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Showing metabocard for LPS core (HMDB0013471)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2010-05-06 13:28:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:51:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0013471 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | LPS core | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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. LPS Core domain always contains an oligosaccharide component which attaches directly to lipid A and commonly contains sugars such as heptose and 3-deoxy-D-mannooctulosonic Acid (also known as KDO, keto-deoxyoctulosonate).[2] The LPS Cores of many bacteria also contain non-carbohydrate components, such as phosphate, amino acids, and ethanolamine substitutents.(from wiki). This card shows the LPS core component in E.coli. LPS core has also been found in Pseudomonas and Salmonella (PMID: 9791168 ) (Wikipedia). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0013471 (LPS core)
Mrv0541 02241212232D
287299 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0013471 (LPS core)HMDB0013471
RDKit 3D
LPS core
604616 0 0 0 0 0 0 0 0999 V2000
-2.8739 11.4225 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
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286600 1 0
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287602 1 0
287603 1 0
287604 1 0
M END
3D SDF for HMDB0013471 (LPS core)
Mrv0541 02241212232D
287299 0 0 1 0 999 V2000
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19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 6 0 0 0
21 22 1 0 0 0 0
21 69 1 1 0 0 0
23 22 1 0 0 0 0
22 36 1 6 0 0 0
24 23 1 0 0 0 0
23 31 1 6 0 0 0
26 27 1 0 0 0 0
28134 1 0 0 0 0
29 30 1 0 0 0 0
31 34 1 0 0 0 0
34 32 2 0 0 0 0
34 33 1 0 0 0 0
34 35 1 0 0 0 0
36 40 1 0 0 0 0
40 37 2 0 0 0 0
42 38 1 0 0 0 0
38 51 1 0 0 0 0
51 39 1 0 0 0 0
39 40 1 0 0 0 0
44 41 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
47 43 1 0 0 0 0
48 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
49 48 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 6 0 0 0
56 53 2 0 0 0 0
58 54 1 0 0 0 0
54 67 1 0 0 0 0
67 55 1 0 0 0 0
55 56 1 0 0 0 0
69 56 1 0 0 0 0
60 57 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
63 59 1 0 0 0 0
64 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
65 64 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 1 0 0 0
73 70 2 0 0 0 0
75 71 1 0 0 0 0
71 82 1 0 0 0 0
82 72 1 0 0 0 0
72 73 1 0 0 0 0
99 73 1 0 0 0 0
77 74 1 0 0 0 0
74 75 1 0 0 0 0
76 77 1 0 0 0 0
80 76 1 0 0 0 0
81 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
86 84 1 0 0 0 0
98 86 1 0 0 0 0
89 87 1 0 0 0 0
87 98 1 0 0 0 0
91 88 1 0 0 0 0
88 89 1 0 0 0 0
90 91 1 0 0 0 0
94 90 1 0 0 0 0
95 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
96 95 1 0 0 0 0
96 97 1 0 0 0 0
98 99 1 6 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
103101 1 0 0 0 0
115103 1 0 0 0 0
106104 1 0 0 0 0
104115 1 0 0 0 0
108105 1 0 0 0 0
105106 1 0 0 0 0
107108 1 0 0 0 0
111107 1 0 0 0 0
112109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
113112 1 0 0 0 0
113114 1 0 0 0 0
115116 1 1 0 0 0
116120 1 0 0 0 0
120117 2 0 0 0 0
122118 1 0 0 0 0
118131 1 0 0 0 0
131119 1 0 0 0 0
119120 1 0 0 0 0
124121 1 0 0 0 0
121122 1 0 0 0 0
123124 1 0 0 0 0
127123 1 0 0 0 0
128125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
129128 1 0 0 0 0
129130 1 0 0 0 0
134132 2 0 0 0 0
134133 1 0 0 0 0
134135 1 0 0 0 0
137136 1 0 0 0 0
138136 1 0 0 0 0
139137 1 0 0 0 0
140138 1 0 0 0 0
141139 1 0 0 0 0
141140 1 0 0 0 0
136142 1 1 0 0 0
139143 1 1 0 0 0
141144 1 6 0 0 0
140145 1 1 0 0 0
146145 1 0 0 0 0
145147 1 1 0 0 0
148146 1 0 0 0 0
136 30 1 6 0 0 0
149142 1 0 0 0 0
150142 2 0 0 0 0
152151 1 0 0 0 0
153151 1 0 0 0 0
154152 1 0 0 0 0
155153 1 0 0 0 0
156154 1 0 0 0 0
156155 1 0 0 0 0
151157 1 1 0 0 0
154158 1 1 0 0 0
156159 1 6 0 0 0
155160 1 1 0 0 0
161160 1 0 0 0 0
160162 1 1 0 0 0
163161 1 0 0 0 0
151143 1 6 0 0 0
164157 1 0 0 0 0
165157 2 0 0 0 0
167166 1 0 0 0 0
168166 1 0 0 0 0
169167 1 0 0 0 0
170168 1 0 0 0 0
171169 1 0 0 0 0
171170 1 0 0 0 0
166172 1 1 0 0 0
169173 1 1 0 0 0
171174 1 6 0 0 0
170175 1 1 0 0 0
176175 1 0 0 0 0
175177 1 1 0 0 0
178176 1 0 0 0 0
166158 1 6 0 0 0
179172 1 0 0 0 0
180172 2 0 0 0 0
183182 2 0 0 0 0
184182 1 0 0 0 0
181182 1 0 0 0 0
185184 1 0 0 0 0
186185 1 0 0 0 0
187186 1 0 0 0 0
182173 1 0 0 0 0
189188 1 0 0 0 0
190188 1 0 0 0 0
191189 1 0 0 0 0
192190 1 0 0 0 0
193191 1 0 0 0 0
193192 1 0 0 0 0
144188 1 0 0 0 0
189194 1 1 0 0 0
191195 1 1 0 0 0
193196 1 6 0 0 0
192197 1 1 0 0 0
198197 1 0 0 0 0
197199 1 1 0 0 0
200198 1 0 0 0 0
202201 2 0 0 0 0
203201 1 0 0 0 0
204201 1 0 0 0 0
196201 1 0 0 0 0
206205 2 0 0 0 0
207205 1 0 0 0 0
208205 1 0 0 0 0
203205 1 0 0 0 0
209208 1 0 0 0 0
210209 1 0 0 0 0
211210 1 0 0 0 0
213212 1 0 0 0 0
214212 1 0 0 0 0
215213 1 0 0 0 0
216214 1 0 0 0 0
217215 1 0 0 0 0
217216 1 0 0 0 0
195212 1 0 0 0 0
213218 1 1 0 0 0
215219 1 1 0 0 0
217220 1 6 0 0 0
216221 1 1 0 0 0
222221 1 0 0 0 0
221223 1 1 0 0 0
224222 1 0 0 0 0
226225 1 0 0 0 0
227225 1 0 0 0 0
228226 1 0 0 0 0
229227 1 0 0 0 0
230228 1 0 0 0 0
230229 1 0 0 0 0
224225 1 0 0 0 0
226231 1 1 0 0 0
228232 1 1 0 0 0
230233 1 6 0 0 0
229234 1 1 0 0 0
235234 1 0 0 0 0
234236 1 1 0 0 0
237235 1 0 0 0 0
239238 1 0 0 0 0
240238 1 0 0 0 0
241239 1 0 0 0 0
242240 1 0 0 0 0
243241 1 0 0 0 0
243242 1 0 0 0 0
219238 1 0 0 0 0
239244 1 6 0 0 0
241 7 1 1 0 0 0
243245 1 6 0 0 0
242246 1 1 0 0 0
247246 1 0 0 0 0
249248 1 0 0 0 0
250248 1 0 0 0 0
251249 1 0 0 0 0
252250 1 0 0 0 0
253251 1 0 0 0 0
253252 1 0 0 0 0
248247 1 6 0 0 0
249254 1 6 0 0 0
251255 1 1 0 0 0
253256 1 1 0 0 0
252257 1 1 0 0 0
258257 1 0 0 0 0
260259 1 0 0 0 0
261259 1 0 0 0 0
262260 1 0 0 0 0
263261 1 0 0 0 0
264262 1 0 0 0 0
264263 1 0 0 0 0
8259 1 0 0 0 0
260265 1 6 0 0 0
262266 1 1 0 0 0
264267 1 6 0 0 0
263268 1 1 0 0 0
269268 1 0 0 0 0
271270 1 0 0 0 0
272270 1 0 0 0 0
273271 1 0 0 0 0
274272 1 0 0 0 0
275273 1 0 0 0 0
275274 1 0 0 0 0
271276 1 6 0 0 0
273277 1 1 0 0 0
275278 1 6 0 0 0
274279 1 1 0 0 0
279280 1 0 0 0 0
270265 1 1 0 0 0
281276 1 0 0 0 0
282281 1 0 0 0 0
281283 2 0 0 0 0
285284 2 0 0 0 0
286284 1 0 0 0 0
287284 1 0 0 0 0
233284 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013471
> <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]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/C175H317N5O101P6/c1-8-14-20-26-32-38-39-45-51-57-63-69-118(202)252-98(67-61-55-49-43-36-30-24-18-12-5)77-120(204)261-152-123(180-116(200)76-97(66-60-54-48-42-35-29-23-17-11-4)251-117(201)68-62-56-50-44-37-31-25-19-13-6)160(246-91-112-130(211)151(260-119(203)75-96(192)65-59-53-47-41-34-28-22-16-10-3)122(162(257-112)280-284(236,237)238)179-115(199)74-95(191)64-58-52-46-40-33-27-21-15-9-2)259-114(150(152)277-282(230,231)232)93-248-173(170(224)225)80-107(272-174(171(226)227)78-105(128(209)144(273-174)99(193)81-181)271-175(172(228)229)79-106(276-285(239,240)249-72-70-176)129(210)145(274-175)100(194)82-182)149(148(275-173)103(197)85-185)265-167-142(223)155(159(147(264-167)102(196)84-184)279-287(243,244)281-286(241,242)250-73-71-177)268-166-141(222)154(139(220)143(262-166)104(198)90-245-164-138(219)136(217)156(278-283(233,234)235)146(263-164)101(195)83-183)266-165-140(221)153(131(212)113(258-165)92-247-163-137(218)133(214)125(206)109(87-187)254-163)267-168-158(135(216)127(208)110(88-188)255-168)270-169-157(134(215)126(207)111(89-189)256-169)269-161-121(178-94(7)190)132(213)124(205)108(86-186)253-161/h95-114,121-169,181-189,191-198,205-223H,8-93,176-177H2,1-7H3,(H,178,190)(H,179,199)(H,180,200)(H,224,225)(H,226,227)(H,228,229)(H,239,240)(H,241,242)(H,243,244)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/t95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,123-,124-,125+,126-,127+,128+,129+,130-,131-,132-,133+,134+,135+,136-,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?,173-,174-,175-/m1/s1
> <INCHI_KEY>
AAXCQFOXUJMCCW-PETQGJDISA-N
> <FORMULA>
C175H317N5O101P6
> <MOLECULAR_WEIGHT>
4293.205
> <EXACT_MASS>
4290.824851063
> <JCHEM_ACCEPTOR_COUNT>
91
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
53
> <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,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-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>
1.5424303386666811
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10
> <JCHEM_PKA>
0.8820576808243148
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4008670992297918
> <JCHEM_POLAR_SURFACE_AREA>
1673.800000000001
> <JCHEM_REFRACTIVITY>
963.4520000000044
> <JCHEM_ROTATABLE_BOND_COUNT>
145
> <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,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-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 HMDB0013471 (LPS core)HMDB0013471
RDKit 3D
LPS core
604616 0 0 0 0 0 0 0 0999 V2000
