 0 26.030 -26.393 0.000 0.00 0.00 O+0 HETATM 334 C UNK 0 18.028 -27.933 0.000 0.00 0.00 C+0 HETATM 335 C UNK 0 16.694 -28.703 0.000 0.00 0.00 C+0 HETATM 336 O UNK 0 18.028 -26.393 0.000 0.00 0.00 O+0 HETATM 337 C UNK 0 15.360 -27.933 0.000 0.00 0.00 C+0 HETATM 338 C UNK 0 16.694 -25.623 0.000 0.00 0.00 C+0 HETATM 339 C UNK 0 15.360 -26.393 0.000 0.00 0.00 C+0 HETATM 340 N UNK 0 16.694 -30.243 0.000 0.00 0.00 N+0 HETATM 341 O UNK 0 14.027 -28.703 0.000 0.00 0.00 O+0 HETATM 342 O UNK 0 14.027 -25.623 0.000 0.00 0.00 O+0 HETATM 343 C UNK 0 16.694 -24.083 0.000 0.00 0.00 C+0 HETATM 344 O UNK 0 15.360 -23.313 0.000 0.00 0.00 O+0 HETATM 345 C UNK 0 15.360 -31.013 0.000 0.00 0.00 C+0 HETATM 346 C UNK 0 15.360 -32.553 0.000 0.00 0.00 C+0 HETATM 347 O UNK 0 14.027 -30.243 0.000 0.00 0.00 O+0 HETATM 348 P UNK 0 45.617 -30.104 0.000 0.00 0.00 P+0 HETATM 349 O UNK 0 46.951 -30.874 0.000 0.00 0.00 O+0 HETATM 350 O UNK 0 46.387 -28.771 0.000 0.00 0.00 O+0 HETATM 351 O UNK 0 44.847 -31.438 0.000 0.00 0.00 O+0 CONECT 1 2 12 CONECT 2 1 3 7 CONECT 3 2 4 11 CONECT 4 3 5 10 CONECT 5 4 6 9 CONECT 6 5 7 8 CONECT 7 2 6 CONECT 8 6 327 CONECT 9 5 13 CONECT 10 4 21 CONECT 11 3 CONECT 12 1 30 CONECT 13 9 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 17 26 CONECT 17 16 18 22 CONECT 18 17 19 25 CONECT 19 18 20 24 CONECT 20 19 21 23 CONECT 21 20 22 10 CONECT 22 17 21 CONECT 23 20 27 CONECT 24 19 44 CONECT 25 18 CONECT 26 16 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 31 32 12 CONECT 31 30 33 36 CONECT 32 30 34 CONECT 33 31 35 37 CONECT 34 32 35 39 CONECT 35 33 34 38 CONECT 36 31 41 CONECT 37 33 CONECT 38 35 CONECT 39 34 40 CONECT 40 39 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 45 46 24 CONECT 45 44 47 50 CONECT 46 44 48 CONECT 47 45 49 51 CONECT 48 46 49 53 CONECT 49 47 48 52 CONECT 50 45 CONECT 51 47 CONECT 52 49 CONECT 53 48 54 CONECT 54 53 55 CONECT 55 56 57 54 CONECT 56 55 58 61 CONECT 57 55 59 CONECT 58 56 60 62 CONECT 59 57 60 64 CONECT 60 58 59 63 CONECT 61 56 CONECT 62 58 CONECT 63 60 CONECT 64 59 65 CONECT 65 64 CONECT 66 67 68 72 CONECT 67 66 69 73 CONECT 68 66 70 CONECT 69 67 71 74 CONECT 70 68 71 76 CONECT 71 69 70 75 CONECT 72 66 306 CONECT 73 67 324 CONECT 74 69 CONECT 75 71 CONECT 76 70 77 CONECT 77 76 CONECT 78 93 79 81 CONECT 79 78 165 80 CONECT 80 79 148 83 CONECT 81 78 94 82 CONECT 82 81 83 CONECT 83 82 80 92 CONECT 84 91 85 89 CONECT 85 84 86 90 CONECT 86 85 87 134 CONECT 87 86 88 101 CONECT 88 87 89 96 CONECT 89 84 88 CONECT 90 85 CONECT 91 84 92 CONECT 92 83 91 CONECT 93 78 199 CONECT 94 81 95 CONECT 95 94 201 CONECT 96 88 99 CONECT 97 99 CONECT 98 99 CONECT 99 96 97 98 100 CONECT 100 99 CONECT 101 87 105 CONECT 102 105 CONECT 103 107 116 CONECT 104 116 105 CONECT 105 101 102 104 CONECT 106 109 107 CONECT 107 103 106 CONECT 108 109 112 CONECT 109 106 108 CONECT 110 113 111 CONECT 111 110 112 CONECT 112 108 111 CONECT 113 110 114 CONECT 114 113 115 CONECT 115 114 CONECT 116 103 104 117 CONECT 117 116 CONECT 118 121 CONECT 119 123 132 CONECT 120 132 121 CONECT 121 118 120 134 CONECT 122 125 123 CONECT 123 119 122 CONECT 124 125 128 CONECT 125 122 124 CONECT 126 129 127 CONECT 127 126 128 CONECT 128 124 127 CONECT 129 126 130 CONECT 130 129 131 CONECT 131 130 CONECT 132 119 120 133 CONECT 133 132 CONECT 134 86 121 CONECT 135 138 CONECT 136 140 147 CONECT 137 147 138 CONECT 138 135 137 164 CONECT 139 142 140 CONECT 140 136 139 CONECT 141 142 145 CONECT 142 139 141 CONECT 143 146 144 CONECT 144 143 145 CONECT 145 141 144 CONECT 146 143 CONECT 147 136 137 CONECT 148 80 149 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 163 CONECT 152 154 163 CONECT 153 156 154 CONECT 154 152 153 CONECT 155 156 159 CONECT 156 153 155 CONECT 157 160 158 CONECT 158 157 159 CONECT 159 155 158 CONECT 160 157 161 CONECT 161 160 162 CONECT 162 161 CONECT 163 151 152 164 CONECT 164 138 163 CONECT 165 79 166 CONECT 166 165 167 168 CONECT 167 166 CONECT 168 166 180 CONECT 169 171 180 CONECT 170 173 171 CONECT 171 169 170 CONECT 172 173 176 CONECT 173 170 172 CONECT 174 177 175 CONECT 175 174 176 CONECT 176 172 175 CONECT 177 174 178 CONECT 178 177 179 CONECT 179 178 CONECT 180 168 169 181 CONECT 181 180 185 CONECT 182 185 CONECT 183 187 196 CONECT 184 196 185 CONECT 185 181 182 184 CONECT 186 189 187 CONECT 187 183 186 CONECT 188 189 192 CONECT 189 186 188 CONECT 190 193 191 CONECT 191 190 192 CONECT 192 188 191 CONECT 193 190 194 CONECT 194 193 195 CONECT 195 194 CONECT 196 183 184 CONECT 197 199 CONECT 198 199 CONECT 199 93 197 198 200 CONECT 200 199 CONECT 201 202 203 207 95 CONECT 202 201 204 CONECT 203 201 205 CONECT 204 202 206 208 CONECT 205 203 206 210 CONECT 206 204 205 209 CONECT 207 201 214 215 CONECT 208 204 216 CONECT 209 206 253 CONECT 210 205 211 212 CONECT 211 210 213 CONECT 212 210 CONECT 213 211 CONECT 214 207 CONECT 215 207 CONECT 216 217 218 222 208 CONECT 217 216 219 CONECT 218 216 220 CONECT 219 217 221 223 CONECT 220 218 221 225 CONECT 221 219 220 224 CONECT 222 216 229 230 CONECT 223 219 231 CONECT 224 221 CONECT 225 220 226 227 CONECT 226 225 228 CONECT 227 225 CONECT 228 226 CONECT 229 222 CONECT 230 222 CONECT 231 232 233 237 223 CONECT 232 231 234 CONECT 233 231 235 CONECT 234 232 236 238 CONECT 235 233 236 240 CONECT 236 234 235 239 CONECT 237 231 244 245 CONECT 238 234 247 CONECT 239 236 CONECT 240 235 241 242 CONECT 241 240 243 CONECT 242 240 CONECT 243 241 CONECT 244 237 CONECT 245 237 CONECT 246 247 CONECT 247 248 249 246 238 CONECT 248 247 CONECT 249 247 250 CONECT 250 249 251 CONECT 251 250 252 CONECT 252 251 CONECT 253 254 255 209 CONECT 254 253 256 259 CONECT 255 253 257 CONECT 256 254 258 260 CONECT 257 255 258 262 CONECT 258 256 257 261 CONECT 259 254 CONECT 260 256 277 CONECT 261 258 266 CONECT 262 257 263 264 CONECT 263 262 265 CONECT 264 262 CONECT 265 263 CONECT 266 267 268 269 261 CONECT 267 266 CONECT 268 266 270 CONECT 269 266 CONECT 270 271 272 273 268 CONECT 271 270 CONECT 272 270 CONECT 273 270 274 CONECT 274 273 275 CONECT 275 274 276 CONECT 276 275 CONECT 277 278 279 260 CONECT 278 277 280 283 CONECT 279 277 281 CONECT 280 278 282 284 CONECT 281 279 282 286 CONECT 282 280 281 285 CONECT 283 278 CONECT 284 280 303 CONECT 285 282 CONECT 286 281 287 288 CONECT 287 286 289 CONECT 288 286 CONECT 289 287 290 CONECT 290 291 292 289 CONECT 291 290 293 296 CONECT 292 290 294 CONECT 293 291 295 297 CONECT 294 292 295 299 CONECT 295 293 294 298 CONECT 296 291 CONECT 297 293 CONECT 298 295 348 CONECT 299 294 300 301 CONECT 300 299 302 CONECT 301 299 CONECT 302 300 CONECT 303 304 305 284 CONECT 304 303 306 309 CONECT 305 303 307 CONECT 306 304 308 72 CONECT 307 305 308 311 CONECT 308 306 307 310 CONECT 309 304 CONECT 310 308 CONECT 311 307 312 CONECT 312 311 313 CONECT 313 314 315 312 CONECT 314 313 316 319 CONECT 315 313 317 CONECT 316 314 318 320 CONECT 317 315 318 322 CONECT 318 316 317 321 CONECT 319 314 CONECT 320 316 CONECT 321 318 CONECT 322 317 323 CONECT 323 322 CONECT 324 325 326 73 CONECT 325 324 327 330 CONECT 326 324 328 CONECT 327 325 329 8 CONECT 328 326 329 332 CONECT 329 327 328 331 CONECT 330 325 334 CONECT 331 329 CONECT 332 328 333 CONECT 333 332 CONECT 334 335 336 330 CONECT 335 334 337 340 CONECT 336 334 338 CONECT 337 335 339 341 CONECT 338 336 339 343 CONECT 339 337 338 342 CONECT 340 335 345 CONECT 341 337 CONECT 342 339 CONECT 343 338 344 CONECT 344 343 CONECT 345 340 346 347 CONECT 346 345 CONECT 347 345 CONECT 348 349 350 351 298 CONECT 349 348 CONECT 350 348 CONECT 351 348 MASTER 0 0 0 0 0 0 0 0 351 0 736 0 END 3D PDB for HMDB0013470 (LPS with O-antigen)COMPND HMDB0013470 HETATM 1 C1 UNL 1 -6.144 -2.221 9.736 1.00 0.00 C HETATM 2 C2 UNL 1 -7.042 -3.404 9.958 1.00 0.00 C HETATM 3 C3 UNL 1 -6.603 -4.672 9.322 1.00 0.00 C HETATM 4 C4 UNL 1 -5.329 -5.276 9.767 1.00 0.00 C HETATM 5 C5 UNL 1 -4.096 -4.454 9.601 1.00 0.00 C HETATM 6 C6 UNL 1 -2.855 -5.250 10.048 1.00 0.00 C HETATM 7 C7 UNL 1 -1.621 -4.395 9.872 1.00 0.00 C HETATM 8 C8 UNL 1 -0.408 -5.189 10.288 1.00 0.00 C HETATM 9 C9 UNL 1 0.852 -4.363 10.083 1.00 0.00 C HETATM 10 C10 UNL 1 2.049 -5.203 10.441 1.00 0.00 C HETATM 11 C11 UNL 1 3.356 -4.478 10.208 1.00 0.00 C HETATM 12 C12 UNL 1 3.461 -4.051 8.754 1.00 0.00 C HETATM 13 C13 UNL 1 4.738 -3.341 8.440 1.00 0.00 C HETATM 14 C14 UNL 1 4.811 -2.837 7.049 1.00 0.00 C HETATM 15 O1 UNL 1 5.937 -2.810 6.465 1.00 0.00 O HETATM 16 O2 UNL 1 3.726 -2.365 6.311 1.00 0.00 O HETATM 17 C15 UNL 1 3.836 -1.845 5.008 1.00 0.00 C HETATM 18 C16 UNL 1 3.276 -0.467 4.985 1.00 0.00 C HETATM 19 C17 UNL 1 3.890 0.574 5.831 1.00 0.00 C HETATM 20 C18 UNL 1 3.845 0.500 7.293 1.00 0.00 C HETATM 21 C19 UNL 1 2.405 0.548 7.845 1.00 0.00 C HETATM 22 C20 UNL 1 2.465 0.440 9.346 1.00 0.00 C HETATM 23 C21 UNL 1 1.093 0.524 9.919 1.00 0.00 C HETATM 24 C22 UNL 1 0.419 1.868 9.651 1.00 0.00 C HETATM 25 C23 UNL 1 -0.951 1.809 10.280 1.00 0.00 C HETATM 26 C24 UNL 1 -1.667 3.109 10.080 1.00 0.00 C HETATM 27 C25 UNL 1 -0.902 4.211 10.759 1.00 0.00 C HETATM 28 C26 UNL 1 -1.697 5.511 10.558 1.00 0.00 C HETATM 29 C27 UNL 1 3.219 -2.802 4.026 1.00 0.00 C HETATM 30 C28 UNL 1 3.279 -2.408 2.612 1.00 0.00 C HETATM 31 O3 UNL 1 3.796 -1.305 2.314 1.00 0.00 O HETATM 32 O4 UNL 1 2.813 -3.155 1.560 1.00 0.00 O HETATM 33 C29 UNL 1 2.918 -2.672 0.224 1.00 0.00 C HETATM 34 C30 UNL 1 3.933 -3.511 -0.573 1.00 0.00 C HETATM 35 O5 UNL 1 5.201 -3.385 -0.056 1.00 0.00 O HETATM 36 P1 UNL 1 5.665 -4.902 0.537 1.00 0.00 P HETATM 37 O6 UNL 1 4.445 -5.824 0.634 1.00 0.00 O HETATM 38 O7 UNL 1 6.737 -5.605 -0.537 1.00 0.00 O HETATM 39 O8 UNL 1 6.279 -4.781 2.118 1.00 0.00 O HETATM 40 C31 UNL 1 3.800 -3.103 -1.992 1.00 0.00 C HETATM 41 C32 UNL 1 4.897 -3.687 -2.906 1.00 0.00 C HETATM 42 O9 UNL 1 4.612 -3.319 -4.172 1.00 0.00 O HETATM 43 C33 UNL 1 4.947 -2.224 -4.814 1.00 0.00 C HETATM 44 C34 UNL 1 6.426 -2.570 -5.293 1.00 0.00 C HETATM 45 O10 UNL 1 6.884 -3.675 -5.004 1.00 0.00 O HETATM 46 O11 UNL 1 7.129 -1.653 -5.999 1.00 0.00 O HETATM 47 C35 UNL 1 5.119 -0.891 -4.289 1.00 0.00 C HETATM 48 C36 UNL 1 4.005 0.156 -4.498 1.00 0.00 C HETATM 49 O12 UNL 1 4.637 1.306 -4.948 1.00 0.00 O HETATM 50 C37 UNL 1 5.043 2.251 -4.067 1.00 0.00 C HETATM 51 C38 UNL 1 3.886 2.727 -3.279 1.00 0.00 C HETATM 52 O13 UNL 1 4.022 3.501 -2.302 1.00 0.00 O HETATM 53 O14 UNL 1 2.618 2.322 -3.619 1.00 0.00 O HETATM 54 C39 UNL 1 5.534 3.517 -4.788 1.00 0.00 C HETATM 55 C40 UNL 1 6.626 4.212 -4.057 1.00 0.00 C HETATM 56 O15 UNL 1 6.430 4.550 -2.761 1.00 0.00 O HETATM 57 C41 UNL 1 7.029 5.749 -2.330 1.00 0.00 C HETATM 58 C42 UNL 1 6.798 5.775 -0.868 1.00 0.00 C HETATM 59 O16 UNL 1 6.078 4.836 -0.374 1.00 0.00 O HETATM 60 O17 UNL 1 7.260 6.693 0.026 1.00 0.00 O HETATM 61 C43 UNL 1 6.436 6.961 -2.959 1.00 0.00 C HETATM 62 C44 UNL 1 7.088 8.216 -2.468 1.00 0.00 C HETATM 63 O18 UNL 1 6.506 8.717 -1.320 1.00 0.00 O HETATM 64 P2 UNL 1 5.721 10.171 -1.550 1.00 0.00 P HETATM 65 O19 UNL 1 4.375 9.972 -2.203 1.00 0.00 O HETATM 66 O20 UNL 1 6.650 11.285 -2.446 1.00 0.00 O HETATM 67 O21 UNL 1 5.408 10.926 -0.041 1.00 0.00 O HETATM 68 C45 UNL 1 6.481 10.712 0.811 1.00 0.00 C HETATM 69 C46 UNL 1 6.172 11.382 2.127 1.00 0.00 C HETATM 70 N1 UNL 1 4.970 10.808 2.667 1.00 0.00 N HETATM 71 C47 UNL 1 8.586 8.047 -2.377 1.00 0.00 C HETATM 72 O22 UNL 1 9.148 9.079 -3.172 1.00 0.00 O HETATM 73 C48 UNL 1 9.054 6.756 -2.950 1.00 0.00 C HETATM 74 C49 UNL 1 10.530 6.580 -2.640 1.00 0.00 C HETATM 75 O23 UNL 1 11.053 5.457 -3.296 1.00 0.00 O HETATM 76 C50 UNL 1 11.377 7.761 -2.962 1.00 0.00 C HETATM 77 O24 UNL 1 11.417 8.083 -4.315 1.00 0.00 O HETATM 78 O25 UNL 1 8.410 5.646 -2.502 1.00 0.00 O HETATM 79 C51 UNL 1 7.805 3.184 -4.111 1.00 0.00 C HETATM 80 O26 UNL 1 8.252 3.195 -5.409 1.00 0.00 O HETATM 81 C52 UNL 1 7.285 1.866 -3.687 1.00 0.00 C HETATM 82 C53 UNL 1 8.267 1.271 -2.721 1.00 0.00 C HETATM 83 O27 UNL 1 8.320 1.922 -1.481 1.00 0.00 O HETATM 84 C54 UNL 1 8.112 -0.195 -2.473 1.00 0.00 C HETATM 85 O28 UNL 1 9.263 -0.612 -1.805 1.00 0.00 O HETATM 86 O29 UNL 1 6.011 1.822 -3.153 1.00 0.00 O HETATM 87 C55 UNL 1 2.959 -0.404 -5.312 1.00 0.00 C HETATM 88 O30 UNL 1 1.939 -1.155 -4.769 1.00 0.00 O HETATM 89 C56 UNL 1 0.767 -1.167 -5.454 1.00 0.00 C HETATM 90 O31 UNL 1 -0.315 -0.402 -5.040 1.00 0.00 O HETATM 91 C57 UNL 1 -1.061 -0.142 -6.238 1.00 0.00 C HETATM 92 C58 UNL 1 -1.948 1.010 -6.018 1.00 0.00 C HETATM 93 O32 UNL 1 -2.673 1.314 -7.200 1.00 0.00 O HETATM 94 C59 UNL 1 -2.944 0.951 -4.924 1.00 0.00 C HETATM 95 O33 UNL 1 -3.949 -0.011 -5.173 1.00 0.00 O HETATM 96 C60 UNL 1 -1.663 -1.418 -6.716 1.00 0.00 C HETATM 97 O34 UNL 1 -1.321 -1.774 -7.989 1.00 0.00 O HETATM 98 P3 UNL 1 -2.481 -2.117 -9.087 1.00 0.00 P HETATM 99 O35 UNL 1 -2.308 -1.453 -10.429 1.00 0.00 O HETATM 100 O36 UNL 1 -3.986 -1.545 -8.496 1.00 0.00 O HETATM 101 O37 UNL 1 -2.707 -3.772 -9.396 1.00 0.00 O HETATM 102 P4 UNL 1 -1.239 -4.368 -9.988 1.00 0.00 P HETATM 103 O38 UNL 1 -1.510 -4.822 -11.418 1.00 0.00 O HETATM 104 O39 UNL 1 -0.646 -5.636 -9.038 1.00 0.00 O HETATM 105 O40 UNL 1 -0.057 -3.177 -10.045 1.00 0.00 O HETATM 106 C61 UNL 1 1.196 -3.742 -10.366 1.00 0.00 C HETATM 107 C62 UNL 1 2.256 -2.652 -10.387 1.00 0.00 C HETATM 108 N2 UNL 1 3.515 -3.249 -10.714 1.00 0.00 N HETATM 109 C63 UNL 1 -1.282 -2.581 -5.728 1.00 0.00 C HETATM 110 O41 UNL 1 -1.747 -2.307 -4.531 1.00 0.00 O HETATM 111 C64 UNL 1 -2.387 -3.125 -3.665 1.00 0.00 C HETATM 112 O42 UNL 1 -3.839 -3.061 -3.983 1.00 0.00 O HETATM 113 C65 UNL 1 -4.357 -4.063 -3.183 1.00 0.00 C HETATM 114 C66 UNL 1 -5.619 -4.693 -3.577 1.00 0.00 C HETATM 115 O43 UNL 1 -6.680 -3.799 -3.559 1.00 0.00 O HETATM 116 C67 UNL 1 -5.545 -5.510 -4.847 1.00 0.00 C HETATM 117 O44 UNL 1 -6.460 -6.415 -5.120 1.00 0.00 O HETATM 118 C68 UNL 1 -7.802 -6.171 -5.155 1.00 0.00 C HETATM 119 O45 UNL 1 -8.396 -6.335 -6.384 1.00 0.00 O HETATM 120 C69 UNL 1 -8.852 -7.528 -6.775 1.00 0.00 C HETATM 121 C70 UNL 1 -10.323 -7.535 -7.194 1.00 0.00 C HETATM 122 O46 UNL 1 -11.175 -7.150 -6.164 1.00 0.00 O HETATM 123 C71 UNL 1 -10.556 -6.714 -8.439 1.00 0.00 C HETATM 124 O47 UNL 1 -11.894 -6.889 -8.878 1.00 0.00 O HETATM 125 C72 UNL 1 -8.585 -8.725 -5.917 1.00 0.00 C HETATM 126 O48 UNL 1 -7.489 -9.457 -6.397 1.00 0.00 O HETATM 127 P5 UNL 1 -7.898 -10.963 -7.001 1.00 0.00 P HETATM 128 O49 UNL 1 -9.288 -11.370 -6.534 1.00 0.00 O HETATM 129 O50 UNL 1 -6.811 -12.113 -6.407 1.00 0.00 O HETATM 130 O51 UNL 1 -7.934 -10.976 -8.696 1.00 0.00 O HETATM 131 C73 UNL 1 -8.496 -8.475 -4.449 1.00 0.00 C HETATM 132 O52 UNL 1 -9.535 -9.073 -3.731 1.00 0.00 O HETATM 133 C74 UNL 1 -8.439 -7.028 -4.077 1.00 0.00 C HETATM 134 O53 UNL 1 -9.624 -6.499 -3.601 1.00 0.00 O HETATM 135 C75 UNL 1 -4.469 -3.592 -1.751 1.00 0.00 C HETATM 136 O54 UNL 1 -5.116 -4.511 -0.981 1.00 0.00 O HETATM 137 C76 UNL 1 -3.016 -3.340 -1.225 1.00 0.00 C HETATM 138 O55 UNL 1 -3.125 -2.579 -0.068 1.00 0.00 O HETATM 139 C77 UNL 1 -3.027 -3.196 1.158 1.00 0.00 C HETATM 140 O56 UNL 1 -1.641 -3.168 1.480 1.00 0.00 O HETATM 141 C78 UNL 1 -1.475 -3.184 2.866 1.00 0.00 C HETATM 142 C79 UNL 1 -1.819 -4.478 3.515 1.00 0.00 C HETATM 143 O57 UNL 1 -1.073 -5.584 3.351 1.00 0.00 O HETATM 144 C80 UNL 1 0.157 -5.700 3.972 1.00 0.00 C HETATM 145 O58 UNL 1 0.067 -6.678 4.978 1.00 0.00 O HETATM 146 C81 UNL 1 1.198 -7.321 5.328 1.00 0.00 C HETATM 147 C82 UNL 1 2.041 -6.541 6.335 1.00 0.00 C HETATM 148 O59 UNL 1 1.244 -6.317 7.487 1.00 0.00 O HETATM 149 C83 UNL 1 2.065 -7.852 4.240 1.00 0.00 C HETATM 150 O60 UNL 1 3.374 -7.355 4.275 1.00 0.00 O HETATM 151 C84 UNL 1 1.500 -7.482 2.887 1.00 0.00 C HETATM 152 O61 UNL 1 2.360 -7.740 1.850 1.00 0.00 O HETATM 153 C85 UNL 1 1.221 -5.964 2.986 1.00 0.00 C HETATM 154 O62 UNL 1 0.926 -5.562 1.715 1.00 0.00 O HETATM 155 C86 UNL 1 -2.023 -1.942 3.500 1.00 0.00 C HETATM 156 O63 UNL 1 -0.991 -1.007 3.626 1.00 0.00 O HETATM 157 C87 UNL 1 -3.220 -1.356 2.796 1.00 0.00 C HETATM 158 O64 UNL 1 -3.948 -0.526 3.483 1.00 0.00 O HETATM 159 C88 UNL 1 -4.581 0.597 3.268 1.00 0.00 C HETATM 160 O65 UNL 1 -5.821 0.466 3.971 1.00 0.00 O HETATM 161 C89 UNL 1 -5.584 0.217 5.301 1.00 0.00 C HETATM 162 C90 UNL 1 -6.542 1.006 6.192 1.00 0.00 C HETATM 163 O66 UNL 1 -7.877 0.631 5.910 1.00 0.00 O HETATM 164 C91 UNL 1 -4.217 0.354 5.829 1.00 0.00 C HETATM 165 O67 UNL 1 -4.320 0.641 7.218 1.00 0.00 O HETATM 166 C92 UNL 1 -3.328 1.406 5.223 1.00 0.00 C HETATM 167 O68 UNL 1 -3.246 2.444 6.133 1.00 0.00 O HETATM 168 C93 UNL 1 -4.015 1.873 3.922 1.00 0.00 C HETATM 169 O69 UNL 1 -3.268 2.722 3.159 1.00 0.00 O HETATM 170 C94 UNL 1 -3.654 4.039 3.298 1.00 0.00 C HETATM 171 O70 UNL 1 -2.697 4.434 4.331 1.00 0.00 O HETATM 172 C95 UNL 1 -3.025 5.592 4.938 1.00 0.00 C HETATM 173 C96 UNL 1 -4.169 5.568 5.904 1.00 0.00 C HETATM 174 O71 UNL 1 -4.377 6.863 6.444 1.00 0.00 O HETATM 175 C97 UNL 1 -3.211 6.690 3.962 1.00 0.00 C HETATM 176 O72 UNL 1 -2.704 7.894 4.305 1.00 0.00 O HETATM 177 C98 UNL 1 -2.592 6.156 2.612 1.00 0.00 C HETATM 178 O73 UNL 1 -2.498 7.329 1.923 1.00 0.00 O HETATM 179 C99 UNL 1 -1.267 7.682 1.479 1.00 0.00 C HETATM 180 O74 UNL 1 -0.479 8.304 2.580 1.00 0.00 O HETATM 181 CA0 UNL 1 0.805 8.371 2.114 1.00 0.00 C HETATM 182 CA1 UNL 1 1.446 9.736 2.075 1.00 0.00 C HETATM 183 O75 UNL 1 1.492 10.511 3.159 1.00 0.00 O HETATM 184 CA2 UNL 1 0.362 10.983 3.750 1.00 0.00 C HETATM 185 O76 UNL 1 0.209 12.369 3.368 1.00 0.00 O HETATM 186 CA3 UNL 1 -1.141 12.645 3.558 1.00 0.00 C HETATM 187 CA4 UNL 1 -1.637 13.842 2.804 1.00 0.00 C HETATM 188 O77 UNL 1 -3.013 13.958 3.112 1.00 0.00 O HETATM 189 CA5 UNL 1 -1.494 12.706 5.018 1.00 0.00 C HETATM 190 O78 UNL 1 -2.904 12.656 5.088 1.00 0.00 O HETATM 191 CA6 UNL 1 -0.951 11.544 5.761 1.00 0.00 C HETATM 192 O79 UNL 1 -0.800 11.896 7.125 1.00 0.00 O HETATM 193 CA7 UNL 1 0.317 10.931 5.234 1.00 0.00 C HETATM 194 N3 UNL 1 0.291 9.527 5.674 1.00 0.00 N HETATM 195 CA8 UNL 1 1.299 8.965 6.496 1.00 0.00 C HETATM 196 CA9 UNL 1 1.167 7.536 6.898 1.00 0.00 C HETATM 197 O80 UNL 1 2.280 9.614 6.898 1.00 0.00 O HETATM 198 CB0 UNL 1 1.001 7.742 0.708 1.00 0.00 C HETATM 199 O81 UNL 1 2.334 8.147 0.392 1.00 0.00 O HETATM 200 CB1 UNL 1 0.137 8.347 -0.328 1.00 0.00 C HETATM 201 O82 UNL 1 0.683 9.335 -1.052 1.00 0.00 O HETATM 202 CB2 UNL 1 0.241 9.708 -2.261 1.00 0.00 C HETATM 203 O83 UNL 1 0.681 8.789 -3.335 1.00 0.00 O HETATM 204 CB3 UNL 1 -0.422 8.840 -4.211 1.00 0.00 C HETATM 205 CB4 UNL 1 -0.124 8.188 -5.533 1.00 0.00 C HETATM 206 O84 UNL 1 -1.254 8.269 -6.339 1.00 0.00 O HETATM 207 CB5 UNL 1 -0.893 10.255 -4.454 1.00 0.00 C HETATM 208 O85 UNL 1 -1.340 10.323 -5.773 1.00 0.00 O HETATM 209 CB6 UNL 1 0.223 11.252 -4.221 1.00 0.00 C HETATM 210 O86 UNL 1 1.246 10.932 -4.924 1.00 0.00 O HETATM 211 CB7 UNL 1 2.354 11.352 -5.430 1.00 0.00 C HETATM 212 O87 UNL 1 3.366 10.465 -5.220 1.00 0.00 O HETATM 213 CB8 UNL 1 3.864 9.812 -6.349 1.00 0.00 C HETATM 214 CB9 UNL 1 4.511 8.510 -6.097 1.00 0.00 C HETATM 215 O88 UNL 1 5.128 7.839 -7.064 1.00 0.00 O HETATM 216 CC0 UNL 1 4.607 7.543 -8.264 1.00 0.00 C HETATM 217 O89 UNL 1 5.571 8.046 -9.223 1.00 0.00 O HETATM 218 CC1 UNL 1 6.789 7.442 -8.861 1.00 0.00 C HETATM 219 CC2 UNL 1 7.933 8.253 -9.417 1.00 0.00 C HETATM 220 O90 UNL 1 9.173 7.669 -9.049 1.00 0.00 O HETATM 221 CC3 UNL 1 6.816 6.074 -9.464 1.00 0.00 C HETATM 222 O91 UNL 1 7.576 6.128 -10.624 1.00 0.00 O HETATM 223 CC4 UNL 1 5.387 5.629 -9.695 1.00 0.00 C HETATM 224 O92 UNL 1 4.971 6.061 -10.925 1.00 0.00 O HETATM 225 CC5 UNL 1 4.483 6.039 -8.549 1.00 0.00 C HETATM 226 O93 UNL 1 4.797 5.341 -7.414 1.00 0.00 O HETATM 227 CC6 UNL 1 4.592 10.748 -7.242 1.00 0.00 C HETATM 228 O94 UNL 1 5.886 11.053 -6.833 1.00 0.00 O HETATM 229 CC7 UNL 1 3.752 12.028 -7.373 1.00 0.00 C HETATM 230 O95 UNL 1 4.451 13.031 -6.714 1.00 0.00 O HETATM 231 CC8 UNL 1 2.352 11.847 -6.863 1.00 0.00 C HETATM 232 O96 UNL 1 1.640 11.065 -7.740 1.00 0.00 O HETATM 233 CC9 UNL 1 0.647 11.034 -2.706 1.00 0.00 C HETATM 234 N4 UNL 1 0.132 12.078 -1.862 1.00 0.00 N HETATM 235 CD0 UNL 1 0.983 12.997 -1.186 1.00 0.00 C HETATM 236 CD1 UNL 1 0.403 14.047 -0.338 1.00 0.00 C HETATM 237 O97 UNL 1 2.223 12.908 -1.318 1.00 0.00 O HETATM 238 CD2 UNL 1 -1.149 8.745 0.478 1.00 0.00 C HETATM 239 N5 UNL 1 -2.238 8.996 -0.391 1.00 0.00 N HETATM 240 CD3 UNL 1 -2.991 10.194 -0.308 1.00 0.00 C HETATM 241 CD4 UNL 1 -4.124 10.481 -1.219 1.00 0.00 C HETATM 242 O98 UNL 1 -2.707 11.067 0.560 1.00 0.00 O HETATM 243 CD5 UNL 1 -3.589 5.059 2.252 1.00 0.00 C HETATM 244 O99 UNL 1 -3.581 4.716 0.933 1.00 0.00 O HETATM 245 CD6 UNL 1 -4.438 5.317 0.070 1.00 0.00 C HETATM 246 OA0 UNL 1 -5.608 4.497 -0.198 1.00 0.00 O HETATM 247 CD7 UNL 1 -6.519 5.157 -0.972 1.00 0.00 C HETATM 248 CD8 UNL 1 -6.997 4.511 -2.233 1.00 0.00 C HETATM 249 OA1 UNL 1 -7.936 5.387 -2.883 1.00 0.00 O HETATM 250 CD9 UNL 1 -6.185 6.576 -1.332 1.00 0.00 C HETATM 251 OA2 UNL 1 -6.502 7.465 -0.347 1.00 0.00 O HETATM 252 CE0 UNL 1 -4.789 6.705 -1.905 1.00 0.00 C HETATM 253 OA3 UNL 1 -4.844 6.492 -3.311 1.00 0.00 O HETATM 254 CE1 UNL 1 -3.956 5.580 -1.305 1.00 0.00 C HETATM 255 N6 UNL 1 -2.565 5.639 -1.554 1.00 0.00 N HETATM 256 CE2 UNL 1 -1.998 5.133 -2.733 1.00 0.00 C HETATM 257 CE3 UNL 1 -0.580 5.136 -3.137 1.00 0.00 C HETATM 258 OA4 UNL 1 -2.793 4.595 -3.586 1.00 0.00 O HETATM 259 CE4 UNL 1 -3.907 -2.593 2.193 1.00 0.00 C HETATM 260 OA5 UNL 1 -5.073 -2.238 1.524 1.00 0.00 O HETATM 261 CE5 UNL 1 -2.344 -2.586 -2.306 1.00 0.00 C HETATM 262 OA6 UNL 1 -3.107 -1.342 -2.416 1.00 0.00 O HETATM 263 CE6 UNL 1 0.269 -2.564 -5.758 1.00 0.00 C HETATM 264 OA7 UNL 1 0.709 -3.478 -4.872 1.00 0.00 O HETATM 265 CE7 UNL 1 3.612 -1.231 -6.469 1.00 0.00 C HETATM 266 CE8 UNL 1 4.329 -0.301 -7.391 1.00 0.00 C HETATM 267 OA8 UNL 1 4.712 -1.057 -8.533 1.00 0.00 O HETATM 268 CE9 UNL 1 3.474 0.821 -7.939 1.00 0.00 C HETATM 269 OA9 UNL 1 2.368 0.341 -8.589 1.00 0.00 O HETATM 270 OB0 UNL 1 4.351 -2.266 -6.100 1.00 0.00 O HETATM 271 OB1 UNL 1 2.609 -3.653 -2.472 1.00 0.00 O HETATM 272 CF0 UNL 1 1.574 -3.686 -1.621 1.00 0.00 C HETATM 273 OB2 UNL 1 1.247 -4.956 -1.212 1.00 0.00 O HETATM 274 CF1 UNL 1 0.105 -5.440 -1.852 1.00 0.00 C HETATM 275 CF2 UNL 1 -0.415 -6.688 -1.256 1.00 0.00 C HETATM 276 OB3 UNL 1 -1.593 -7.121 -1.910 1.00 0.00 O HETATM 277 CF3 