-2.8739 11.4225 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 12.6260 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0291 12.2826 -1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 11.3093 -1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4479 10.9866 -3.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 9.9698 -3.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 10.4614 -2.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 9.3872 -2.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1584 10.0025 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3259 9.0650 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9300 8.0065 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0724 7.0411 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 6.0597 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 5.0674 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8846 4.0600 -0.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 5.2021 1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 4.3938 1.7219 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5129 4.9838 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 5.3730 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 5.7123 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 6.1798 -1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 6.3593 -1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 6.9627 -3.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 7.0668 -3.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4460 5.7425 -3.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8507 4.9857 -4.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 3.6475 -5.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 3.0407 -6.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 3.8141 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 3.0635 3.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 3.2689 3.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2395 2.0609 4.7335 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 1.4405 5.4212 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9404 -0.0000 5.4251 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1030 -0.1490 6.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 -1.1969 5.8600 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.3813 -1.1973 4.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 -0.7105 6.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 -2.7802 6.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0475 -0.8340 6.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7140 -1.5523 4.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -2.3319 4.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 -2.9630 3.0602 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5611 -1.8331 2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 -0.7276 2.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4674 -1.8168 1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -3.6787 2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 -5.1240 2.2466 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2521 -5.7613 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 -6.9509 2.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7369 -7.9792 2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 -7.7826 2.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 -9.2819 2.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1710 -7.4582 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 -8.1566 1.1933 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4967 -9.2614 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6810 -9.5339 -0.3188 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3493 -10.6202 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1484 -11.2086 -2.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0167 -11.0487 -1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -8.3494 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5435 -7.9709 -0.9994 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0555 -7.2019 -2.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0204 -5.9619 -1.5064 P 0 0 0 0 0 5 0 0 0 0 0 0
-6.7169 -5.6709 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6903 -6.2682 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7462 -4.5092 -2.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1901 -3.4074 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9205 -2.1626 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3618 -0.9621 -1.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3927 -9.2632 -0.9467 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7421 -8.8426 -0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9275 -9.9831 0.2813 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4137 -11.4123 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2058 -11.7432 1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9141 -11.4073 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3870 -12.7033 0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6288 -9.7699 0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 -8.5706 2.6439 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9181 -8.7057 2.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
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287604 1 0
M END
PDB for HMDB0013471 (LPS core)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 23.391 -15.633 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 22.048 -14.880 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 23.410 -17.173 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 20.724 -15.666 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.086 -17.960 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 20.743 -17.206 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 24.715 -14.847 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 22.029 -13.340 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 19.380 -14.913 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 19.419 -17.993 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 22.105 -19.500 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 20.780 -20.286 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 25.534 -33.148 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 25.534 -34.688 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 26.867 -35.458 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.867 -32.378 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 28.201 -33.148 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 28.201 -34.688 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 32.208 -35.447 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 32.221 -36.987 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 33.561 -37.746 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 34.888 -36.965 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 34.875 -35.425 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 33.536 -34.666 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 30.894 -37.768 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 30.869 -34.688 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 29.535 -35.458 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 24.200 -32.378 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 26.867 -30.838 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 27.865 -29.482 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 36.203 -34.645 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 36.178 -31.565 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 34.850 -32.346 0.000 0.00 0.00 O+0 HETATM 34 P UNK 0 36.191 -33.105 0.000 0.00 0.00 P+0 HETATM 35 O UNK 0 37.518 -32.324 0.000 0.00 0.00 O+0 HETATM 36 N UNK 0 36.228 -37.725 0.000 0.00 0.00 N+0 HETATM 37 O UNK 0 37.543 -35.404 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 41.562 -37.681 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 38.895 -37.703 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 37.555 -36.944 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 44.230 -37.659 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 42.890 -36.900 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 46.897 -37.638 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 45.557 -36.879 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 50.892 -36.835 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 49.564 -37.616 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 48.224 -36.857 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 52.231 -37.594 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 53.559 -36.814 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 54.898 -37.573 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 40.223 -36.922 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 