UNL 1 -2.270 -8.092 -1.255 1.00 0.00 C HETATM 278 OB4 UNL 1 -3.288 -7.516 -0.453 1.00 0.00 O HETATM 279 P6 UNL 1 -4.735 -8.355 -0.553 1.00 0.00 P HETATM 280 OB5 UNL 1 -5.902 -7.518 -0.991 1.00 0.00 O HETATM 281 OB6 UNL 1 -5.095 -8.843 1.059 1.00 0.00 O HETATM 282 OB7 UNL 1 -4.668 -9.717 -1.556 1.00 0.00 O HETATM 283 CF4 UNL 1 -1.455 -8.926 -0.295 1.00 0.00 C HETATM 284 N7 UNL 1 -1.784 -8.635 1.053 1.00 0.00 N HETATM 285 CF5 UNL 1 -1.816 -9.589 2.143 1.00 0.00 C HETATM 286 OB8 UNL 1 -1.498 -10.786 1.926 1.00 0.00 O HETATM 287 CF6 UNL 1 -2.217 -9.174 3.486 1.00 0.00 C HETATM 288 CF7 UNL 1 -1.795 -10.052 4.620 1.00 0.00 C HETATM 289 OB9 UNL 1 -2.332 -11.325 4.366 1.00 0.00 O HETATM 290 CF8 UNL 1 -2.628 -9.557 5.826 1.00 0.00 C HETATM 291 CF9 UNL 1 -2.314 -10.287 7.095 1.00 0.00 C HETATM 292 CG0 UNL 1 -0.867 -9.973 7.441 1.00 0.00 C HETATM 293 CG1 UNL 1 -0.414 -10.642 8.726 1.00 0.00 C HETATM 294 CG2 UNL 1 1.000 -10.178 9.055 1.00 0.00 C HETATM 295 CG3 UNL 1 1.547 -10.780 10.315 1.00 0.00 C HETATM 296 CG4 UNL 1 2.925 -10.160 10.532 1.00 0.00 C HETATM 297 CG5 UNL 1 3.623 -10.683 11.755 1.00 0.00 C HETATM 298 CG6 UNL 1 4.942 -9.971 11.951 1.00 0.00 C HETATM 299 CG7 UNL 1 5.898 -10.128 10.806 1.00 0.00 C HETATM 300 CG8 UNL 1 7.178 -9.349 11.138 1.00 0.00 C HETATM 301 CG9 UNL 1 -0.007 -9.040 -0.657 1.00 0.00 C HETATM 302 OC0 UNL 1 0.224 -10.231 -1.411 1.00 0.00 O HETATM 303 CH0 UNL 1 1.072 -11.244 -1.046 1.00 0.00 C HETATM 304 OC1 UNL 1 1.719 -11.118 0.028 1.00 0.00 O HETATM 305 CH1 UNL 1 1.220 -12.472 -1.905 1.00 0.00 C HETATM 306 CH2 UNL 1 0.341 -12.281 -3.121 1.00 0.00 C HETATM 307 OC2 UNL 1 0.441 -13.473 -3.901 1.00 0.00 O HETATM 308 CH3 UNL 1 1.024 -11.251 -4.025 1.00 0.00 C HETATM 309 CH4 UNL 1 0.231 -10.976 -5.266 1.00 0.00 C HETATM 310 CH5 UNL 1 -1.083 -10.327 -4.885 1.00 0.00 C HETATM 311 CH6 UNL 1 -1.863 -10.146 -6.183 1.00 0.00 C HETATM 312 CH7 UNL 1 -3.171 -9.425 -5.974 1.00 0.00 C HETATM 313 CH8 UNL 1 -3.928 -9.381 -7.269 1.00 0.00 C HETATM 314 CH9 UNL 1 -3.183 -8.733 -8.405 1.00 0.00 C HETATM 315 CI0 UNL 1 -4.034 -8.738 -9.675 1.00 0.00 C HETATM 316 CI1 UNL 1 -3.224 -8.130 -10.775 1.00 0.00 C HETATM 317 CI2 UNL 1 -3.973 -8.089 -12.089 1.00 0.00 C HETATM 318 CI3 UNL 1 -4.398 -9.447 -12.571 1.00 0.00 C HETATM 319 CI4 UNL 1 0.536 -7.847 -1.423 1.00 0.00 C HETATM 320 OC3 UNL 1 1.852 -7.561 -1.194 1.00 0.00 O HETATM 321 CI5 UNL 1 1.598 -2.683 -0.517 1.00 0.00 C HETATM 322 N8 UNL 1 1.314 -1.352 -1.023 1.00 0.00 N HETATM 323 CI6 UNL 1 0.465 -0.379 -0.432 1.00 0.00 C HETATM 324 OC4 UNL 1 -0.095 -0.682 0.631 1.00 0.00 O HETATM 325 CI7 UNL 1 0.329 0.897 -1.123 1.00 0.00 C HETATM 326 CI8 UNL 1 -0.246 2.041 -0.272 1.00 0.00 C HETATM 327 CI9 UNL 1 -1.606 1.849 0.217 1.00 0.00 C HETATM 328 CJ0 UNL 1 -2.661 1.707 -0.904 1.00 0.00 C HETATM 329 CJ1 UNL 1 -3.986 1.411 -0.296 1.00 0.00 C HETATM 330 CJ2 UNL 1 -5.148 1.188 -1.212 1.00 0.00 C HETATM 331 CJ3 UNL 1 -6.378 0.811 -0.434 1.00 0.00 C HETATM 332 CJ4 UNL 1 -7.026 1.777 0.437 1.00 0.00 C HETATM 333 CJ5 UNL 1 -8.228 1.091 1.148 1.00 0.00 C HETATM 334 CJ6 UNL 1 -8.979 2.178 1.918 1.00 0.00 C HETATM 335 CJ7 UNL 1 -8.152 2.895 2.932 1.00 0.00 C HETATM 336 CJ8 UNL 1 -9.063 3.961 3.571 1.00 0.00 C HETATM 337 CJ9 UNL 1 -8.323 4.731 4.628 1.00 0.00 C HETATM 338 OC5 UNL 1 0.751 2.291 0.751 1.00 0.00 O HETATM 339 CK0 UNL 1 1.675 3.287 0.673 1.00 0.00 C HETATM 340 OC6 UNL 1 1.590 4.017 -0.396 1.00 0.00 O HETATM 341 CK1 UNL 1 2.738 3.612 1.647 1.00 0.00 C HETATM 342 CK2 UNL 1 3.734 2.455 1.722 1.00 0.00 C HETATM 343 CK3 UNL 1 4.848 2.755 2.671 1.00 0.00 C HETATM 344 CK4 UNL 1 5.767 1.624 2.838 1.00 0.00 C HETATM 345 CK5 UNL 1 6.516 1.089 1.660 1.00 0.00 C HETATM 346 CK6 UNL 1 7.299 -0.121 2.224 1.00 0.00 C HETATM 347 CK7 UNL 1 8.167 -0.785 1.214 1.00 0.00 C HETATM 348 CK8 UNL 1 8.860 -1.974 1.901 1.00 0.00 C HETATM 349 CK9 UNL 1 9.783 -2.676 0.949 1.00 0.00 C HETATM 350 CL0 UNL 1 10.471 -3.869 1.566 1.00 0.00 C HETATM 351 CL1 UNL 1 9.514 -4.955 2.011 1.00 0.00 C HETATM 352 H1 UNL 1 -5.602 -1.881 10.650 1.00 0.00 H HETATM 353 H2 UNL 1 -5.447 -2.335 8.897 1.00 0.00 H HETATM 354 H3 UNL 1 -6.799 -1.332 9.458 1.00 0.00 H HETATM 355 H4 UNL 1 -7.184 -3.525 11.066 1.00 0.00 H HETATM 356 H5 UNL 1 -8.073 -3.162 9.580 1.00 0.00 H HETATM 357 H6 UNL 1 -7.449 -5.436 9.391 1.00 0.00 H HETATM 358 H7 UNL 1 -6.526 -4.472 8.209 1.00 0.00 H HETATM 359 H8 UNL 1 -5.228 -6.273 9.255 1.00 0.00 H HETATM 360 H9 UNL 1 -5.429 -5.567 10.856 1.00 0.00 H HETATM 361 H10 UNL 1 -4.095 -3.589 10.304 1.00 0.00 H HETATM 362 H11 UNL 1 -3.968 -4.143 8.548 1.00 0.00 H HETATM 363 H12 UNL 1 -2.973 -5.633 11.074 1.00 0.00 H HETATM 364 H13 UNL 1 -2.808 -6.128 9.367 1.00 0.00 H HETATM 365 H14 UNL 1 -1.732 -3.561 10.616 1.00 0.00 H HETATM 366 H15 UNL 1 -1.576 -4.056 8.825 1.00 0.00 H HETATM 367 H16 UNL 1 -0.402 -6.103 9.661 1.00 0.00 H HETATM 368 H17 UNL 1 -0.538 -5.474 11.350 1.00 0.00 H HETATM 369 H18 UNL 1 0.895 -4.121 9.011 1.00 0.00 H HETATM 370 H19 UNL 1 0.801 -3.424 10.676 1.00 0.00 H HETATM 371 H20 UNL 1 1.942 -5.399 11.559 1.00 0.00 H HETATM 372 H21 UNL 1 2.077 -6.202 9.991 1.00 0.00 H HETATM 373 H22 UNL 1 4.161 -5.250 10.361 1.00 0.00 H HETATM 374 H23 UNL 1 3.413 -3.653 10.901 1.00 0.00 H HETATM 375 H24 UNL 1 3.532 -5.042 8.202 1.00 0.00 H HETATM 376 H25 UNL 1 2.623 -3.475 8.385 1.00 0.00 H HETATM 377 H26 UNL 1 5.612 -4.012 8.671 1.00 0.00 H HETATM 378 H27 UNL 1 4.836 -2.480 9.143 1.00 0.00 H HETATM 379 H28 UNL 1 4.956 -1.858 4.790 1.00 0.00 H HETATM 380 H29 UNL 1 2.187 -0.551 5.370 1.00 0.00 H HETATM 381 H30 UNL 1 3.107 -0.028 3.978 1.00 0.00 H HETATM 382 H31 UNL 1 5.009 0.694 5.556 1.00 0.00 H HETATM 383 H32 UNL 1 3.525 1.615 5.516 1.00 0.00 H HETATM 384 H33 UNL 1 4.290 1.482 7.737 1.00 0.00 H HETATM 385 H34 UNL 1 4.391 -0.322 7.717 1.00 0.00 H HETATM 386 H35 UNL 1 1.860 -0.277 7.363 1.00 0.00 H HETATM 387 H36 UNL 1 1.970 1.498 7.480 1.00 0.00 H HETATM 388 H37 UNL 1 3.039 -0.429 9.691 1.00 0.00 H HETATM 389 H38 UNL 1 3.020 1.365 9.704 1.00 0.00 H HETATM 390 H39 UNL 1 0.432 -0.270 9.480 1.00 0.00 H HETATM 391 H40 UNL 1 1.118 0.341 10.996 1.00 0.00 H HETATM 392 H41 UNL 1 1.007 2.674 10.153 1.00 0.00 H HETATM 393 H42 UNL 1 0.388 2.069 8.576 1.00 0.00 H HETATM 394 H43 UNL 1 -0.807 1.583 11.356 1.00 0.00 H HETATM 395 H44 UNL 1 -1.525 0.951 9.847 1.00 0.00 H HETATM 396 H45 UNL 1 -1.732 3.341 8.975 1.00 0.00 H HETATM 397 H46 UNL 1 -2.706 3.023 10.455 1.00 0.00 H HETATM 398 H47 UNL 1 0.088 4.408 10.343 1.00 0.00 H HETATM 399 H48 UNL 1 -0.819 3.944 11.818 1.00 0.00 H HETATM 400 H49 UNL 1 -1.053 6.347 10.875 1.00 0.00 H HETATM 401 H50 UNL 1 -1.957 5.533 9.491 1.00 0.00 H HETATM 402 H51 UNL 1 -2.607 5.395 11.167 1.00 0.00 H HETATM 403 H52 UNL 1 3.635 -3.803 4.224 1.00 0.00 H HETATM 404 H53 UNL 1 2.136 -2.864 4.303 1.00 0.00 H HETATM 405 H54 UNL 1 3.367 -1.673 0.273 1.00 0.00 H HETATM 406 H55 UNL 1 3.538 -4.570 -0.473 1.00 0.00 H HETATM 407 H56 UNL 1 6.531 -6.555 -0.706 1.00 0.00 H HETATM 408 H57 UNL 1 6.624 -5.690 2.344 1.00 0.00 H HETATM 409 H58 UNL 1 3.872 -2.026 -2.088 1.00 0.00 H HETATM 410 H59 UNL 1 5.857 -3.298 -2.506 1.00 0.00 H HETATM 411 H60 UNL 1 4.865 -4.804 -2.866 1.00 0.00 H HETATM 412 H61 UNL 1 7.054 -1.439 -6.983 1.00 0.00 H HETATM 413 H62 UNL 1 5.447 -0.900 -3.249 1.00 0.00 H HETATM 414 H63 UNL 1 6.010 -0.439 -4.856 1.00 0.00 H HETATM 415 H64 UNL 1 3.686 0.360 -3.431 1.00 0.00 H HETATM 416 H65 UNL 1 1.948 2.885 -4.111 1.00 0.00 H HETATM 417 H66 UNL 1 4.729 4.257 -4.948 1.00 0.00 H HETATM 418 H67 UNL 1 5.911 3.212 -5.784 1.00 0.00 H HETATM 419 H68 UNL 1 7.065 5.052 -4.620 1.00 0.00 H HETATM 420 H69 UNL 1 7.835 6.379 0.800 1.00 0.00 H HETATM 421 H70 UNL 1 6.500 6.918 -4.077 1.00 0.00 H HETATM 422 H71 UNL 1 5.342 6.944 -2.723 1.00 0.00 H HETATM 423 H72 UNL 1 6.841 8.995 -3.268 1.00 0.00 H HETATM 424 H73 UNL 1 7.525 11.455 -2.011 1.00 0.00 H HETATM 425 H74 UNL 1 6.682 9.620 0.950 1.00 0.00 H HETATM 426 H75 UNL 1 7.425 11.127 0.353 1.00 0.00 H HETATM 427 H76 UNL 1 7.057 11.263 2.781 1.00 0.00 H HETATM 428 H77 UNL 1 5.980 12.470 1.992 1.00 0.00 H HETATM 429 H78 UNL 1 5.039 10.668 3.710 1.00 0.00 H HETATM 430 H79 UNL 1 4.141 11.351 2.403 1.00 0.00 H HETATM 431 H80 UNL 1 8.971 8.258 -1.362 1.00 0.00 H HETATM 432 H81 UNL 1 8.670 9.224 -4.000 1.00 0.00 H HETATM 433 H82 UNL 1 8.973 6.857 -4.074 1.00 0.00 H HETATM 434 H83 UNL 1 10.609 6.414 -1.542 1.00 0.00 H HETATM 435 H84 UNL 1 11.195 4.751 -2.648 1.00 0.00 H HETATM 436 H85 UNL 1 12.446 7.423 -2.739 1.00 0.00 H HETATM 437 H86 UNL 1 11.247 8.627 -2.286 1.00 0.00 H HETATM 438 H87 UNL 1 11.644 9.072 -4.356 1.00 0.00 H HETATM 439 H88 UNL 1 8.619 3.533 -3.469 1.00 0.00 H HETATM 440 H89 UNL 1 9.140 3.605 -5.530 1.00 0.00 H HETATM 441 H90 UNL 1 7.366 1.212 -4.618 1.00 0.00 H HETATM 442 H91 UNL 1 9.325 1.392 -3.107 1.00 0.00 H HETATM 443 H92 UNL 1 8.822 2.784 -1.542 1.00 0.00 H HETATM 444 H93 UNL 1 8.037 -0.774 -3.414 1.00 0.00 H HETATM 445 H94 UNL 1 7.210 -0.374 -1.837 1.00 0.00 H HETATM 446 H95 UNL 1 9.838 0.116 -1.496 1.00 0.00 H HETATM 447 H96 UNL 1 2.434 0.354 -5.977 1.00 0.00 H HETATM 448 H97 UNL 1 1.017 -0.670 -6.458 1.00 0.00 H HETATM 449 H98 UNL 1 -0.257 0.232 -6.945 1.00 0.00 H HETATM 450 H99 UNL 1 -1.336 1.934 -5.854 1.00 0.00 H HETATM 451 HA0 UNL 1 -2.207 0.901 -7.996 1.00 0.00 H HETATM 452 HA1 UNL 1 -2.525 0.868 -3.920 1.00 0.00 H HETATM 453 HA2 UNL 1 -3.492 1.929 -4.956 1.00 0.00 H HETATM 454 HA3 UNL 1 -4.714 0.120 -4.564 1.00 0.00 H HETATM 455 HA4 UNL 1 -2.748 -1.365 -6.634 1.00 0.00 H HETATM 456 HA5 UNL 1 -4.460 -2.291 -8.042 1.00 0.00 H HETATM 457 HA6 UNL 1 -0.621 -5.337 -8.102 1.00 0.00 H HETATM 458 HA7 UNL 1 1.521 -4.468 -9.590 1.00 0.00 H HETATM 459 HA8 UNL 1 1.155 -4.251 -11.324 1.00 0.00 H HETATM 460 HA9 UNL 1 2.358 -2.240 -9.352 1.00 0.00 H HETATM 461 HB0 UNL 1 1.969 -1.802 -11.019 1.00 0.00 H HETATM 462 HB1 UNL 1 4.158 -2.642 -11.238 1.00 0.00 H HETATM 463 HB2 UNL 1 3.477 -4.231 -10.981 1.00 0.00 H HETATM 464 HB3 UNL 1 -1.515 -3.561 -6.182 1.00 0.00 H HETATM 465 HB4 UNL 1 -2.238 -4.164 -3.885 1.00 0.00 H HETATM 466 HB5 UNL 1 -3.556 -4.866 -3.154 1.00 0.00 H HETATM 467 HB6 UNL 1 -5.855 -5.454 -2.764 1.00 0.00 H HETATM 468 HB7 UNL 1 -6.586 -3.151 -4.313 1.00 0.00 H HETATM 469 HB8 UNL 1 -5.519 -4.743 -5.691 1.00 0.00 H HETATM 470 HB9 UNL 1 -4.533 -5.978 -4.915 1.00 0.00 H HETATM 471 HC0 UNL 1 -7.987 -5.120 -4.877 1.00 0.00 H HETATM 472 HC1 UNL 1 -8.305 -7.757 -7.750 1.00 0.00 H HETATM 473 HC2 UNL 1 -10.651 -8.577 -7.471 1.00 0.00 H HETATM 474 HC3 UNL 1 -11.569 -7.931 -5.695 1.00 0.00 H HETATM 475 HC4 UNL 1 -9.921 -7.036 -9.287 1.00 0.00 H HETATM 476 HC5 UNL 1 -10.395 -5.643 -8.284 1.00 0.00 H HETATM 477 HC6 UNL 1 -12.318 -7.671 -8.437 1.00 0.00 H HETATM 478 HC7 UNL 1 -9.467 -9.425 -6.052 1.00 0.00 H HETATM 479 HC8 UNL 1 -6.386 -11.741 -5.597 1.00 0.00 H HETATM 480 HC9 UNL 1 -7.035 -11.284 -9.008 1.00 0.00 H HETATM 481 HD0 UNL 1 -7.555 -9.013 -4.091 1.00 0.00 H HETATM 482 HD1 UNL 1 -9.446 -10.065 -3.717 1.00 0.00 H HETATM 483 HD2 UNL 1 -7.713 -6.962 -3.213 1.00 0.00 H HETATM 484 HD3 UNL 1 -9.921 -7.094 -2.844 1.00 0.00 H HETATM 485 HD4 UNL 1 -4.975 -2.631 -1.719 1.00 0.00 H HETATM 486 HD5 UNL 1 -6.066 -4.285 -0.808 1.00 0.00 H HETATM 487 HD6 UNL 1 -2.645 -4.352 -1.083 1.00 0.00 H HETATM 488 HD7 UNL 1 -3.156 -4.306 0.982 1.00 0.00 H HETATM 489 HD8 UNL 1 -0.327 -3.125 2.961 1.00 0.00 H HETATM 490 HD9 UNL 1 -2.822 -4.780 3.011 1.00 0.00 H HETATM 491 HE0 UNL 1 -2.157 -4.337 4.583 1.00 0.00 H HETATM 492 HE1 UNL 1 0.339 -4.731 4.486 1.00 0.00 H HETATM 493 HE2 UNL 1 0.884 -8.235 5.926 1.00 0.00 H HETATM 494 HE3 UNL 1 2.280 -5.558 5.924 1.00 0.00 H HETATM 495 HE4 UNL 1 2.888 -7.160 6.678 1.00 0.00 H HETATM 496 HE5 UNL 1 0.832 -7.127 7.840 1.00 0.00 H HETATM 497 HE6 UNL 1 2.160 -8.957 4.265 1.00 0.00 H HETATM 498 HE7 UNL 1 3.920 -7.944 3.694 1.00 0.00 H HETATM 499 HE8 UNL 1 0.516 -7.934 2.800 1.00 0.00 H HETATM 500 HE9 UNL 1 2.749 -8.647 1.916 1.00 0.00 H HETATM 501 HF0 UNL 1 2.217 -5.537 3.235 1.00 0.00 H HETATM 502 HF1 UNL 1 1.234 -6.245 1.091 1.00 0.00 H HETATM 503 HF2 UNL 1 -2.361 -2.285 4.535 1.00 0.00 H HETATM 504 HF3 UNL 1 -0.118 -1.452 3.668 1.00 0.00 H HETATM 505 HF4 UNL 1 -2.861 -0.893 1.861 1.00 0.00 H HETATM 506 HF5 UNL 1 -4.772 0.957 2.282 1.00 0.00 H HETATM 507 HF6 UNL 1 -5.879 -0.869 5.526 1.00 0.00 H HETATM 508 HF7 UNL 1 -6.412 2.098 6.107 1.00 0.00 H HETATM 509 HF8 UNL 1 -6.403 0.742 7.254 1.00 0.00 H HETATM 510 HF9 UNL 1 -8.443 1.385 6.258 1.00 0.00 H HETATM 511 HG0 UNL 1 -3.637 -0.608 5.833 1.00 0.00 H HETATM 512 HG1 UNL 1 -3.396 0.540 7.559 1.00 0.00 H HETATM 513 HG2 UNL 1 -2.353 0.954 4.990 1.00 0.00 H HETATM 514 HG3 UNL 1 -4.082 2.469 6.628 1.00 0.00 H HETATM 515 HG4 UNL 1 -4.866 2.448 4.316 1.00 0.00 H HETATM 516 HG5 UNL 1 -4.583 4.043 3.906 1.00 0.00 H HETATM 517 HG6 UNL 1 -2.119 5.885 5.559 1.00 0.00 H HETATM 518 HG7 UNL 1 -5.115 5.280 5.420 1.00 0.00 H HETATM 519 HG8 UNL 1 -4.042 4.919 6.779 1.00 0.00 H HETATM 520 HG9 UNL 1 -3.447 7.249 6.455 1.00 0.00 H HETATM 521 HH0 UNL 1 -4.292 6.802 3.714 1.00 0.00 H HETATM 522 HH1 UNL 1 -3.399 8.592 4.385 1.00 0.00 H HETATM 523 HH2 UNL 1 -1.615 5.685 2.785 1.00 0.00 H HETATM 524 HH3 UNL 1 -0.625 6.781 1.394 1.00 0.00 H HETATM 525 HH4 UNL 1 1.441 7.733 2.764 1.00 0.00 H HETATM 526 HH5 UNL 1 2.588 9.553 1.837 1.00 0.00 H HETATM 527 HH6 UNL 1 1.196 10.298 1.113 1.00 0.00 H HETATM 528 HH7 UNL 1 -0.528 10.525 3.306 1.00 0.00 H HETATM 529 HH8 UNL 1 -1.683 11.746 3.142 1.00 0.00 H HETATM 530 HH9 UNL 1 -1.169 14.791 3.095 1.00 0.00 H HETATM 531 HI0 UNL 1 -1.633 13.645 1.716 1.00 0.00 H HETATM 532 HI1 UNL 1 -3.475 14.532 2.492 1.00 0.00 H HETATM 533 HI2 UNL 1 -1.211 13.684 5.474 1.00 0.00 H HETATM 534 HI3 UNL 1 -3.291 12.060 4.391 1.00 0.00 H HETATM 535 HI4 UNL 1 -1.745 10.740 5.786 1.00 0.00 H HETATM 536 HI5 UNL 1 -0.633 12.882 7.187 1.00 0.00 H HETATM 537 HI6 UNL 1 1.203 11.444 5.693 1.00 0.00 H HETATM 538 HI7 UNL 1 -0.502 8.955 5.360 1.00 0.00 H HETATM 539 HI8 UNL 1 0.231 7.074 6.518 1.00 0.00 H HETATM 540 HI9 UNL 1 2.016 7.004 6.474 1.00 0.00 H HETATM 541 HJ0 UNL 1 1.170 7.433 7.991 1.00 0.00 H HETATM 542 HJ1 UNL 1 1.055 6.671 0.815 1.00 0.00 H HETATM 543 HJ2 UNL 1 2.350 8.979 -0.117 1.00 0.00 H HETATM 544 HJ3 UNL 1 -0.367 7.597 -0.997 1.00 0.00 H HETATM 545 HJ4 UNL 1 -0.833 9.473 -2.340 1.00 0.00 H HETATM 546 HJ5 UNL 1 -1.274 8.264 -3.776 1.00 0.00 H HETATM 547 HJ6 UNL 1 0.164 7.137 -5.465 1.00 0.00 H HETATM 548 HJ7 UNL 1 0.687 8.798 -6.050 1.00 0.00 H HETATM 549 HJ8 UNL 1 -1.029 8.358 -7.303 1.00 0.00 H HETATM 550 HJ9 UNL 1 -1.773 10.431 -3.811 1.00 0.00 H HETATM 551 HK0 UNL 1 -1.748 11.177 -5.997 1.00 0.00 H HETATM 552 HK1 UNL 1 -0.160 12.267 -4.088 1.00 0.00 H HETATM 553 HK2 UNL 1 2.635 12.338 -4.882 1.00 0.00 H HETATM 554 HK3 UNL 1 2.902 9.543 -6.920 1.00 0.00 H HETATM 555 HK4 UNL 1 3.802 