40.210 -35.382 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 34.926 -41.585 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 38.908 -39.243 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 36.241 -39.265 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 34.913 -40.045 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 41.575 -39.221 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 40.248 -40.002 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 44.242 -39.200 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 42.915 -39.981 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 48.249 -39.937 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 46.910 -39.178 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 45.582 -39.959 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 49.577 -39.157 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 50.917 -39.916 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 52.244 -39.135 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 37.580 -40.024 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 37.593 -41.564 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 33.573 -39.286 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 21.551 -41.628 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 17.531 -39.351 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 20.199 -39.329 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 21.539 -40.088 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 14.864 -39.373 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 16.204 -40.132 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.197 -39.394 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 13.537 -40.153 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 8.202 -40.197 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 9.530 -39.416 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 10.869 -40.175 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.862 -39.438 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 18.871 -40.110 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 26.867 -36.998 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 25.533 -37.768 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 25.533 -39.308 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 24.200 -36.998 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 21.533 -36.997 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 18.865 -36.997 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 20.199 -37.767 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 16.198 -36.997 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 17.531 -37.767 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 12.197 -37.766 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 13.530 -36.996 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 14.864 -37.766 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 10.863 -36.996 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 9.529 -37.766 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 8.196 -36.996 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 22.866 -37.767 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 22.866 -39.307 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 24.200 -35.458 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 22.866 -34.688 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 22.866 -33.148 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 21.533 -35.457 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 18.865 -35.458 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 16.198 -35.458 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 17.531 -34.688 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 13.530 -35.458 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 14.864 -34.688 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 9.530 -34.688 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 10.863 -35.458 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 12.197 -34.688 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 8.196 -35.458 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 6.862 -34.688 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 5.529 -35.458 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 20.199 -34.688 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 20.199 -33.148 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 18.847 -30.848 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 14.864 -33.191 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 17.531 -33.169 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 18.859 -32.388 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 12.197 -33.212 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 13.524 -32.432 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 9.530 -33.234 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 10.857 -32.453 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 5.523 -32.496 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 6.862 -33.256 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 8.190 -32.475 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 4.195 -33.277 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 2.855 -32.518 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 1.528 -33.299 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 16.191 -32.410 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 24.188 -29.298 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 25.534 -30.068 0.000 0.00 0.00 O+0 HETATM 134 P UNK 0 24.200 -30.838 0.000 0.00 0.00 P+0 HETATM 135 O UNK 0 22.866 -30.068 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 29.502 -29.077 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 28.621 -27.813 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 31.036 -28.946 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 29.276 -26.419 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 31.691 -27.552 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 30.810 -26.288 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 29.352 -30.481 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 28.396 -25.155 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 31.465 -24.894 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 33.225 -27.422 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 34.105 -28.685 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 33.880 -26.028 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 33.451 -30.079 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 27.944 -31.105 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 30.597 -31.388 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 27.426 -23.775 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 26.566 -25.053 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 26.750 -22.392 0.000 0.00 0.00 O+0 HETATM 154 C UNK 0 25.030 -24.947 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 25.213 -22.286 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 24.353 -23.563 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 28.790 -23.407 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 23.947 -26.280 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 22.817 -23.457 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 24.537 -20.902 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 25.397 -19.625 0.000 0.00 0.00 C+0 HETATM 162 O UNK 0 23.001 -20.796 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 26.933 -19.730 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 29.881 -24.493 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 29.185 -21.918 0.000 0.00 0.00 O+0 HETATM 166 C UNK 0 19.981 -25.503 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 19.981 -27.043 0.000 0.00 0.00 C+0 HETATM 168 O UNK 0 18.647 -24.733 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 18.647 -27.813 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 17.314 -25.503 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 17.314 -27.043 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 20.907 -24.436 0.000 0.00 0.00 C+0 HETATM 173 O UNK 0 18.703 -29.465 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 15.980 -27.813 0.000 0.00 0.00 O+0 HETATM 175 C UNK 0 15.980 -24.733 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 15.980 -23.193 0.000 0.00 0.00 C+0 HETATM 177 O UNK 0 14.646 -25.503 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 17.314 -22.423 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 22.419 -24.728 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 20.404 -22.981 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 17.515 -31.614 0.000 0.00 0.00 O+0 HETATM 182 P UNK 0 16.716 -30.297 0.000 0.00 0.00 P+0 HETATM 183 O UNK 0 15.917 -28.981 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 15.399 -31.097 0.000 0.00 0.00 O+0 HETATM 185 C UNK 0 14.049 -30.356 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 12.733 -31.155 0.000 0.00 0.00 C+0 HETATM 187 N UNK 0 11.532 -30.314 0.000 0.00 0.00 N+0 HETATM 188 C UNK 0 32.742 -24.034 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 32.635 -22.497 0.000 0.00 0.00 C+0 HETATM 190 O UNK 0 34.126 -24.709 0.000 0.00 0.00 O+0 HETATM 191 C UNK 0 33.912 -21.637 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 35.403 -23.848 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 35.296 -22.312 0.000 0.00 0.00 C+0 HETATM 194 O UNK 0 31.251 -21.822 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 33.806 -20.100 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 36.573 -21.452 0.000 0.00 0.00 O+0 HETATM 197 C UNK 0 36.787 -24.524 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 36.894 -26.060 0.000 0.00 0.00 C+0 HETATM 199 O UNK 0 38.064 -23.663 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 35.617 -26.921 0.000 0.00 0.00 O+0 HETATM 201 P UNK 0 37.957 -22.127 0.000 0.00 0.00 P+0 HETATM 202 O UNK 0 39.341 -22.803 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 38.633 -20.743 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 37.281 -23.511 0.000 0.00 0.00 O+0 HETATM 205 P UNK 0 40.169 -20.636 0.000 0.00 0.00 P+0 HETATM 206 O UNK 0 41.705 -20.530 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 40.062 -19.100 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 40.276 -22.173 0.000 0.00 0.00 O+0 HETATM 209 C UNK 0 41.660 -22.849 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 41.766 -24.385 0.000 0.00 0.00 C+0 HETATM 211 N UNK 0 43.150 -25.061 0.000 0.00 0.00 N+0 HETATM 212 C UNK 0 33.790 -18.560 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 32.448 -17.804 0.000 0.00 0.00 C+0 HETATM 214 O UNK 0 35.116 -17.777 0.000 0.00 0.00 O+0 HETATM 215 C UNK 0 32.433 -16.264 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 35.100 -16.237 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 33.758 -15.480 0.000 0.00 0.00 C+0 HETATM 218 O UNK 0 31.123 -18.587 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 31.091 -15.507 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 33.743 -13.940 0.000 0.00 0.00 O+0 HETATM 221 C UNK 0 36.426 -15.453 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 37.767 -16.210 0.000 0.00 0.00 C+0 HETATM 223 O UNK 0 36.410 -13.913 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 38.949 -15.511 0.000 0.00 0.00 O+0 HETATM 225 C UNK 0 40.282 -14.741 0.000 0.00 0.00 C+0 HETATM 226 C UNK 0 40.282 -13.201 0.000 0.00 0.00 C+0 HETATM 227 O UNK 0 41.616 -15.511 0.000 0.00 0.00 O+0 HETATM 228 C UNK 0 41.616 -12.431 0.000 0.00 0.00 C+0 HETATM 229 C UNK 0 42.950 -14.741 0.000 0.00 0.00 C+0 HETATM 230 C UNK 0 42.950 -13.201 0.000 0.00 0.00 C+0 HETATM 231 O UNK 0 38.949 -12.431 0.000 0.00 0.00 O+0 HETATM 232 O UNK 0 41.616 -10.891 0.000 0.00 0.00 O+0 HETATM 233 O UNK 0 44.283 -12.431 0.000 0.00 0.00 O+0 HETATM 234 C UNK 0 44.283 -15.511 0.000 0.00 0.00 C+0 HETATM 235 C UNK 0 44.283 -17.051 0.000 0.00 0.00 C+0 HETATM 236 O UNK 0 45.617 -14.741 0.000 0.00 0.00 O+0 HETATM 237 O UNK 0 42.950 -17.821 0.000 0.00 0.00 O+0 HETATM 238 C UNK 0 29.757 -14.737 0.000 0.00 0.00 C+0 HETATM 239 C UNK 0 28.424 -15.507 0.000 0.00 0.00 C+0 HETATM 240 O UNK 0 29.757 -13.197 0.000 0.00 0.00 O+0 HETATM 241 C UNK 0 27.090 -14.737 0.000 0.00 0.00 C+0 HETATM 242 C UNK 0 28.424 -12.427 0.000 0.00 0.00 C+0 HETATM 243 C UNK 0 27.090 -13.197 0.000 0.00 0.00 C+0 HETATM 244 O UNK 0 28.424 -17.047 0.000 0.00 0.00 O+0 HETATM 245 O UNK 0 25.756 -12.427 0.000 0.00 0.00 O+0 HETATM 246 C UNK 0 28.424 -10.887 0.000 0.00 0.00 C+0 HETATM 247 O UNK 0 29.757 -10.117 0.000 0.00 0.00 O+0 HETATM 248 C UNK 0 29.757 -8.577 0.000 0.00 0.00 C+0 HETATM 249 C UNK 0 28.424 -7.807 0.000 0.00 0.00 C+0 HETATM 250 O UNK 0 31.091 -7.807 0.000 0.00 0.00 O+0 HETATM 251 C UNK 0 28.424 -6.267 0.000 0.00 0.00 C+0 HETATM 252 C UNK 0 31.091 -6.267 0.000 0.00 0.00 C+0 HETATM 253 C UNK 0 29.757 -5.497 0.000 0.00 0.00 C+0 HETATM 254 O UNK 0 27.090 -8.577 0.000 0.00 0.00 O+0 HETATM 255 O UNK 0 27.090 -5.497 0.000 0.00 0.00 O+0 HETATM 256 O UNK 0 29.757 -3.957 0.000 0.00 0.00 O+0 HETATM 257 C UNK 0 32.425 -5.497 0.000 0.00 0.00 C+0 HETATM 258 O UNK 0 33.759 -6.267 0.000 0.00 0.00 O+0 HETATM 259 C UNK 0 22.029 -11.800 0.000 0.00 0.00 C+0 HETATM 260 C UNK 0 20.695 -11.030 0.000 0.00 0.00 C+0 HETATM 261 O UNK 0 23.362 -11.030 0.000 0.00 0.00 O+0 HETATM 262 C UNK 0 20.695 -9.490 0.000 0.00 0.00 C+0 HETATM 263 C UNK 0 23.362 -9.490 0.000 0.00 0.00 C+0 HETATM 264 C UNK 0 22.029 -8.720 0.000 0.00 0.00 C+0 HETATM 265 O UNK 0 19.361 -11.800 0.000 0.00 0.00 O+0 HETATM 266 O UNK 0 19.361 -8.720 0.000 0.00 0.00 O+0 HETATM 267 O UNK 0 22.029 -7.180 0.000 0.00 0.00 O+0 HETATM 268 C UNK 0 24.696 -8.720 0.000 0.00 0.00 C+0 HETATM 269 O UNK 0 26.030 -9.490 0.000 0.00 0.00 O+0 HETATM 270 C UNK 0 18.028 -11.030 0.000 0.00 0.00 C+0 HETATM 271 C UNK 0 16.694 -11.800 0.000 0.00 0.00 C+0 HETATM 272 O UNK 0 18.028 -9.490 0.000 0.00 0.00 O+0 HETATM 273 C UNK 0 15.360 -11.030 0.000 0.00 0.00 C+0 HETATM 274 C UNK 0 16.694 -8.720 0.000 0.00 0.00 C+0 HETATM 275 C UNK 0 15.360 -9.490 0.000 0.00 0.00 C+0 HETATM 276 N UNK 0 16.694 -13.340 0.000 0.00 0.00 N+0 HETATM 277 O UNK 0 14.027 -11.800 0.000 0.00 0.00 O+0 HETATM 278 O UNK 0 14.027 -8.720 0.000 0.00 0.00 O+0 HETATM 279 C UNK 0 16.694 -7.180 0.000 0.00 0.00 C+0 HETATM 280 O UNK 0 15.360 -6.410 0.000 0.00 0.00 O+0 HETATM 281 C UNK 0 15.360 -14.110 0.000 0.00 0.00 C+0 HETATM 282 C UNK 0 15.360 -15.650 0.000 0.00 0.00 C+0 HETATM 283 O UNK 0 14.027 -13.340 0.000 0.00 0.00 O+0 HETATM 284 P UNK 0 45.617 -13.201 0.000 0.00 0.00 P+0 HETATM 285 O UNK 0 46.951 -13.971 0.000 0.00 0.00 O+0 HETATM 286 O UNK 0 46.387 -11.868 0.000 0.00 0.00 O+0 HETATM 287 O UNK 0 44.847 -14.535 0.000 0.00 0.00 O+0 CONECT 1 2 3 7 CONECT 2 1 4 8 CONECT 3 1 5 CONECT 4 2 6 9 CONECT 5 3 6 11 CONECT 6 4 5 10 CONECT 7 1 241 CONECT 8 2 259 CONECT 9 4 CONECT 10 6 CONECT 11 5 12 CONECT 12 11 CONECT 13 28 14 16 CONECT 14 13 100 15 CONECT 15 14 83 18 CONECT 16 13 29 17 CONECT 17 16 18 CONECT 18 17 15 27 CONECT 19 26 20 24 CONECT 20 19 21 25 CONECT 21 20 22 69 CONECT 22 21 23 36 CONECT 23 22 24 31 CONECT 24 19 23 CONECT 25 20 CONECT 26 19 27 CONECT 27 18 26 CONECT 28 13 134 CONECT 29 16 30 CONECT 30 29 136 CONECT 31 23 34 CONECT 32 34 CONECT 33 34 CONECT 34 31 32 33 35 CONECT 35 34 CONECT 36 22 40 CONECT 37 40 CONECT 38 42 51 CONECT 39 51 40 CONECT 40 36 37 39 CONECT 41 44 42 CONECT 42 38 41 CONECT 43 44 47 CONECT 44 41 43 CONECT 45 48 46 CONECT 46 45 47 CONECT 47 43 46 CONECT 48 45 49 CONECT 49 48 50 CONECT 50 49 CONECT 51 38 39 52 CONECT 52 51 CONECT 53 56 CONECT 54 58 67 CONECT 55 67 56 CONECT 56 53 55 69 CONECT 57 60 58 CONECT 58 54 57 CONECT 59 60 63 CONECT 60 57 59 CONECT 61 64 62 CONECT 62 61 63 CONECT 63 59 62 CONECT 64 61 65 CONECT 65 64 66 CONECT 66 65 CONECT 67 54 55 68 CONECT 68 67 CONECT 69 21 56 CONECT 70 73 CONECT 71 75 82 CONECT 72 82 73 CONECT 73 70 72 99 CONECT 74 77 75 CONECT 75 71 74 CONECT 76 77 80 CONECT 77 74 76 CONECT 78 81 79 CONECT 79 78 80 CONECT 80 76 79 CONECT 81 78 CONECT 82 71 72 CONECT 83 15 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 98 CONECT 87 89 98 CONECT 88 91 89 CONECT 89 87 88 CONECT 90 91 94 CONECT 91 88 90 CONECT 92 95 93 CONECT 93 92 94 CONECT 94 90 93 CONECT 95 92 96 CONECT 96 95 97 CONECT 97 96 CONECT 98 86 87 99 CONECT 99 73 98 CONECT 100 14 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 115 CONECT 104 106 115 CONECT 105 108 106 CONECT 106 104 105 CONECT 107 108 111 CONECT 108 105 107 CONECT 109 112 110 CONECT 110 109 111 CONECT 111 107 110 CONECT 112 109 113 CONECT 113 112 114 CONECT 114 113 CONECT 115 103 104 116 CONECT 116 115 120 CONECT 117 120 CONECT 118 122 131 CONECT 119 131 120 CONECT 120 116 117 119 CONECT 121 124 122 CONECT 122 118 121 CONECT 123 124 127 CONECT 124 121 123 CONECT 125 128 126 CONECT 126 125 127 CONECT 127 123 126 CONECT 128 125 129 CONECT 129 128 130 CONECT 130 129 CONECT 131 118 119 CONECT 132 134 CONECT 133 134 CONECT 134 28 132 133 135 CONECT 135 134 CONECT 136 137 138 142 30 CONECT 137 136 139 CONECT 138 136 140 CONECT 139 137 141 143 CONECT 140 138 141 145 CONECT 141 139 140 144 CONECT 142 136 149 150 CONECT 143 139 151 CONECT 144 141 188 CONECT 145 140 146 147 CONECT 146 145 148 CONECT 147 145 CONECT 148 146 CONECT 149 142 CONECT 150 142 CONECT 151 152 153 157 143 CONECT 152 151 154 CONECT 153 151 155 CONECT 154 152 156 158 CONECT 155 153 156 160 CONECT 156 154 155 159 CONECT 157 151 164 165 CONECT 158 154 166 CONECT 159 156 CONECT 160 155 161 162 CONECT 161 160 163 CONECT 162 160 CONECT 163 161 CONECT 164 157 CONECT 165 157 CONECT 166 167 168 172 158 CONECT 167 166 169 CONECT 168 166 170 CONECT 169 167 171 173 