7.784 -5.576 1.00 0.00 H HETATM 556 HK5 UNL 1 5.279 8.693 -5.268 1.00 0.00 H HETATM 557 HK6 UNL 1 3.639 7.970 -8.546 1.00 0.00 H HETATM 558 HK7 UNL 1 6.862 7.390 -7.734 1.00 0.00 H HETATM 559 HK8 UNL 1 7.896 8.335 -10.503 1.00 0.00 H HETATM 560 HK9 UNL 1 7.911 9.222 -8.869 1.00 0.00 H HETATM 561 HL0 UNL 1 9.071 7.146 -8.209 1.00 0.00 H HETATM 562 HL1 UNL 1 7.321 5.397 -8.720 1.00 0.00 H HETATM 563 HL2 UNL 1 8.489 5.759 -10.497 1.00 0.00 H HETATM 564 HL3 UNL 1 5.403 4.506 -9.701 1.00 0.00 H HETATM 565 HL4 UNL 1 5.735 6.472 -11.399 1.00 0.00 H HETATM 566 HL5 UNL 1 3.454 5.819 -8.847 1.00 0.00 H HETATM 567 HL6 UNL 1 4.915 4.364 -7.596 1.00 0.00 H HETATM 568 HL7 UNL 1 4.650 10.325 -8.257 1.00 0.00 H HETATM 569 HL8 UNL 1 6.411 11.318 -7.631 1.00 0.00 H HETATM 570 HL9 UNL 1 3.767 12.343 -8.461 1.00 0.00 H HETATM 571 HM0 UNL 1 4.788 12.668 -5.867 1.00 0.00 H HETATM 572 HM1 UNL 1 1.936 12.923 -6.884 1.00 0.00 H HETATM 573 HM2 UNL 1 1.105 11.572 -8.399 1.00 0.00 H HETATM 574 HM3 UNL 1 1.758 11.119 -2.668 1.00 0.00 H HETATM 575 HM4 UNL 1 -0.904 12.165 -1.743 1.00 0.00 H HETATM 576 HM5 UNL 1 -0.665 14.164 -0.605 1.00 0.00 H HETATM 577 HM6 UNL 1 0.928 15.010 -0.591 1.00 0.00 H HETATM 578 HM7 UNL 1 0.519 13.792 0.730 1.00 0.00 H HETATM 579 HM8 UNL 1 -0.975 9.710 1.013 1.00 0.00 H HETATM 580 HM9 UNL 1 -2.468 8.311 -1.106 1.00 0.00 H HETATM 581 HN0 UNL 1 -3.916 10.223 -2.271 1.00 0.00 H HETATM 582 HN1 UNL 1 -4.301 11.588 -1.211 1.00 0.00 H HETATM 583 HN2 UNL 1 -5.008 9.956 -0.811 1.00 0.00 H HETATM 584 HN3 UNL 1 -4.568 5.694 2.313 1.00 0.00 H HETATM 585 HN4 UNL 1 -4.930 6.167 0.596 1.00 0.00 H HETATM 586 HN5 UNL 1 -7.461 5.228 -0.326 1.00 0.00 H HETATM 587 HN6 UNL 1 -6.266 4.303 -3.005 1.00 0.00 H HETATM 588 HN7 UNL 1 -7.589 3.589 -2.108 1.00 0.00 H HETATM 589 HN8 UNL 1 -8.203 4.884 -3.704 1.00 0.00 H HETATM 590 HN9 UNL 1 -6.869 6.855 -2.201 1.00 0.00 H HETATM 591 HO0 UNL 1 -7.458 7.652 -0.339 1.00 0.00 H HETATM 592 HO1 UNL 1 -4.408 7.697 -1.784 1.00 0.00 H HETATM 593 HO2 UNL 1 -5.186 7.325 -3.719 1.00 0.00 H HETATM 594 HO3 UNL 1 -4.298 4.696 -1.988 1.00 0.00 H HETATM 595 HO4 UNL 1 -1.951 6.043 -0.832 1.00 0.00 H HETATM 596 HO5 UNL 1 -0.488 5.215 -4.277 1.00 0.00 H HETATM 597 HO6 UNL 1 -0.065 5.980 -2.677 1.00 0.00 H HETATM 598 HO7 UNL 1 -0.039 4.217 -2.891 1.00 0.00 H HETATM 599 HO8 UNL 1 -4.176 -3.252 2.989 1.00 0.00 H HETATM 600 HO9 UNL 1 -5.798 -2.884 1.754 1.00 0.00 H HETATM 601 HP0 UNL 1 -1.312 -2.231 -2.000 1.00 0.00 H HETATM 602 HP1 UNL 1 -3.904 -1.514 -2.931 1.00 0.00 H HETATM 603 HP2 UNL 1 0.612 -2.845 -6.777 1.00 0.00 H HETATM 604 HP3 UNL 1 0.238 -4.353 -5.003 1.00 0.00 H HETATM 605 HP4 UNL 1 2.696 -1.584 -7.038 1.00 0.00 H HETATM 606 HP5 UNL 1 5.268 0.110 -7.002 1.00 0.00 H HETATM 607 HP6 UNL 1 5.165 -0.399 -9.138 1.00 0.00 H HETATM 608 HP7 UNL 1 4.128 1.281 -8.752 1.00 0.00 H HETATM 609 HP8 UNL 1 3.306 1.641 -7.244 1.00 0.00 H HETATM 610 HP9 UNL 1 1.874 1.040 -9.099 1.00 0.00 H HETATM 611 HQ0 UNL 1 0.672 -3.389 -2.281 1.00 0.00 H HETATM 612 HQ1 UNL 1 -0.627 -4.692 -2.060 1.00 0.00 H HETATM 613 HQ2 UNL 1 0.514 -5.713 -2.899 1.00 0.00 H HETATM 614 HQ3 UNL 1 -0.734 -6.561 -0.193 1.00 0.00 H HETATM 615 HQ4 UNL 1 -2.824 -8.743 -1.960 1.00 0.00 H HETATM 616 HQ5 UNL 1 -5.977 -8.576 1.343 1.00 0.00 H HETATM 617 HQ6 UNL 1 -4.732 -10.520 -0.955 1.00 0.00 H HETATM 618 HQ7 UNL 1 -1.818 -10.007 -0.444 1.00 0.00 H HETATM 619 HQ8 UNL 1 -2.057 -7.654 1.345 1.00 0.00 H HETATM 620 HQ9 UNL 1 -1.765 -8.180 3.663 1.00 0.00 H HETATM 621 HR0 UNL 1 -3.329 -9.023 3.481 1.00 0.00 H HETATM 622 HR1 UNL 1 -0.737 -10.000 4.759 1.00 0.00 H HETATM 623 HR2 UNL 1 -2.183 -11.901 5.123 1.00 0.00 H HETATM 624 HR3 UNL 1 -2.434 -8.450 5.962 1.00 0.00 H HETATM 625 HR4 UNL 1 -3.685 -9.639 5.539 1.00 0.00 H HETATM 626 HR5 UNL 1 -2.493 -11.375 7.035 1.00 0.00 H HETATM 627 HR6 UNL 1 -2.904 -9.814 7.932 1.00 0.00 H HETATM 628 HR7 UNL 1 -0.824 -8.862 7.524 1.00 0.00 H HETATM 629 HR8 UNL 1 -0.247 -10.394 6.649 1.00 0.00 H HETATM 630 HR9 UNL 1 -1.068 -10.218 9.534 1.00 0.00 H HETATM 631 HS0 UNL 1 -0.490 -11.725 8.682 1.00 0.00 H HETATM 632 HS1 UNL 1 1.707 -10.320 8.209 1.00 0.00 H HETATM 633 HS2 UNL 1 0.933 -9.070 9.238 1.00 0.00 H HETATM 634 HS3 UNL 1 0.890 -10.695 11.176 1.00 0.00 H HETATM 635 HS4 UNL 1 1.743 -11.863 10.098 1.00 0.00 H HETATM 636 HS5 UNL 1 3.526 -10.477 9.655 1.00 0.00 H HETATM 637 HS6 UNL 1 2.891 -9.058 10.627 1.00 0.00 H HETATM 638 HS7 UNL 1 2.967 -10.566 12.633 1.00 0.00 H HETATM 639 HS8 UNL 1 3.834 -11.774 11.666 1.00 0.00 H HETATM 640 HS9 UNL 1 4.805 -8.897 12.205 1.00 0.00 H HETATM 641 HT0 UNL 1 5.439 -10.428 12.855 1.00 0.00 H HETATM 642 HT1 UNL 1 6.190 -11.168 10.634 1.00 0.00 H HETATM 643 HT2 UNL 1 5.486 -9.635 9.893 1.00 0.00 H HETATM 644 HT3 UNL 1 7.917 -9.374 10.339 1.00 0.00 H HETATM 645 HT4 UNL 1 6.932 -8.272 11.329 1.00 0.00 H HETATM 646 HT5 UNL 1 7.658 -9.737 12.047 1.00 0.00 H HETATM 647 HT6 UNL 1 0.586 -9.138 0.258 1.00 0.00 H HETATM 648 HT7 UNL 1 2.249 -12.721 -2.135 1.00 0.00 H HETATM 649 HT8 UNL 1 0.783 -13.352 -1.341 1.00 0.00 H HETATM 650 HT9 UNL 1 -0.684 -12.073 -2.882 1.00 0.00 H HETATM 651 HU0 UNL 1 1.343 -13.870 -3.698 1.00 0.00 H HETATM 652 HU1 UNL 1 1.254 -10.338 -3.454 1.00 0.00 H HETATM 653 HU2 UNL 1 2.004 -11.679 -4.345 1.00 0.00 H HETATM 654 HU3 UNL 1 0.774 -10.276 -5.943 1.00 0.00 H HETATM 655 HU4 UNL 1 0.063 -11.900 -5.851 1.00 0.00 H HETATM 656 HU5 UNL 1 -1.653 -11.015 -4.252 1.00 0.00 H HETATM 657 HU6 UNL 1 -0.954 -9.328 -4.443 1.00 0.00 H HETATM 658 HU7 UNL 1 -1.242 -9.612 -6.931 1.00 0.00 H HETATM 659 HU8 UNL 1 -2.110 -11.136 -6.613 1.00 0.00 H HETATM 660 HU9 UNL 1 -3.814 -10.024 -5.260 1.00 0.00 H HETATM 661 HV0 UNL 1 -3.012 -8.413 -5.521 1.00 0.00 H HETATM 662 HV1 UNL 1 -4.123 -10.447 -7.557 1.00 0.00 H HETATM 663 HV2 UNL 1 -4.937 -8.905 -7.126 1.00 0.00 H HETATM 664 HV3 UNL 1 -2.241 -9.237 -8.587 1.00 0.00 H HETATM 665 HV4 UNL 1 -2.988 -7.680 -8.143 1.00 0.00 H HETATM 666 HV5 UNL 1 -4.967 -8.214 -9.462 1.00 0.00 H HETATM 667 HV6 UNL 1 -4.306 -9.774 -9.968 1.00 0.00 H HETATM 668 HV7 UNL 1 -2.811 -7.131 -10.554 1.00 0.00 H HETATM 669 HV8 UNL 1 -2.327 -8.807 -10.913 1.00 0.00 H HETATM 670 HV9 UNL 1 -3.260 -7.690 -12.873 1.00 0.00 H HETATM 671 HW0 UNL 1 -4.843 -7.432 -12.068 1.00 0.00 H HETATM 672 HW1 UNL 1 -4.926 -9.268 -13.560 1.00 0.00 H HETATM 673 HW2 UNL 1 -3.484 -10.036 -12.855 1.00 0.00 H HETATM 674 HW3 UNL 1 -5.069 -9.978 -11.879 1.00 0.00 H HETATM 675 HW4 UNL 1 0.440 -8.132 -2.520 1.00 0.00 H HETATM 676 HW5 UNL 1 2.472 -8.061 -1.811 1.00 0.00 H HETATM 677 HW6 UNL 1 0.845 -2.928 0.230 1.00 0.00 H HETATM 678 HW7 UNL 1 1.777 -1.068 -1.943 1.00 0.00 H HETATM 679 HW8 UNL 1 1.295 1.302 -1.497 1.00 0.00 H HETATM 680 HW9 UNL 1 -0.350 0.790 -1.967 1.00 0.00 H HETATM 681 HX0 UNL 1 -0.156 2.913 -0.955 1.00 0.00 H HETATM 682 HX1 UNL 1 -1.686 0.896 0.751 1.00 0.00 H HETATM 683 HX2 UNL 1 -1.921 2.694 0.896 1.00 0.00 H HETATM 684 HX3 UNL 1 -2.617 2.695 -1.407 1.00 0.00 H HETATM 685 HX4 UNL 1 -2.315 0.917 -1.537 1.00 0.00 H HETATM 686 HX5 UNL 1 -4.330 2.170 0.420 1.00 0.00 H HETATM 687 HX6 UNL 1 -3.863 0.455 0.268 1.00 0.00 H HETATM 688 HX7 UNL 1 -4.941 0.367 -1.877 1.00 0.00 H HETATM 689 HX8 UNL 1 -5.344 2.109 -1.837 1.00 0.00 H HETATM 690 HX9 UNL 1 -7.181 0.409 -1.142 1.00 0.00 H HETATM 691 HY0 UNL 1 -6.168 -0.120 0.190 1.00 0.00 H HETATM 692 HY1 UNL 1 -7.494 2.615 -0.143 1.00 0.00 H HETATM 693 HY2 