CONECT 170 168 171 175 CONECT 171 169 170 174 CONECT 172 166 179 180 CONECT 173 169 182 CONECT 174 171 CONECT 175 170 176 177 CONECT 176 175 178 CONECT 177 175 CONECT 178 176 CONECT 179 172 CONECT 180 172 CONECT 181 182 CONECT 182 183 184 181 173 CONECT 183 182 CONECT 184 182 185 CONECT 185 184 186 CONECT 186 185 187 CONECT 187 186 CONECT 188 189 190 144 CONECT 189 188 191 194 CONECT 190 188 192 CONECT 191 189 193 195 CONECT 192 190 193 197 CONECT 193 191 192 196 CONECT 194 189 CONECT 195 191 212 CONECT 196 193 201 CONECT 197 192 198 199 CONECT 198 197 200 CONECT 199 197 CONECT 200 198 CONECT 201 202 203 204 196 CONECT 202 201 CONECT 203 201 205 CONECT 204 201 CONECT 205 206 207 208 203 CONECT 206 205 CONECT 207 205 CONECT 208 205 209 CONECT 209 208 210 CONECT 210 209 211 CONECT 211 210 CONECT 212 213 214 195 CONECT 213 212 215 218 CONECT 214 212 216 CONECT 215 213 217 219 CONECT 216 214 217 221 CONECT 217 215 216 220 CONECT 218 213 CONECT 219 215 238 CONECT 220 217 CONECT 221 216 222 223 CONECT 222 221 224 CONECT 223 221 CONECT 224 222 225 CONECT 225 226 227 224 CONECT 226 225 228 231 CONECT 227 225 229 CONECT 228 226 230 232 CONECT 229 227 230 234 CONECT 230 228 229 233 CONECT 231 226 CONECT 232 228 CONECT 233 230 284 CONECT 234 229 235 236 CONECT 235 234 237 CONECT 236 234 CONECT 237 235 CONECT 238 239 240 219 CONECT 239 238 241 244 CONECT 240 238 242 CONECT 241 239 243 7 CONECT 242 240 243 246 CONECT 243 241 242 245 CONECT 244 239 CONECT 245 243 CONECT 246 242 247 CONECT 247 246 248 CONECT 248 249 250 247 CONECT 249 248 251 254 CONECT 250 248 252 CONECT 251 249 253 255 CONECT 252 250 253 257 CONECT 253 251 252 256 CONECT 254 249 CONECT 255 251 CONECT 256 253 CONECT 257 252 258 CONECT 258 257 CONECT 259 260 261 8 CONECT 260 259 262 265 CONECT 261 259 263 CONECT 262 260 264 266 CONECT 263 261 264 268 CONECT 264 262 263 267 CONECT 265 260 270 CONECT 266 262 CONECT 267 264 CONECT 268 263 269 CONECT 269 268 CONECT 270 271 272 265 CONECT 271 270 273 276 CONECT 272 270 274 CONECT 273 271 275 277 CONECT 274 272 275 279 CONECT 275 273 274 278 CONECT 276 271 281 CONECT 277 273 CONECT 278 275 CONECT 279 274 280 CONECT 280 279 CONECT 281 276 282 283 CONECT 282 281 CONECT 283 281 CONECT 284 285 286 287 233 CONECT 285 284 CONECT 286 284 CONECT 287 284 MASTER 0 0 0 0 0 0 0 0 287 0 598 0 END 3D PDB for HMDB0013471 (LPS core)COMPND HMDB0013471 HETATM 1 C1 UNL 1 -2.874 11.423 0.252 1.00 0.00 C HETATM 2 C2 UNL 1 -2.454 12.626 -0.545 1.00 0.00 C HETATM 3 C3 UNL 1 -2.029 12.283 -1.970 1.00 0.00 C HETATM 4 C4 UNL 1 -0.879 11.309 -1.966 1.00 0.00 C HETATM 5 C5 UNL 1 -0.448 10.987 -3.401 1.00 0.00 C HETATM 6 C6 UNL 1 0.648 9.970 -3.422 1.00 0.00 C HETATM 7 C7 UNL 1 1.874 10.461 -2.737 1.00 0.00 C HETATM 8 C8 UNL 1 2.957 9.387 -2.682 1.00 0.00 C HETATM 9 C9 UNL 1 4.158 10.003 -2.057 1.00 0.00 C HETATM 10 C10 UNL 1 5.326 9.065 -1.863 1.00 0.00 C HETATM 11 C11 UNL 1 4.930 8.007 -0.844 1.00 0.00 C HETATM 12 C12 UNL 1 6.072 7.041 -0.653 1.00 0.00 C HETATM 13 C13 UNL 1 5.993 6.060 0.407 1.00 0.00 C HETATM 14 C14 UNL 1 4.904 5.067 0.491 1.00 0.00 C HETATM 15 O1 UNL 1 4.885 4.060 -0.293 1.00 0.00 O HETATM 16 O2 UNL 1 3.922 5.202 1.400 1.00 0.00 O HETATM 17 C15 UNL 1 2.844 4.394 1.722 1.00 0.00 C HETATM 18 C16 UNL 1 1.513 4.984 1.467 1.00 0.00 C HETATM 19 C17 UNL 1 1.318 5.373 0.004 1.00 0.00 C HETATM 20 C18 UNL 1 -0.175 5.712 -0.154 1.00 0.00 C HETATM 21 C19 UNL 1 -0.473 6.180 -1.565 1.00 0.00 C HETATM 22 C20 UNL 1 -1.966 6.359 -1.752 1.00 0.00 C HETATM 23 C21 UNL 1 -2.277 6.963 -3.106 1.00 0.00 C HETATM 24 C22 UNL 1 -3.735 7.067 -3.415 1.00 0.00 C HETATM 25 C23 UNL 1 -4.446 5.743 -3.581 1.00 0.00 C HETATM 26 C24 UNL 1 -3.851 4.986 -4.754 1.00 0.00 C HETATM 27 C25 UNL 1 -4.495 3.648 -5.027 1.00 0.00 C HETATM 28 C26 UNL 1 -3.766 3.041 -6.238 1.00 0.00 C HETATM 29 C27 UNL 1 3.068 3.814 3.103 1.00 0.00 C HETATM 30 C28 UNL 1 2.068 3.064 3.778 1.00 0.00 C HETATM 31 O3 UNL 1 0.849 3.269 3.567 1.00 0.00 O HETATM 32 O4 UNL 1 2.240 2.061 4.733 1.00 0.00 O HETATM 33 C29 UNL 1 1.227 1.441 5.421 1.00 0.00 C HETATM 34 C30 UNL 1 0.940 -0.000 5.425 1.00 0.00 C HETATM 35 O5 UNL 1 -0.103 -0.149 6.433 1.00 0.00 O HETATM 36 P1 UNL 1 -1.288 -1.197 5.860 1.00 0.00 P HETATM 37 O6 UNL 1 -1.381 -1.197 4.369 1.00 0.00 O HETATM 38 O7 UNL 1 -2.769 -0.710 6.496 1.00 0.00 O HETATM 39 O8 UNL 1 -1.016 -2.780 6.492 1.00 0.00 O HETATM 40 C31 UNL 1 2.047 -0.834 6.069 1.00 0.00 C HETATM 41 C32 UNL 1 2.714 -1.552 4.898 1.00 0.00 C HETATM 42 O9 UNL 1 1.761 -2.332 4.256 1.00 0.00 O HETATM 43 C33 UNL 1 2.238 -2.963 3.060 1.00 0.00 C HETATM 44 C34 UNL 1 2.561 -1.833 2.163 1.00 0.00 C HETATM 45 O10 UNL 1 1.900 -0.728 2.391 1.00 0.00 O HETATM 46 O11 UNL 1 3.467 -1.817 1.154 1.00 0.00 O HETATM 47 C35 UNL 1 0.933 -3.679 2.578 1.00 0.00 C HETATM 48 C36 UNL 1 1.187 -5.124 2.247 1.00 0.00 C HETATM 49 O12 UNL 1 0.252 -5.761 1.602 1.00 0.00 O HETATM 50 C37 UNL 1 -0.329 -6.951 2.020 1.00 0.00 C HETATM 51 C38 UNL 1 0.737 -7.979 2.344 1.00 0.00 C HETATM 52 O13 UNL 1 1.941 -7.783 2.401 1.00 0.00 O HETATM 53 O14 UNL 1 0.352 -9.282 2.606 1.00 0.00 O HETATM 54 C39 UNL 1 -1.171 -7.458 0.909 1.00 0.00 C HETATM 55 C40 UNL 1 -2.434 -8.157 1.193 1.00 0.00 C HETATM 56 O15 UNL 1 -2.497 -9.261 0.356 1.00 0.00 O HETATM 57 C41 UNL 1 -3.681 -9.534 -0.319 1.00 0.00 C HETATM 58 C42 UNL 1 -3.349 -10.620 -1.269 1.00 0.00 C HETATM 59 O16 UNL 1 -4.148 -11.209 -2.016 1.00 0.00 O HETATM 60 O17 UNL 1 -2.017 -11.049 -1.369 1.00 0.00 O HETATM 61 C43 UNL 1 -4.103 -8.349 -1.196 1.00 0.00 C HETATM 62 C44 UNL 1 -5.543 -7.971 -0.999 1.00 0.00 C HETATM 63 O18 UNL 1 -6.056 -7.202 -2.045 1.00 0.00 O HETATM 64 P2 UNL 1 -7.020 -5.962 -1.506 1.00 0.00 P HETATM 65 O19 UNL 1 -6.717 -5.671 -0.056 1.00 0.00 O HETATM 66 O20 UNL 1 -8.690 -6.268 -1.700 1.00 0.00 O HETATM 67 O21 UNL 1 -6.746 -4.509 -2.374 1.00 0.00 O HETATM 68 C45 UNL 1 -7.190 -3.407 -1.643 1.00 0.00 C HETATM 69 C46 UNL 1 -6.920 -2.163 -2.457 1.00 0.00 C HETATM 70 N1 UNL 1 -7.362 -0.962 -1.741 1.00 0.00 N HETATM 71 C47 UNL 1 -6.393 -9.263 -0.947 1.00 0.00 C HETATM 72 O22 UNL 1 -7.742 -8.843 -0.755 1.00 0.00 O HETATM 73 C48 UNL 1 -5.927 -9.983 0.281 1.00 0.00 C HETATM 74 C49 UNL 1 -6.414 -11.412 0.404 1.00 0.00 C HETATM 75 O23 UNL 1 -6.206 -11.743 1.772 1.00 0.00 O HETATM 76 C50 UNL 1 -7.914 -11.407 0.204 1.00 0.00 C HETATM 77 O24 UNL 1 -8.387 -12.703 0.512 1.00 0.00 O HETATM 78 O25 UNL 1 -4.629 -9.770 0.601 1.00 0.00 O HETATM 79 C51 UNL 1 -2.498 -8.571 2.644 1.00 0.00 C HETATM 80 O26 UNL 1 -3.918 -8.706 2.873 1.00 0.00 O HETATM 81 C52 UNL 1 -1.989 -7.545 3.540 1.00 0.00 C HETATM 82 C53 UNL 1 -1.702 -8.045 4.973 1.00 0.00 C HETATM 83 O27 UNL 1 -1.621 -6.960 5.869 1.00 0.00 O HETATM 84 C54 UNL 1 -2.680 -9.012 5.501 1.00 0.00 C HETATM 85 O28 UNL 1 -3.974 -8.500 5.677 1.00 0.00 O HETATM 86 O29 UNL 1 -0.950 -6.730 3.195 1.00 0.00 O HETATM 87 C55 UNL 1 2.522 -5.011 1.437 1.00 0.00 C HETATM 88 O30 UNL 1 2.629 -5.828 0.416 1.00 0.00 O HETATM 89 C56 UNL 1 3.130 -5.490 -0.798 1.00 0.00 C HETATM 90 O31 UNL 1 3.782 -6.586 -1.337 1.00 0.00 O HETATM 91 C57 UNL 1 2.884 -7.701 -1.325 1.00 0.00 C HETATM 92 C58 UNL 1 3.663 -8.943 -1.644 1.00 0.00 C HETATM 93 O32 UNL 1 4.717 -8.970 -0.680 1.00 0.00 O HETATM 94 C59 UNL 1 2.844 -10.171 -1.297 1.00 0.00 C HETATM 95 O33 UNL 1 3.714 -11.273 -1.425 1.00 0.00 O HETATM 96 C60 UNL 1 1.790 -7.374 -2.280 1.00 0.00 C HETATM 97 O34 UNL 1 1.010 -8.419 -2.715 1.00 0.00 O HETATM 98 P3 UNL 1 1.070 -8.623 -4.405 1.00 0.00 P HETATM 99 O35 UNL 1 2.506 -8.870 -4.802 1.00 0.00 O HETATM 100 O36 UNL 1 0.130 -9.976 -4.822 1.00 0.00 O HETATM 101 O37 UNL 1 0.547 -7.239 -5.185 1.00 0.00 O HETATM 102 P4 UNL 1 1.702 -6.586 -6.225 1.00 0.00 P HETATM 103 O38 UNL 1 3.052 -7.248 -6.087 1.00 0.00 O HETATM 104 O39 UNL 1 1.195 -6.880 -7.832 1.00 0.00 O HETATM 105 O40 UNL 1 1.905 -4.948 -5.926 1.00 0.00 O HETATM 106 C61 UNL 1 3.064 -4.480 -6.488 1.00 0.00 C HETATM 107 C62 UNL 1 3.297 -3.021 -6.181 1.00 0.00 C HETATM 108 N2 UNL 1 2.234 -2.161 -6.661 1.00 0.00 N HETATM 109 C63 UNL 1 1.007 -6.177 -1.896 1.00 0.00 C HETATM 110 O41 UNL 1 0.114 -5.850 -2.882 1.00 0.00 O HETATM 111 C64 UNL 1 -0.725 -4.825 -2.802 1.00 0.00 C HETATM 112 O42 UNL 1 -1.981 -5.079 -2.088 1.00 0.00 O HETATM 113 C65 UNL 1 -2.227 -3.801 -1.552 1.00 0.00 C HETATM 114 C66 UNL 1 -3.506 -3.856 -0.760 1.00 0.00 C HETATM 115 O43 UNL 1 -3.391 -5.060 0.037 1.00 0.00 O HETATM 116 C67 UNL 1 -3.471 -2.835 0.445 1.00 0.00 C HETATM 117 O44 UNL 1 -4.512 -3.315 1.271 1.00 0.00 O HETATM 118 C68 UNL 1 -4.551 -2.776 2.539 1.00 0.00 C HETATM 119 O45 UNL 1 -5.810 -2.367 2.842 1.00 0.00 O HETATM 120 C69 UNL 1 -6.197 -2.361 4.154 1.00 0.00 C HETATM 121 C70 UNL 1 -5.886 -1.025 4.849 1.00 0.00 C HETATM 122 O46 UNL 1 -6.660 -0.094 4.173 1.00 0.00 O HETATM 123 C71 UNL 1 -6.322 -1.101 6.277 1.00 0.00 C HETATM 124 O47 UNL 1 -6.198 0.154 6.869 1.00 0.00 O HETATM 125 C72 UNL 1 -5.879 -3.547 4.987 1.00 0.00 C HETATM 126 O48 UNL 1 -6.965 -4.142 5.615 1.00 0.00 O HETATM 127 P5 UNL 1 -6.595 -4.658 7.182 1.00 0.00 P HETATM 128 O49 UNL 1 -7.225 -6.000 7.483 1.00 0.00 O HETATM 129 O50 UNL 1 -4.938 -4.725 7.457 1.00 0.00 O HETATM 130 O51 UNL 1 -7.246 -3.547 8.306 1.00 0.00 O HETATM 131 C73 UNL 1 -5.384 -4.624 3.985 1.00 0.00 C HETATM 132 O52 UNL 1 -5.146 -5.739 4.740 1.00 0.00 O HETATM 133 C74 UNL 1 -4.130 -3.998 3.418 1.00 0.00 C HETATM 134 O53 UNL 1 -3.435 -3.473 4.473 1.00 0.00 O HETATM 135 C75 UNL 1 -2.079 -2.678 -2.497 1.00 0.00 C HETATM 136 O54 UNL 1 -1.214 -1.664 -1.958 1.00 0.00 O HETATM 137 C76 UNL 1 -1.723 -2.880 -3.873 1.00 0.00 C HETATM 138 O55 UNL 1 -2.686 -2.644 -4.826 1.00 0.00 O HETATM 139 C77 UNL 1 -2.528 -2.926 -6.116 1.00 0.00 C HETATM 140 O56 UNL 1 -3.748 -3.614 -6.398 1.00 0.00 O HETATM 141 C78 UNL 1 -4.116 -3.407 -7.710 1.00 0.00 C HETATM 142 C79 UNL 1 -5.420 -3.954 -8.132 1.00 0.00 C HETATM 143 O57 UNL 1 -6.517 -3.295 -7.493 1.00 0.00 O HETATM 144 C80 UNL 1 -6.652 -1.976 -7.944 1.00 0.00 C HETATM 145 O58 UNL 1 -7.892 -1.855 -8.540 1.00 0.00 O HETATM 146 C81 UNL 1 -8.916 -1.742 -7.658 1.00 0.00 C HETATM 147 C82 UNL 1 -10.259 -1.599 -8.393 1.00 0.00 C HETATM 148 O59 UNL 1 -10.501 -2.709 -9.158 1.00 0.00 O HETATM 149 C83 UNL 1 -8.842 -0.598 -6.705 1.00 0.00 C HETATM 150 O60 UNL 1 -9.769 0.433 -7.023 1.00 0.00 O HETATM 151 C84 UNL 1 -7.503 0.039 -6.634 1.00 0.00 C HETATM 152 O61 UNL 1 -7.405 1.203 -7.419 1.00 0.00 O HETATM 153 C85 UNL 1 -6.413 -0.921 -6.942 1.00 0.00 C HETATM 154 O62 UNL 1 -5.937 -1.415 -5.722 1.00 0.00 O HETATM 155 C86 UNL 1 -2.921 -3.633 -8.587 1.00 0.00 C HETATM 156 O63 UNL 1 -3.354 -3.880 -9.850 1.00 0.00 O HETATM 157 C87 UNL 1 -2.258 -2.138 -8.513 1.00 0.00 C HETATM 158 O64 UNL 1 -1.093 -2.217 -9.164 1.00 0.00 O HETATM 159 C88 UNL 1 -0.823 -2.595 -10.369 1.00 0.00 C HETATM 160 O65 UNL 1 -0.789 -1.682 -11.475 1.00 0.00 O HETATM 161 C89 UNL 1 -0.758 -2.512 -12.604 1.00 0.00 C HETATM 162 C90 UNL 1 -2.128 -2.527 -13.285 1.00 0.00 C HETATM 163 O66 UNL 1 -1.969 -3.395 -14.397 1.00 0.00 O HETATM 164 C91 UNL 1 -0.263 -3.887 -12.529 1.00 0.00 C HETATM 165 O67 UNL 1 -1.360 -4.767 -12.719 1.00 0.00 O HETATM 166 C92 UNL 1 0.544 -4.353 -11.333 1.00 0.00 C HETATM 167 O68 UNL 1 -0.013 -5.478 -10.717 1.00 0.00 O HETATM 168 C93 UNL 1 0.641 -3.191 -10.410 1.00 0.00 C HETATM 169 O69 UNL 1 1.438 -2.237 -10.987 1.00 0.00 O HETATM 170 C94 UNL 1 2.142 -1.327 -10.329 1.00 0.00 C HETATM 171 O70 UNL 1 1.929 -0.085 -10.977 1.00 0.00 O HETATM 172 C95 UNL 1 2.506 -0.076 -12.236 1.00 0.00 C HETATM 173 C96 UNL 1 1.625 0.583 -13.253 1.00 0.00 C HETATM 174 O71 UNL 1 2.232 0.523 -14.525 1.00 0.00 O HETATM 175 C97 UNL 1 2.998 -1.394 -12.740 1.00 0.00 C HETATM 176 O72 UNL 1 3.761 -1.099 -13.903 1.00 0.00 O HETATM 177 C98 UNL 1 3.992 -2.037 -11.780 1.00 0.00 C HETATM 178 O73 UNL 1 3.959 -3.420 -11.797 1.00 0.00 O HETATM 179 C99 UNL 1 3.702 -1.492 -10.410 1.00 0.00 C HETATM 180 O74 UNL 1 4.178 -0.208 -10.268 1.00 0.00 O HETATM 181 CA0 UNL 1 4.791 0.117 -9.100 1.00 0.00 C HETATM 182 O75 UNL 1 4.070 1.124 -8.399 1.00 0.00 O HETATM 183 CA1 UNL 1 4.256 2.380 -8.900 1.00 0.00 C HETATM 184 CA2 UNL 1 2.891 3.126 -8.992 1.00 0.00 C HETATM 185 O76 UNL 1 2.349 3.241 -7.731 1.00 0.00 O HETATM 186 CA3 UNL 1 4.920 2.524 -10.216 1.00 0.00 C HETATM 187 O77 UNL 1 5.279 3.903 -10.340 1.00 0.00 O HETATM 188 CA4 UNL 1 6.172 1.752 -10.359 1.00 0.00 C HETATM 189 O78 UNL 1 6.342 1.201 -11.632 1.00 0.00 O HETATM 190 CA5 UNL 1 6.201 0.619 -9.315 1.00 0.00 C HETATM 191 N3 UNL 1 6.848 1.095 -8.127 1.00 0.00 N HETATM 192 CA6 UNL 1 8.246 0.874 -7.927 1.00 0.00 C HETATM 193 CA7 UNL 1 8.896 1.395 -6.695 1.00 0.00 C HETATM 194 O79 UNL 1 8.914 0.254 -8.780 1.00 0.00 O HETATM 195 CA8 UNL 1 -2.301 -1.801 -7.087 1.00 0.00 C HETATM 196 O80 UNL 1 -3.081 -0.716 -6.748 1.00 0.00 O HETATM 197 CA9 UNL 1 -1.211 -4.353 -4.115 1.00 0.00 C HETATM 198 O81 UNL 1 -2.306 -5.137 -4.482 1.00 0.00 O HETATM 199 CB0 UNL 1 2.156 -5.042 -1.893 1.00 0.00 C HETATM 200 O82 UNL 1 2.784 -5.226 -3.090 1.00 0.00 O HETATM 201 CB1 UNL 1 3.522 -4.913 2.557 1.00 0.00 C HETATM 202 CB2 UNL 1 4.963 -4.948 2.177 1.00 0.00 C HETATM 203 O83 UNL 1 5.666 -4.758 3.428 1.00 0.00 O HETATM 204 CB3 UNL 1 5.368 -6.395 1.847 1.00 0.00 C HETATM 205 O84 UNL 1 6.735 -6.516 1.690 1.00 0.00 O HETATM 206 O85 UNL 1 3.256 -3.766 3.337 1.00 0.00 O HETATM 207 O86 UNL 1 2.843 -0.038 6.773 1.00 0.00 O HETATM 208 CB4 UNL 1 2.393 1.046 7.493 1.00 0.00 C HETATM 209 O87 UNL 1 3.580 1.812 7.669 1.00 0.00 O HETATM 210 CB5 UNL 1 4.020 1.986 8.924 1.00 0.00 C HETATM 211 CB6 UNL 1 5.348 2.816 8.764 1.00 0.00 C HETATM 212 O88 UNL 1 6.224 2.047 8.013 1.00 0.00 O HETATM 213 CB7 UNL 1 6.406 2.490 6.737 1.00 0.00 C HETATM 214 O89 UNL 1 7.370 1.712 6.093 1.00 0.00 O HETATM 215 P6 UNL 1 6.808 1.139 4.615 1.00 0.00 P HETATM 216 O90 UNL 1 7.492 -0.159 4.313 1.00 0.00 O HETATM 217 O91 UNL 1 5.122 0.929 4.650 1.00 0.00 O HETATM 218 O92 UNL 1 7.123 2.281 3.428 1.00 0.00 O HETATM 219 CB8 UNL 1 6.981 3.933 6.754 1.00 0.00 C HETATM 220 N4 UNL 1 8.237 3.867 7.455 1.00 0.00 N HETATM 221 CB9 UNL 1 9.453 3.678 6.713 1.00 0.00 C HETATM 222 O93 UNL 1 9.447 3.552 5.462 1.00 0.00 O HETATM 223 CC0 UNL 1 10.734 3.630 7.436 1.00 0.00 C HETATM 224 CC1 UNL 1 11.933 3.173 6.760 1.00 0.00 C HETATM 225 O94 UNL 1 13.007 3.218 7.675 1.00 0.00 O HETATM 226 CC2 UNL 1 12.402 3.886 5.526 1.00 0.00 C HETATM 227 CC3 UNL 1 13.699 3.279 5.010 1.00 0.00 C HETATM 228 CC4 UNL 1 13.611 1.857 4.611 1.00 0.00 C HETATM 229 CC5 UNL 1 12.712 1.587 3.410 1.00 0.00 C HETATM 230 CC6 UNL 1 13.282 2.287 2.191 1.00 0.00 C HETATM 231 CC7 UNL 1 12.395 2.018 1.003 1.00 0.00 C HETATM 232 CC8 UNL 1 12.971 2.690 -0.231 1.00 0.00 C HETATM 233 CC9 UNL 1 12.148 2.483 -1.468 1.00 0.00 C HETATM 234 CD0 UNL 1 10.752 3.024 -1.361 1.00 0.00 C HETATM 235 CD1 UNL 1 10.758 4.515 -1.084 1.00 0.00 C HETATM 236 CD2 UNL 1 9.378 5.087 -0.965 1.00 0.00 C HETATM 237 CD3 UNL 1 6.003 4.852 7.384 1.00 0.00 C HETATM 238 O95 UNL 1 5.285 5.524 6.331 1.00 0.00 O HETATM 239 CD4 UNL 1 5.249 6.904 6.190 1.00 0.00 C HETATM 240 O96 UNL 1 5.879 7.617 7.001 1.00 0.00 O HETATM 241 CD5 UNL 1 4.434 7.419 5.067 1.00 0.00 C HETATM 242 CD6 UNL 1 4.381 8.912 4.982 1.00 0.00 C HETATM 243 O97 UNL 1 3.873 9.508 6.110 1.00 0.00 O HETATM 244 CD7 UNL 1 3.557 9.309 3.776 1.00 0.00 C HETATM 245 CD8 UNL 1 2.152 8.802 3.791 1.00 0.00 C HETATM 246 CD9 UNL 1 1.310 9.242 4.949 1.00 0.00 C HETATM 247 CE0 UNL 1 -0.089 8.647 4.769 1.00 0.00 C HETATM 248 CE1 UNL 1 -1.017 9.059 5.870 1.00 0.00 C HETATM 249 CE2 UNL 1 -0.502 8.597 7.194 1.00 0.00 C HETATM 250 CE3 UNL 1 -1.397 9.023 8.337 1.00 0.00 C HETATM 251 CE4 UNL 1 -0.825 8.540 9.641 1.00 0.00 C HETATM 252 CE5 UNL 1 -0.700 7.050 9.733 1.00 0.00 C HETATM 253 CE6 UNL 1 -2.015 6.344 9.614 1.00 0.00 C HETATM 254 CE7 UNL 1 -2.904 6.825 10.758 1.00 0.00 C HETATM 255 CE8 UNL 1 4.977 4.136 8.183 1.00 0.00 C HETATM 256 O98 UNL 1 4.691 4.983 9.288 1.00 0.00 O HETATM 257 CE9 UNL 1 1.336 1.898 6.934 1.00 0.00 C HETATM 258 N5 UNL 1 0.025 1.861 7.464 1.00 0.00 N HETATM 259 CF0 UNL 1 -1.019 2.701 7.048 1.00 0.00 C HETATM 260 O99 UNL 1 -0.748 3.579 6.127 1.00 0.00 O HETATM 261 CF1 UNL 1 -2.376 2.682 7.522 1.00 0.00 C HETATM 262 CF2 UNL 1 -3.485 3.130 6.659 1.00 0.00 C HETATM 263 CF3 UNL 1 -3.793 2.407 5.387 1.00 0.00 C HETATM 264 CF4 UNL 1 -2.735 2.341 4.398 1.00 0.00 C HETATM 265 CF5 UNL 1 -3.020 1.599 3.056 1.00 0.00 C HETATM 266 CF6 UNL 1 -1.712 1.737 2.361 1.00 0.00 C HETATM 267 CF7 UNL 1 -1.441 1.089 1.061 1.00 0.00 C HETATM 268 CF8 UNL 1 -0.002 1.433 0.672 1.00 0.00 C HETATM 269 CF9 UNL 1 0.532 0.789 -0.542 1.00 0.00 C HETATM 270 CG0 UNL 1 1.988 1.196 -0.731 1.00 0.00 C HETATM 271 CG1 UNL 1 2.625 0.576 -1.945 1.00 0.00 C HETATM 272 CG2 UNL 1 4.090 1.009 -2.040 1.00 0.00 C HETATM 273 CG3 UNL 1 4.711 0.418 -3.266 1.00 0.00 C HETATM 274 OA0 UNL 1 -4.723 3.187 7.375 1.00 0.00 O HETATM 275 CG4 UNL 1 -5.310 4.412 7.572 1.00 0.00 C HETATM 276 OA1 UNL 1 -4.796 5.496 7.129 1.00 0.00 O HETATM 277 CG5 UNL 1 -6.585 4.586 8.315 1.00 0.00 C HETATM 278 CG6 UNL 1 -7.194 3.206 8.488 1.00 0.00 C HETATM 279 CG7 UNL 1 -8.492 3.223 9.264 1.00 0.00 C HETATM 280 CG8 UNL 1 -9.081 1.840 9.412 1.00 0.00 C HETATM 281 CG9 UNL 1 -9.444 1.191 8.111 1.00 0.00 C HETATM 282 CH0 UNL 1 -9.996 -0.205 8.336 1.00 0.00 C HETATM 283 CH1 UNL 1 -10.391 -0.801 7.025 1.00 0.00 C HETATM 284 CH2 UNL 1 -10.949 -2.193 7.185 1.00 0.00 C HETATM 285 CH3 UNL 1 -11.389 -2.796 5.891 1.00 0.00 C HETATM 286 CH4 UNL 1 -11.940 -4.197 6.066 1.00 0.00 C HETATM 287 CH5 UNL 1 -12.399 -4.773 4.746 1.00 0.00 C HETATM 288 H1 UNL 1 -3.674 11.737 0.958 1.00 0.00 H HETATM 289 H2 UNL 1 -2.057 11.037 0.896 1.00 0.00 H HETATM 290 H3 UNL 1 -3.314 10.659 -0.410 1.00 0.00 H HETATM 291 H4 UNL 1 -1.731 13.237 -0.013 1.00 0.00 H HETATM 292 H5 UNL 1 -3.366 13.275 -0.672 1.00 0.00 H HETATM 293 H6 UNL 1 -2.939 11.858 -2.453 1.00 0.00 H HETATM 294 H7 UNL 1 -1.811 13.240 -2.470 1.00 0.00 H HETATM 