UNL 1 -6.392 2.144 1.233 1.00 0.00 H HETATM 694 HY3 UNL 1 -7.908 0.333 1.850 1.00 0.00 H HETATM 695 HY4 UNL 1 -8.942 0.728 0.389 1.00 0.00 H HETATM 696 HY5 UNL 1 -9.939 1.810 2.281 1.00 0.00 H HETATM 697 HY6 UNL 1 -9.254 2.956 1.129 1.00 0.00 H HETATM 698 HY7 UNL 1 -7.735 2.254 3.715 1.00 0.00 H HETATM 699 HY8 UNL 1 -7.309 3.445 2.492 1.00 0.00 H HETATM 700 HY9 UNL 1 -9.427 4.682 2.827 1.00 0.00 H HETATM 701 HZ0 UNL 1 -9.910 3.431 4.007 1.00 0.00 H HETATM 702 HZ1 UNL 1 -7.527 5.380 4.206 1.00 0.00 H HETATM 703 HZ2 UNL 1 -7.878 4.091 5.413 1.00 0.00 H HETATM 704 HZ3 UNL 1 -9.047 5.401 5.130 1.00 0.00 H HETATM 705 HZ4 UNL 1 3.268 4.546 1.421 1.00 0.00 H HETATM 706 HZ5 UNL 1 2.237 3.647 2.652 1.00 0.00 H HETATM 707 HZ6 UNL 1 3.155 1.594 2.146 1.00 0.00 H HETATM 708 HZ7 UNL 1 4.122 2.162 0.746 1.00 0.00 H HETATM 709 HZ8 UNL 1 5.345 3.732 2.453 1.00 0.00 H HETATM 710 HZ9 UNL 1 4.354 2.932 3.677 1.00 0.00 H HETATM 711 HAA UNL 1 5.186 0.765 3.255 1.00 0.00 H HETATM 712 HAB UNL 1 6.528 1.818 3.673 1.00 0.00 H HETATM 713 HAC UNL 1 5.835 0.673 0.900 1.00 0.00 H HETATM 714 HAD UNL 1 7.281 1.774 1.276 1.00 0.00 H HETATM 715 HAE UNL 1 6.563 -0.871 2.643 1.00 0.00 H HETATM 716 HAF UNL 1 7.909 0.204 3.089 1.00 0.00 H HETATM 717 HAG UNL 1 7.532 -1.141 0.376 1.00 0.00 H HETATM 718 HAH UNL 1 9.001 -0.130 0.888 1.00 0.00 H HETATM 719 HAI UNL 1 9.437 -1.565 2.735 1.00 0.00 H HETATM 720 HAJ UNL 1 8.061 -2.686 2.192 1.00 0.00 H HETATM 721 HAK UNL 1 10.633 -1.967 0.702 1.00 0.00 H HETATM 722 HAL UNL 1 9.292 -3.027 0.019 1.00 0.00 H HETATM 723 HAM UNL 1 10.997 -3.502 2.468 1.00 0.00 H HETATM 724 HAN UNL 1 11.264 -4.276 0.905 1.00 0.00 H HETATM 725 HAO UNL 1 8.796 -5.206 1.198 1.00 0.00 H HETATM 726 HAP UNL 1 10.104 -5.910 2.140 1.00 0.00 H HETATM 727 HAQ UNL 1 9.044 -4.754 2.987 1.00 0.00 H CONECT 1 2 352 353 354 CONECT 2 3 355 356 CONECT 3 4 357 358 CONECT 4 5 359 360 CONECT 5 6 361 362 CONECT 6 7 363 364 CONECT 7 8 365 366 CONECT 8 9 367 368 CONECT 9 10 369 370 CONECT 10 11 371 372 CONECT 11 12 373 374 CONECT 12 13 375 376 CONECT 13 14 377 378 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 29 379 CONECT 18 19 380 381 CONECT 19 20 382 383 CONECT 20 21 384 385 CONECT 21 22 386 387 CONECT 22 23 388 389 CONECT 23 24 390 391 CONECT 24 25 392 393 CONECT 25 26 394 395 CONECT 26 27 396 397 CONECT 27 28 398 399 CONECT 28 400 401 402 CONECT 29 30 403 404 CONECT 30 31 31 32 CONECT 32 33 CONECT 33 34 321 405 CONECT 34 35 40 406 CONECT 35 36 CONECT 36 37 37 38 39 CONECT 38 407 CONECT 39 408 CONECT 40 41 271 409 CONECT 41 42 410 411 CONECT 42 43 CONECT 43 44 47 270 CONECT 44 45 45 46 CONECT 46 412 CONECT 47 48 413 414 CONECT 48 49 87 415 CONECT 49 50 CONECT 50 51 54 86 CONECT 51 52 52 53 CONECT 53 416 CONECT 54 55 417 418 CONECT 55 56 79 419 CONECT 56 57 CONECT 57 58 61 78 CONECT 58 59 59 60 CONECT 60 420 CONECT 61 62 421 422 CONECT 62 63 71 423 CONECT 63 64 CONECT 64 65 65 66 67 CONECT 66 424 CONECT 67 68 CONECT 68 69 425 426 CONECT 69 70 427 428 CONECT 70 429 430 CONECT 71 72 73 431 CONECT 72 432 CONECT 73 74 78 433 CONECT 74 75 76 434 CONECT 75 435 CONECT 76 77 436 437 CONECT 77 438 CONECT 79 80 81 439 CONECT 80 440 CONECT 81 82 86 441 CONECT 82 83 84 442 CONECT 83 443 CONECT 84 85 444 445 CONECT 85 446 CONECT 87 88 265 447 CONECT 88 89 CONECT 89 90 263 448 CONECT 90 91 CONECT 91 92 96 449 CONECT 92 93 94 450 CONECT 93 451 CONECT 94 95 452 453 CONECT 95 454 CONECT 96 97 109 455 CONECT 97 98 CONECT 98 99 99 100 101 CONECT 100 456 CONECT 101 102 CONECT 102 103 103 104 105 CONECT 104 457 CONECT 105 106 CONECT 106 107 458 459 CONECT 107 108 460 461 CONECT 108 462 463 CONECT 109 110 263 464 CONECT 110 111 CONECT 111 112 261 465 CONECT 112 113 CONECT 113 114 135 466 CONECT 114 115 116 467 CONECT 115 468 CONECT 116 117 469 470 CONECT 117 118 CONECT 118 119 133 471 CONECT 119 120 CONECT 120 121 125 472 CONECT 121 122 123 473 CONECT 122 474 CONECT 123 124 475 476 CONECT 124 477 CONECT 125 126 131 478 CONECT 126 127 CONECT 127 128 128 129 130 CONECT 129 479 CONECT 130 480 CONECT 131 132 133 481 CONECT 132 482 CONECT 133 134 483 CONECT 134 484 CONECT 135 136 137 485 CONECT 136 486 CONECT 137 138 261 487 CONECT 138 139 CONECT 139 140 259 488 CONECT 140 141 CONECT 141 142 155 489 CONECT 142 143 490 491 CONECT 143 144 CONECT 144 145 153 492 CONECT 145 146 CONECT 146 147 149 493 CONECT 147 148 494 495 CONECT 148 496 CONECT 149 150 151 497 CONECT 150 498 CONECT 151 152 153 499 CONECT 152 500 CONECT 153 154 501 CONECT 154 502 CONECT 155 156 157 503 CONECT 156 504 CONECT 157 158 259 505 CONECT 158 159 CONECT 159 160 168 506 CONECT 160 161 CONECT 161 162 164 507 CONECT 162 163 508 509 CONECT 163 510 CONECT 164 165 166 511 CONECT 165 512 CONECT 166 167 168 513 CONECT 167 514 CONECT 168 169 515 CONECT 169 170 CONECT 170 171 243 516 CONECT 171 172 CONECT 172 173 175 517 CONECT 173 174 518 519 CONECT 174 520 CONECT 175 176 177 521 CONECT 176 522 CONECT 177 178 243 523 CONECT 178 179 CONECT 179 180 238 524 CONECT 180 181 CONECT 181 182 198 525 CONECT 182 183 526 527 CONECT 183 184 CONECT 184 185 193 528 CONECT 185 186 CONECT 186 187 189 529 CONECT 187 188 530 531 CONECT 188 532 CONECT 189 190 191 533 CONECT 190 534 CONECT 191 192 193 535 CONECT 192 536 CONECT 193 194 537 CONECT 194 195 538 CONECT 195 196 197 197 CONECT 196 539 540 541 CONECT 198 199 200 542 CONECT 199 543 CONECT 200 201 238 544 CONECT 201 202 CONECT 202 203 233 545 CONECT 203 204 CONECT 204 205 207 546 CONECT 205 206 547 548 CONECT 206 549 CONECT 207 208 209 550 CONECT 208 551 CONECT 209 210 233 552 CONECT 210 211 CONECT 211 212 231 553 CONECT 212 213 CONECT 213 214 227 554 CONECT 214 215 555 556 CONECT 215 216 CONECT 216 217 225 557 CONECT 217 218 CONECT 218 219 221 558 CONECT 219 220 559 560 CONECT 220 561 CONECT 221 222 223 562 CONECT 222 563 CONECT 223 224 225 564 CONECT 224 565 CONECT 225 226 566 CONECT 226 567 CONECT 227 228 229 568 CONECT 228 569 CONECT 229 230 231 570 CONECT 230 571 CONECT 231 232 572 CONECT 232 573 CONECT 233 234 574 CONECT 234 235 575 CONECT 235 236 237 237 CONECT 236 576 577 578 CONECT 238 239 579 CONECT 239 240 580 CONECT 240 241 242 242 CONECT 241 581 582 583 CONECT 243 244 584 CONECT 244 245 CONECT 245 246 254 585 CONECT 246 247 CONECT 247 248 250 586 CONECT 248 249 587 588 CONECT 249 589 CONECT 250 251 252 590 CONECT 251 591 CONECT 252 253 254 592 CONECT 253 593 CONECT 254 255 594 CONECT 255 256 595 CONECT 256 257 258 258 CONECT 257 596 597 598 CONECT 259 260 599 CONECT 260 600 CONECT 261 262 601 CONECT 262 602 CONECT 263 264 603 CONECT 264 604 CONECT 265 266 270 605 CONECT 266 267 268 606 CONECT 267 607 CONECT 268 269 608 609 CONECT 269 610 CONECT 271 272 CONECT 272 273 321 611 CONECT 273 274 CONECT 274 275 612 613 CONECT 275 276 319 614 CONECT 276 277 CONECT 277 278 283 615 CONECT 278 279 CONECT 279 280 280 281 282 CONECT 281 616 CONECT 282 617 CONECT 283 284 301 618 CONECT 284 285 619 CONECT 285 286 286 287 CONECT 287 288 620 621 CONECT 288 289 290 622 CONECT 289 623 CONECT 290 291 624 625 CONECT 291 292 626 627 CONECT 292 293 628 629 CONECT 293 294 630 631 CONECT 294 295 632 633 CONECT 295 296 634 635 CONECT 296 297 636 637 CONECT 297 298 638 639 CONECT 298 299 640 641 CONECT 299 300 642 643 CONECT 300 644 645 646 CONECT 301 302 319 647 CONECT 302 303 CONECT 303 304 304 305 CONECT 305 306 648 649 CONECT 306 307 308 650 CONECT 307 651 CONECT 308 309 652 653 CONECT 309 310 654 655 CONECT 310 311 656 657 CONECT 311 312 658 659 CONECT 312 313 660 661 CONECT 313 314 662 663 CONECT 314 315 664 665 CONECT 315 316 666 667 CONECT 316 317 668 669 CONECT 317 318 670 671 CONECT 318 672 673 674 CONECT 319 320 675 CONECT 320 676 CONECT 321 322 677 CONECT 322 323 678 CONECT 323 324 324 325 CONECT 325 326 679 680 CONECT 326 327 338 681 CONECT 327 328 682 683 CONECT 328 329 684 685 CONECT 329 330 686 687 CONECT 330 331 688 689 CONECT 331 332 690 691 CONECT 332 333 692 693 CONECT 333 334 694 695 CONECT 334 335 696 697 CONECT 335 336 698 699 CONECT 336 337 700 701 CONECT 337 702 703 704 CONECT 338 339 CONECT 339 340 340 341 CONECT 341 342 705 706 CONECT 342 343 707 708 CONECT 343 344 709 710 CONECT 344 345 711 712 CONECT 345 346 713 714 CONECT 346 347 715 716 CONECT 347 348 717 718 CONECT 348 349 719 720 CONECT 349 350 721 722 CONECT 350 351 723 724 CONECT 351 725 726 727 END SMILES for HMDB0013470 (LPS with O-antigen)CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](OP(O)(=O)OCCN)[C@H](O)[C@H](O4)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H](O3)[C@@H](O)CO)C(O)=O)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO[C@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]9O)[C@H]8NC(C)=O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O INCHI for HMDB0013470 (LPS with O-antigen)InChI=1S/C211H376N8O126P6/c1-11-17-23-29-35-41-42-48-54-60-66-72-134(247)308-109(70-64-58-52-46-39-33-27-21-15-5)80-136(249)322-182-142(219-132(245)79-108(69-63-57-51-45-38-32-26-20-14-4)307-133(246)71-65-59-53-47-40-34-28-22-16-6)192(301-99-128-153(260)179(321-135(248)78-107(237)68-62-56-50-44-37-31-25-19-13-3)141(196(317-128)344-348(290,291)292)218-131(244)77-106(236)67-61-55-49-43-36-30-24-18-12-2)320-130(178(182)341-346(284,285)286)101-304-209(206(278)279)83-118(336-210(207(280)281)81-116(149(256)172(337-210)110(238)84-220)335-211(208(282)283)82-117(340-349(293,294)305-75-73-212)150(257)173(338-211)111(239)85-221)177(176(339-209)114(242)88-224)326-203-170(277)186(189(175(325-203)113(241)87-223)343-351(297,298)345-350(295,296)306-76-74-213)332-202-169(276)184(167(274)171(323-202)115(243)96-299-199-166(273)162(269)187(342-347(287,288)289)174(324-199)112(240)86-222)329-201-168(275)183(155(262)129(319-201)100-303-198-164(271)159(266)146(253)122(92-228)313-198)330-204-188(161(268)147(254)123(93-229)314-204)333-205-190(334-193-138(215-103(8)233)157(264)144(251)120(90-226)310-193)185(152(259)125(95-231)315-205)331-195-140(217-105(10)235)181(154(261)127(316-195)98-300-191-137(214-102(7)232)156(263)143(250)119(89-225)309-191)327-194-139(216-104(9)234)180(151(258)124(94-230)311-194)328-200-165(272)160(267)148(255)126(318-200)97-302-197-163(270)158(265)145(252)121(91-227)312-197/h106-130,137-205,220-231,236-243,250-277H,11-101,212-213H2,1-10H3,(H,214,232)(H,215,233)(H,216,234)(H,217,235)(H,218,244)(H,219,245)(H,278,279)(H,280,281)(H,282,283)(H,293,294)(H,295,296)(H,297,298)(H2,284,285,286)(H2,287,288,289)(H2,290,291,292)/t106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146+,147+,148+,149+,150+,151+,152-,153-,154+,155-,156-,157-,158+,159+,160+,161+,162-,163-,164-,165-,166+,167-,168-,169+,170+,171-,172-,173-,174-,175-,176-,177+,178-,179-,180-,181-,182-,183+,184+,185+,186-,187+,188-,189-,190-,191-,192-,193+,194+,195+,196-,197+,198+,199?,200-,201?,202?,203?,204-,205?,209-,210-,211-/m1/s1 3D Structure for HMDB0013470 (LPS with O-antigen) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C211H376N8O126P6 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 5227.0637 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 5224.168615516 | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5S,6R)-5-{[(3S,4R,5R,6R)-5-[({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R,6R)-6-[(1S)-2-{[(3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonooxy)oxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3-acetamido-6-({[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyoxan-2-yl]oxy}-4-{[(2R,4R,5S,6R)-4-{[(2R,4R,5R,6R)-4-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,5S,6R)-5-{[(3S,4R,5R,6R)-5-({[2-aminoethoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R,6R)-6-[(1S)-2-{[(3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonooxy)oxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5R,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3-acetamido-6-({[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyoxan-2-yl]oxy}-4-{[(2R,4R,5S,6R)-4-{[(2R,4R,5R,6R)-4-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](OP(O)(=O)OCCN)[C@H](O)[C@H](O4)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H](O3)[C@@H](O)CO)C(O)=O)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO[C@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]9O)[C@H]8NC(C)=O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C211H376N8O126P6/c1-11-17-23-29-35-41-42-48-54-60-66-72-134(247)308-109(70-64-58-52-46-39-33-27-21-15-5)80-136(249)322-182-142(219-132(245)79-108(69-63-57-51-45-38-32-26-20-14-4)307-133(246)71-65-59-53-47-40-34-28-22-16-6)192(301-99-128-153(260)179(321-135(248)78-107(237)68-62-56-50-44-37-31-25-19-13-3)141(196(317-128)344-348(290,291)292)218-131(244)77-106(236)67-61-55-49-43-36-30-24-18-12-2)320-130(178(182)341-346(284,285)286)101-304-209(206(278)279)83-118(336-210(207(280)281)81-116(149(256)172(337-210)110(238)84-220)335-211(208(282)283)82-117(340-349(293,294)305-75-73-212)150(257)173(338-211)111(239)85-221)177(176(339-209)114(242)88-224)326-203-170(277)186(189(175(325-203)113(241)87-223)343-351(297,298)345-350(295,296)306-76-74-213)332-202-169(276)184(167(274)171(323-202)115(243)96-299-199-166(273)162(269)187(342-347(287,288)289)174(324-199)112(240)86-222)329-201-168(275)183(155(262)129(319-201)100-303-198-164(271)159(266)146(253)122(92-228)313-198)330-204-188(161(268)147(254)123(93-229)314-204)333-205-190(334-193-138(215-103(8)233)157(264)144(251)120(90-226)310-193)185(152(259)125(95-231)315-205)331-195-140(217-105(10)235)181(154(261)127(316-195)98-300-191-137(214-102(7)232)156(263)143(250)119(89-225)309-191)327-194-139(216-104(9)234)180(151(258)124(94-230)311-194)328-200-165(272)160(267)148(255)126(318-200)97-302-197-163(270)158(265)145(252)121(91-227)312-197/h106-130,137-205,220-231,236-243,250-277H,11-101,212-213H2,1-10H3,(H,214,232)(H,215,233)(H,216,234)(H,217,235)(H,218,244)(H,219,245)(H,278,279)(H,280,281)(H,282,283)(H,293,294)(H,295,296)(H,297,298)(H2,284,285,286)(H2,287,288,289)(H2,290,291,292)/t106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146+,147+,148+,149+,150+,151+,152-,153-,154+,155-,156-,157-,158+,159+,160+,161+,162-,163-,164-,165-,166+,167-,168-,169+,170+,171-,172-,173-,174-,175-,176-,177+,178-,179-,180-,181-,182-,183+,184+,185+,186-,187+,188-,189-,190-,191-,192-,193+,194+,195+,196-,197+,198+,199?,200-,201?,202?,203?,204-,205?,209-,210-,211-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BFVQTKQTUCQRPI-YYEZTRBPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Acylaminosugars | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C00338 | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD0-2294 | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481793 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 16412 | ||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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