295 H8 UNL 1 -0.088 11.763 -1.368 1.00 0.00 H HETATM 296 H9 UNL 1 -1.256 10.392 -1.452 1.00 0.00 H HETATM 297 H10 UNL 1 -1.370 10.671 -3.935 1.00 0.00 H HETATM 298 H11 UNL 1 -0.159 11.963 -3.848 1.00 0.00 H HETATM 299 H12 UNL 1 0.272 9.010 -3.066 1.00 0.00 H HETATM 300 H13 UNL 1 0.862 9.797 -4.535 1.00 0.00 H HETATM 301 H14 UNL 1 1.641 10.827 -1.729 1.00 0.00 H HETATM 302 H15 UNL 1 2.298 11.315 -3.306 1.00 0.00 H HETATM 303 H16 UNL 1 2.597 8.455 -2.266 1.00 0.00 H HETATM 304 H17 UNL 1 3.213 9.148 -3.760 1.00 0.00 H HETATM 305 H18 UNL 1 3.822 10.407 -1.046 1.00 0.00 H HETATM 306 H19 UNL 1 4.490 10.866 -2.678 1.00 0.00 H HETATM 307 H20 UNL 1 6.220 9.642 -1.585 1.00 0.00 H HETATM 308 H21 UNL 1 5.468 8.528 -2.813 1.00 0.00 H HETATM 309 H22 UNL 1 4.098 7.440 -1.295 1.00 0.00 H HETATM 310 H23 UNL 1 4.631 8.394 0.118 1.00 0.00 H HETATM 311 H24 UNL 1 6.964 7.717 -0.444 1.00 0.00 H HETATM 312 H25 UNL 1 6.363 6.581 -1.646 1.00 0.00 H HETATM 313 H26 UNL 1 5.982 6.629 1.411 1.00 0.00 H HETATM 314 H27 UNL 1 6.966 5.471 0.539 1.00 0.00 H HETATM 315 H28 UNL 1 2.977 3.475 1.023 1.00 0.00 H HETATM 316 H29 UNL 1 0.651 4.423 1.828 1.00 0.00 H HETATM 317 H30 UNL 1 1.475 5.982 2.006 1.00 0.00 H HETATM 318 H31 UNL 1 1.878 6.263 -0.228 1.00 0.00 H HETATM 319 H32 UNL 1 1.492 4.479 -0.601 1.00 0.00 H HETATM 320 H33 UNL 1 -0.783 4.799 0.021 1.00 0.00 H HETATM 321 H34 UNL 1 -0.513 6.476 0.548 1.00 0.00 H HETATM 322 H35 UNL 1 0.014 5.558 -2.318 1.00 0.00 H HETATM 323 H36 UNL 1 -0.029 7.220 -1.655 1.00 0.00 H HETATM 324 H37 UNL 1 -2.303 7.095 -0.995 1.00 0.00 H HETATM 325 H38 UNL 1 -2.552 5.451 -1.560 1.00 0.00 H HETATM 326 H39 UNL 1 -1.896 8.033 -3.140 1.00 0.00 H HETATM 327 H40 UNL 1 -1.737 6.392 -3.877 1.00 0.00 H HETATM 328 H41 UNL 1 -3.829 7.641 -4.365 1.00 0.00 H HETATM 329 H42 UNL 1 -4.244 7.612 -2.564 1.00 0.00 H HETATM 330 H43 UNL 1 -4.407 5.185 -2.650 1.00 0.00 H HETATM 331 H44 UNL 1 -5.496 5.978 -3.813 1.00 0.00 H HETATM 332 H45 UNL 1 -3.885 5.587 -5.687 1.00 0.00 H HETATM 333 H46 UNL 1 -2.775 4.772 -4.464 1.00 0.00 H HETATM 334 H47 UNL 1 -5.566 3.744 -5.335 1.00 0.00 H HETATM 335 H48 UNL 1 -4.359 3.018 -4.149 1.00 0.00 H HETATM 336 H49 UNL 1 -3.958 1.981 -6.321 1.00 0.00 H HETATM 337 H50 UNL 1 -2.696 3.213 -6.058 1.00 0.00 H HETATM 338 H51 UNL 1 -4.041 3.604 -7.148 1.00 0.00 H HETATM 339 H52 UNL 1 3.543 4.649 3.685 1.00 0.00 H HETATM 340 H53 UNL 1 3.968 3.117 2.967 1.00 0.00 H HETATM 341 H54 UNL 1 0.310 1.932 5.074 1.00 0.00 H HETATM 342 H55 UNL 1 0.580 -0.400 4.510 1.00 0.00 H HETATM 343 H56 UNL 1 -2.909 -1.042 7.407 1.00 0.00 H HETATM 344 H57 UNL 1 -0.292 -3.158 5.936 1.00 0.00 H HETATM 345 H58 UNL 1 1.647 -1.648 6.717 1.00 0.00 H HETATM 346 H59 UNL 1 3.108 -0.743 4.264 1.00 0.00 H HETATM 347 H60 UNL 1 3.514 -2.211 5.285 1.00 0.00 H HETATM 348 H61 UNL 1 4.456 -1.957 1.197 1.00 0.00 H HETATM 349 H62 UNL 1 0.536 -3.114 1.712 1.00 0.00 H HETATM 350 H63 UNL 1 0.188 -3.620 3.390 1.00 0.00 H HETATM 351 H64 UNL 1 1.514 -5.578 3.226 1.00 0.00 H HETATM 352 H65 UNL 1 0.067 -9.937 1.869 1.00 0.00 H HETATM 353 H66 UNL 1 -0.513 -8.215 0.344 1.00 0.00 H HETATM 354 H67 UNL 1 -1.357 -6.706 0.098 1.00 0.00 H HETATM 355 H68 UNL 1 -3.374 -7.582 1.017 1.00 0.00 H HETATM 356 H69 UNL 1 -1.391 -10.618 -2.051 1.00 0.00 H HETATM 357 H70 UNL 1 -3.409 -7.518 -1.065 1.00 0.00 H HETATM 358 H71 UNL 1 -4.016 -8.625 -2.290 1.00 0.00 H HETATM 359 H72 UNL 1 -5.771 -7.437 -0.063 1.00 0.00 H HETATM 360 H73 UNL 1 -8.892 -6.780 -2.514 1.00 0.00 H HETATM 361 H74 UNL 1 -8.291 -3.520 -1.532 1.00 0.00 H HETATM 362 H75 UNL 1 -6.704 -3.306 -0.664 1.00 0.00 H HETATM 363 H76 UNL 1 -7.455 -2.171 -3.431 1.00 0.00 H HETATM 364 H77 UNL 1 -5.851 -2.060 -2.638 1.00 0.00 H HETATM 365 H78 UNL 1 -6.606 -0.644 -1.056 1.00 0.00 H HETATM 366 H79 UNL 1 -7.392 -0.167 -2.448 1.00 0.00 H HETATM 367 H80 UNL 1 -6.399 -9.801 -1.878 1.00 0.00 H HETATM 368 H81 UNL 1 -8.235 -8.931 -1.648 1.00 0.00 H HETATM 369 H82 UNL 1 -6.514 -9.462 1.130 1.00 0.00 H HETATM 370 H83 UNL 1 -5.950 -12.130 -0.261 1.00 0.00 H HETATM 371 H84 UNL 1 -5.292 -12.138 1.810 1.00 0.00 H HETATM 372 H85 UNL 1 -8.452 -10.721 0.884 1.00 0.00 H HETATM 373 H86 UNL 1 -8.180 -11.128 -0.825 1.00 0.00 H HETATM 374 H87 UNL 1 -9.251 -12.746 0.030 1.00 0.00 H HETATM 375 H88 UNL 1 -2.146 -9.620 2.821 1.00 0.00 H HETATM 376 H89 UNL 1 -4.148 -9.591 3.161 1.00 0.00 H HETATM 377 H90 UNL 1 -2.858 -6.824 3.733 1.00 0.00 H HETATM 378 H91 UNL 1 -0.686 -8.501 5.015 1.00 0.00 H HETATM 379 H92 UNL 1 -1.984 -7.228 6.755 1.00 0.00 H HETATM 380 H93 UNL 1 -2.672 -10.003 5.019 1.00 0.00 H HETATM 381 H94 UNL 1 -2.329 -9.229 6.564 1.00 0.00 H HETATM 382 H95 UNL 1 -4.653 -9.210 5.704 1.00 0.00 H HETATM 383 H96 UNL 1 2.608 -3.974 0.976 1.00 0.00 H HETATM 384 H97 UNL 1 3.792 -4.610 -0.693 1.00 0.00 H HETATM 385 H98 UNL 1 2.500 -7.772 -0.301 1.00 0.00 H HETATM 386 H99 UNL 1 4.126 -8.980 -2.621 1.00 0.00 H HETATM 387 HA0 UNL 1 4.277 -9.010 0.200 1.00 0.00 H HETATM 388 HA1 UNL 1 2.448 -10.133 -0.268 1.00 0.00 H HETATM 389 HA2 UNL 1 1.969 -10.296 -1.948 1.00 0.00 H HETATM 390 HA3 UNL 1 3.730 -11.592 -2.365 1.00 0.00 H HETATM 391 HA4 UNL 1 2.370 -7.055 -3.242 1.00 0.00 H HETATM 392 HA5 UNL 1 -0.285 -9.769 -5.697 1.00 0.00 H HETATM 393 HA6 UNL 1 1.654 -6.309 -8.485 1.00 0.00 H HETATM 394 HA7 UNL 1 3.968 -5.021 -6.143 1.00 0.00 H HETATM 395 HA8 UNL 1 3.002 -4.614 -7.598 1.00 0.00 H HETATM 396 HA9 UNL 1 4.214 -2.743 -6.739 1.00 0.00 H HETATM 397 HB0 UNL 1 3.475 -2.820 -5.127 1.00 0.00 H HETATM 398 HB1 UNL 1 2.551 -1.170 -6.476 1.00 0.00 H HETATM 399 HB2 UNL 1 1.356 -2.303 -6.089 1.00 0.00 H HETATM 400 HB3 UNL 1 0.658 -5.991 -0.902 1.00 0.00 H HETATM 401 HB4 UNL 1 -0.361 -3.999 -2.131 1.00 0.00 H HETATM 402 HB5 UNL 1 -1.415 -3.698 -0.767 1.00 0.00 H HETATM 403 HB6 UNL 1 -4.360 -3.729 -1.297 1.00 0.00 H HETATM 404 HB7 UNL 1 -4.176 -5.049 0.607 1.00 0.00 H HETATM 405 HB8 UNL 1 -3.774 -1.865 0.071 1.00 0.00 H HETATM 406 HB9 UNL 1 -2.485 -2.884 0.920 1.00 0.00 H HETATM 407 HC0 UNL 1 -3.746 -2.019 2.606 1.00 0.00 H HETATM 408 HC1 UNL 1 -7.347 -2.343 4.119 1.00 0.00 H HETATM 409 HC2 UNL 1 -4.806 -0.781 4.718 1.00 0.00 H HETATM 410 HC3 UNL 1 -6.946 0.657 4.744 1.00 0.00 H HETATM 411 HC4 UNL 1 -5.653 -1.756 6.893 1.00 0.00 H HETATM 412 HC5 UNL 1 -7.344 -1.503 6.309 1.00 0.00 H HETATM 413 HC6 UNL 1 -6.355 0.043 7.859 1.00 0.00 H HETATM 414 HC7 UNL 1 -5.051 -3.413 5.708 1.00 0.00 H HETATM 415 HC8 UNL 1 -4.704 -5.281 8.238 1.00 0.00 H HETATM 416 HC9 UNL 1 -6.631 -3.408 9.060 1.00 0.00 H HETATM 417 HD0 UNL 1 -6.122 -4.740 3.171 1.00 0.00 H HETATM 418 HD1 UNL 1 -6.042 -6.130 4.991 1.00 0.00 H HETATM 419 HD2 UNL 1 -3.599 -4.738 2.834 1.00 0.00 H HETATM 420 HD3 UNL 1 -2.731 -4.077 4.796 1.00 0.00 H HETATM 421 HD4 UNL 1 -3.127 -2.129 -2.546 1.00 0.00 H HETATM 422 HD5 UNL 1 -1.620 -0.788 -2.178 1.00 0.00 H HETATM 423 HD6 UNL 1 -0.772 -2.427 -4.244 1.00 0.00 H HETATM 424 HD7 UNL 1 -1.681 -3.666 -6.285 1.00 0.00 H HETATM 425 HD8 UNL 1 -4.287 -2.261 -7.740 1.00 0.00 H HETATM 426 HD9 UNL 1 -5.553 -3.711 -9.229 1.00 0.00 H HETATM 427 HE0 UNL 1 -5.518 -5.051 -8.054 1.00 0.00 H HETATM 428 HE1 UNL 1 -5.873 -1.824 -8.779 1.00 0.00 H HETATM 429 HE2 UNL 1 -8.943 -2.663 -7.045 1.00 0.00 H HETATM 430 HE3 UNL 1 -10.234 -0.648 -8.941 1.00 0.00 H HETATM 431 HE4 UNL 1 -11.045 -1.440 -7.592 1.00 0.00 H HETATM 432 HE5 UNL 1 -11.161 -3.272 -8.660 1.00 0.00 H HETATM 433 HE6 UNL 1 -9.160 -0.899 -5.663 1.00 0.00 H HETATM 434 HE7 UNL 1 -9.556 1.253 -6.508 1.00 0.00 H HETATM 435 HE8 UNL 1 -7.389 0.425 -5.568 1.00 0.00 H HETATM 436 HE9 UNL 1 -7.366 2.025 -6.850 1.00 0.00 H HETATM 437 HF0 UNL 1 -5.550 -0.275 -7.323 1.00 0.00 H HETATM 438 HF1 UNL 1 -6.171 -0.832 -4.972 1.00 0.00 H HETATM 439 HF2 UNL 1 -2.205 -4.267 -8.129 1.00 0.00 H HETATM 440 HF3 UNL 1 -3.858 -3.140 -10.258 1.00 0.00 H HETATM 441 HF4 UNL 1 -3.056 -1.721 -9.153 1.00 0.00 H HETATM 442 HF5 UNL 1 -1.521 -3.337 -10.837 1.00 0.00 H HETATM 443 HF6 UNL 1 -0.115 -1.952 -13.338 1.00 0.00 H HETATM 444 HF7 UNL 1 -2.432 -1.568 -13.687 1.00 0.00 H HETATM 445 HF8 UNL 1 -2.908 -2.962 -12.654 1.00 0.00 H HETATM 446 HF9 UNL 1 -2.749 -3.962 -14.544 1.00 0.00 H HETATM 447 HG0 UNL 1 0.391 -4.094 -13.433 1.00 0.00 H HETATM 448 HG1 UNL 1 -1.338 -5.465 -12.052 1.00 0.00 H HETATM 449 HG2 UNL 1 1.557 -4.650 -11.656 1.00 0.00 H HETATM 450 HG3 UNL 1 -0.750 -5.151 -10.109 1.00 0.00 H HETATM 451 HG4 UNL 1 0.834 -3.376 -9.386 1.00 0.00 H HETATM 452 HG5 UNL 1 1.979 -1.210 -9.260 1.00 0.00 H HETATM 453 HG6 UNL 1 3.437 0.581 -12.221 1.00 0.00 H HETATM 454 HG7 UNL 1 0.624 0.163 -13.331 1.00 0.00 H HETATM 455 HG8 UNL 1 1.451 1.673 -12.997 1.00 0.00 H HETATM 456 HG9 UNL 1 1.617 0.054 -15.137 1.00 0.00 H HETATM 457 HH0 UNL 1 2.224 -2.087 -13.099 1.00 0.00 H HETATM 458 HH1 UNL 1 4.311 -1.938 -14.073 1.00 0.00 H HETATM 459 HH2 UNL 1 5.021 -1.693 -12.039 1.00 0.00 H HETATM 460 HH3 UNL 1 4.361 -3.744 -10.947 1.00 0.00 H HETATM 461 HH4 UNL 1 3.922 -2.155 -9.578 1.00 0.00 H HETATM 462 HH5 UNL 1 4.815 -0.750 -8.433 1.00 0.00 H HETATM 463 HH6 UNL 1 4.801 3.037 -8.156 1.00 0.00 H HETATM 464 HH7 UNL 1 3.147 4.142 -9.352 1.00 0.00 H HETATM 465 HH8 UNL 1 2.246 2.652 -9.719 1.00 0.00 H HETATM 466 HH9 UNL 1 1.363 3.382 -7.708 1.00 0.00 H HETATM 467 HI0 UNL 1 4.192 2.407 -11.064 1.00 0.00 H HETATM 468 HI1 UNL 1 5.338 4.263 -9.433 1.00 0.00 H HETATM 469 HI2 UNL 1 7.034 2.403 -10.105 1.00 0.00 H HETATM 470 HI3 UNL 1 7.195 1.537 -11.990 1.00 0.00 H HETATM 471 HI4 UNL 1 6.812 -0.166 -9.775 1.00 0.00 H HETATM 472 HI5 UNL 1 6.329 1.606 -7.350 1.00 0.00 H HETATM 473 HI6 UNL 1 9.885 0.956 -6.495 1.00 0.00 H HETATM 474 HI7 UNL 1 8.236 1.126 -5.833 1.00 0.00 H HETATM 475 HI8 UNL 1 8.966 2.509 -6.673 1.00 0.00 H HETATM 476 HI9 UNL 1 -1.212 -1.397 -6.864 1.00 0.00 H HETATM 477 HJ0 UNL 1 -2.805 -0.380 -5.859 1.00 0.00 H HETATM 478 HJ1 UNL 1 -0.418 -4.355 -4.856 1.00 0.00 H HETATM 479 HJ2 UNL 1 -2.070 -5.808 -5.190 1.00 0.00 H HETATM 480 HJ3 UNL 1 1.619 -4.151 -1.690 1.00 0.00 H HETATM 481 HJ4 UNL 1 3.128 -4.441 -3.520 1.00 0.00 H HETATM 482 HJ5 UNL 1 3.330 -5.739 3.261 1.00 0.00 H HETATM 483 HJ6 UNL 1 5.340 -4.220 1.493 1.00 0.00 H HETATM 484 HJ7 UNL 1 5.205 -5.392 4.014 1.00 0.00 H HETATM 485 HJ8 UNL 1 4.829 -6.844 1.026 1.00 0.00 H HETATM 486 HJ9 UNL 1 5.072 -6.995 2.755 1.00 0.00 H HETATM 487 HK0 UNL 1 6.890 -7.286 1.098 1.00 0.00 H HETATM 488 HK1 UNL 1 2.105 0.716 8.510 1.00 0.00 H HETATM 489 HK2 UNL 1 3.373 2.522 9.639 1.00 0.00 H HETATM 490 HK3 UNL 1 4.318 1.034 9.386 1.00 0.00 H HETATM 491 HK4 UNL 1 5.800 2.965 9.758 1.00 0.00 H HETATM 492 HK5 UNL 1 5.517 2.553 6.112 1.00 0.00 H HETATM 493 HK6 UNL 1 4.871 0.725 3.712 1.00 0.00 H HETATM 494 HK7 UNL 1 6.412 2.356 2.755 1.00 0.00 H HETATM 495 HK8 UNL 1 7.177 4.141 5.693 1.00 0.00 H HETATM 496 HK9 UNL 1 8.315 3.950 8.507 1.00 0.00 H HETATM 497 HL0 UNL 1 10.624 3.030 8.396 1.00 0.00 H HETATM 498 HL1 UNL 1 10.927 4.671 7.865 1.00 0.00 H HETATM 499 HL2 UNL 1 11.829 2.072 6.551 1.00 0.00 H HETATM 500 HL3 UNL 1 12.641 3.150 8.580 1.00 0.00 H HETATM 501 HL4 UNL 1 11.641 3.704 4.746 1.00 0.00 H HETATM 502 HL5 UNL 1 12.454 4.978 5.676 1.00 0.00 H HETATM 503 HL6 UNL 1 14.130 3.928 4.207 1.00 0.00 H HETATM 504 HL7 UNL 1 14.422 3.347 5.847 1.00 0.00 H HETATM 505 HL8 UNL 1 14.619 1.462 4.332 1.00 0.00 H HETATM 506 HL9 UNL 1 13.238 1.245 5.448 1.00 0.00 H HETATM 507 HM0 UNL 1 12.744 0.504 3.202 1.00 0.00 H HETATM 508 HM1 UNL 1 11.681 1.897 3.557 1.00 0.00 H HETATM 509 HM2 UNL 1 14.265 1.826 1.945 1.00 0.00 H HETATM 510 HM3 UNL 1 13.298 3.370 2.333 1.00 0.00 H HETATM 511 HM4 UNL 1 12.271 0.936 0.799 1.00 0.00 H HETATM 512 HM5 UNL 1 11.385 2.440 1.129 1.00 0.00 H HETATM 513 HM6 UNL 1 13.124 3.752 -0.072 1.00 0.00 H HETATM 514 HM7 UNL 1 13.964 2.201 -0.422 1.00 0.00 H HETATM 515 HM8 UNL 1 12.167 1.436 -1.841 1.00 0.00 H HETATM 516 HM9 UNL 1 12.652 3.080 -2.276 1.00 0.00 H HETATM 517 HN0 UNL 1 10.291 2.892 -2.386 1.00 0.00 H HETATM 518 HN1 UNL 1 10.148 2.498 -0.610 1.00 0.00 H HETATM 519 HN2 UNL 1 11.259 4.695 -0.084 1.00 0.00 H HETATM 520 HN3 UNL 1 11.346 5.077 -1.827 1.00 0.00 H HETATM 521 HN4 UNL 1 8.726 4.312 -0.490 1.00 0.00 H HETATM 522 HN5 UNL 1 8.935 5.318 -1.960 1.00 0.00 H HETATM 523 HN6 UNL 1 9.293 6.002 -0.345 1.00 0.00 H HETATM 524 HN7 UNL 1 6.494 5.676 7.958 1.00 0.00 H HETATM 525 HN8 UNL 1 3.406 7.037 5.236 1.00 0.00 H HETATM 526 HN9 UNL 1 4.746 7.008 4.085 1.00 0.00 H HETATM 527 HO0 UNL 1 5.416 9.300 4.754 1.00 0.00 H HETATM 528 HO1 UNL 1 3.546 10.434 5.951 1.00 0.00 H HETATM 529 HO2 UNL 1 4.059 8.967 2.851 1.00 0.00 H HETATM 530 HO3 UNL 1 3.490 10.434 3.725 1.00 0.00 H HETATM 531 HO4 UNL 1 1.661 9.176 2.868 1.00 0.00 H HETATM 532 HO5 UNL 1 2.136 7.684 3.713 1.00 0.00 H HETATM 533 HO6 UNL 1 1.202 10.329 4.964 1.00 0.00 H HETATM 534 HO7 UNL 1 1.770 8.822 5.875 1.00 0.00 H HETATM 535 HO8 UNL 1 -0.489 9.051 3.827 1.00 0.00 H HETATM 536 HO9 UNL 1 -0.063 7.544 4.650 1.00 0.00 H HETATM 537 HP0 UNL 1 -2.025 8.605 5.629 1.00 0.00 H HETATM 538 HP1 UNL 1 -1.192 10.143 5.914 1.00 0.00 H HETATM 539 HP2 UNL 1 -0.504 7.491 7.200 1.00 0.00 H HETATM 540 HP3 UNL 1 0.479 9.038 7.382 1.00 0.00 H HETATM 541 HP4 UNL 1 -1.485 10.126 8.358 1.00 0.00 H HETATM 542 HP5 UNL 1 -2.429 8.640 8.266 1.00 0.00 H HETATM 543 HP6 UNL 1 0.180 8.998 9.732 1.00 0.00 H HETATM 544 HP7 UNL 1 -1.518 8.856 10.456 1.00 0.00 H HETATM 545 HP8 UNL 1 -0.297 6.823 10.755 1.00 0.00 H HETATM 546 HP9 UNL 1 -0.006 6.596 9.020 1.00 0.00 H HETATM 547 HQ0 UNL 1 -1.814 5.249 9.768 1.00 0.00 H HETATM 548 HQ1 UNL 1 -2.491 6.457 8.633 1.00 0.00 H HETATM 549 HQ2 UNL 1 -3.442 7.729 10.379 1.00 0.00 H HETATM 550 HQ3 UNL 1 -3.593 6.020 11.059 1.00 0.00 H HETATM 551 HQ4 UNL 1 -2.217 7.126 11.581 1.00 0.00 H HETATM 552 HQ5 UNL 1 4.044 4.046 7.552 1.00 0.00 H HETATM 553 HQ6 UNL 1 5.579 5.184 9.666 1.00 0.00 H HETATM 554 HQ7 UNL 1 1.570 2.982 6.805 1.00 0.00 H HETATM 555 HQ8 UNL 1 -0.170 1.146 8.268 1.00 0.00 H HETATM 556 HQ9 UNL 1 -2.621 1.630 7.857 1.00 0.00 H HETATM 557 HR0 UNL 1 -2.489 3.278 8.501 1.00 0.00 H HETATM 558 HR1 UNL 1 -3.257 4.185 6.368 1.00 0.00 H HETATM 559 HR2 UNL 1 -4.240 1.391 5.602 1.00 0.00 H HETATM 560 HR3 UNL 1 -4.697 2.947 4.931 1.00 0.00 H HETATM 561 HR4 UNL 1 -1.866 1.787 4.842 1.00 0.00 H HETATM 562 HR5 UNL 1 -2.385 3.329 4.054 1.00 0.00 H HETATM 563 HR6 UNL 1 -3.776 2.194 2.525 1.00 0.00 H HETATM 564 HR7 UNL 1 -3.378 0.599 3.224 1.00 0.00 H HETATM 565 HR8 UNL 1 -0.942 1.342 3.078 1.00 0.00 H HETATM 566 HR9 UNL 1 -1.488 2.856 2.318 1.00 0.00 H HETATM 567 HS0 UNL 1 -2.085 1.518 0.284 1.00 0.00 H HETATM 568 HS1 UNL 1 -1.597 -0.003 1.140 1.00 0.00 H HETATM 569 HS2 UNL 1 0.695 1.400 1.508 1.00 0.00 H HETATM 570 HS3 UNL 1 -0.065 2.544 0.423 1.00 0.00 H HETATM 571 HS4 UNL 1 0.550 -0.318 -0.498 1.00 0.00 H HETATM 572 HS5 UNL 1 -0.024 1.105 -1.427 1.00 0.00 H HETATM 573 HS6 UNL 1 2.073 2.296 -0.865 1.00 0.00 H HETATM 574 HS7 UNL 1 2.606 0.947 0.142 1.00 0.00 H HETATM 575 HS8 UNL 1 2.177 0.912 -2.908 1.00 0.00 H HETATM 576 HS9 UNL 1 2.513 -0.494 -1.869 1.00 0.00 H HETATM 577 HT0 UNL 1 4.667 0.628 -1.152 1.00 0.00 H HETATM 578 HT1 UNL 1 4.119 2.106 -2.122 1.00 0.00 H HETATM 579 HT2 UNL 1 5.773 0.800 -3.291 1.00 0.00 H HETATM 580 HT3 UNL 1 4.249 0.808 -4.207 1.00 0.00 H HETATM 581 HT4 UNL 1 4.759 -0.666 -3.271 1.00 0.00 H HETATM 582 HT5 UNL 1 -6.469 5.135 9.254 1.00 0.00 H HETATM 583 HT6 UNL 1 -7.278 5.138 7.648 1.00 0.00 H HETATM 584 HT7 UNL 1 -7.393 2.738 7.513 1.00 0.00 H HETATM 585 HT8 UNL 1 -6.475 2.617 9.106 1.00 0.00 H HETATM 586 HT9 UNL 1 -9.286 3.830 8.751 1.00 0.00 H HETATM 587 HU0 UNL 1 -8.357 3.627 10.272 1.00 0.00 H HETATM 588 HU1 UNL 1 -8.290 1.171 9.859 1.00 0.00 H HETATM 589 HU2 UNL 1 -9.991 1.911 10.035 1.00 0.00 H HETATM 590 HU3 UNL 1 -8.669 1.173 7.345 1.00 0.00 H HETATM 591 HU4 UNL 1 -10.303 1.767 7.650 1.00 0.00 H HETATM 592 HU5 UNL 1 -9.222 -0.829 8.882 1.00 0.00 H HETATM 593 HU6 UNL 1 -10.877 -0.161 9.003 1.00 0.00 H HETATM 594 HU7 UNL 1 -11.245 -0.183 6.632 1.00 0.00 H HETATM 595 HU8 UNL 1 -9.618 -0.737 6.249 1.00 0.00 H HETATM 596 HU9 UNL 1 -11.783 -2.176 7.895 1.00 0.00 H HETATM 597 HV0 UNL 1 -10.144 -2.838 7.599 1.00 0.00 H HETATM 598 HV1 UNL 1 -12.225 -2.172 5.489 1.00 0.00 H HETATM 599 HV2 UNL 1 -10.617 -2.823 5.118 1.00 0.00 H HETATM 600 HV3 UNL 1 -11.175 -4.916 6.447 1.00 0.00 H HETATM 601 HV4 UNL 1 -12.831 -4.240 6.730 1.00 0.00 H HETATM 602 HV5 UNL 1 -11.578 -4.949 4.036 1.00 0.00 H HETATM 603 HV6 UNL 1 -13.187 -4.111 4.288 1.00 0.00 H HETATM 604 HV7 UNL 1 -12.919 -5.732 4.907 1.00 0.00 H CONECT 1 2 288 289 290 CONECT 2 3 291 292 CONECT 3 4 293 294 CONECT 4 5 295 296 CONECT 5 6 297 298 CONECT 6 7 299 300 CONECT 7 8 301 302 CONECT 8 9 303 304 CONECT 9 10 305 306 CONECT 10 11 307 308 CONECT 11 12 309 310 CONECT 12 13 311 312 CONECT 13 14 313 314 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 29 315 CONECT 18 19 316 317 CONECT 19 20 318 319 CONECT 20 21 320 321 CONECT 21 22 322 323 CONECT 22 23 324 325 CONECT 23 24 326 327 CONECT 24 25 328 329 CONECT 25 26 330 331 CONECT 26 27 332 333 CONECT 27 28 334 335 CONECT 28 336 337 338 CONECT 29 30 339 340 CONECT 30 31 31 32 CONECT 32 33 CONECT 33 34 257 341 CONECT 34 35 40 342 CONECT 35 36 CONECT 36 37 37 38 39 CONECT 38 343 CONECT 39 344 CONECT 40 41 207 345 CONECT 41 42 346 347 CONECT 42 43 CONECT 43 44 47 206 CONECT 44 45 45 46 CONECT 46 348 CONECT 47 48 349 350 CONECT 48 49 87 351 CONECT 49 50 CONECT 50 51 54 86 CONECT 51 52 52 53 CONECT 53 352 CONECT 54 55 353 354 CONECT 55 56 79 355 CONECT 56 57 CONECT 57 58 61 78 CONECT 58 59 59 60 CONECT 60 356 CONECT 61 62 357 358 CONECT 62 63 71 359 CONECT 63 64 CONECT 64 65 65 66 67 CONECT 66 360 CONECT 67 68 CONECT 68 69 361 362 CONECT 69 70 363 364 CONECT 70 365 366 CONECT 71 72 73 367 CONECT 72 368 CONECT 73 74 78 369 CONECT 74 75 76 370 CONECT 75 371 CONECT 76 77 372 373 CONECT 77 374 CONECT 79 80 81 375 CONECT 80 376 CONECT 81 82 86 377 CONECT 82 83 84 378 CONECT 83 379 CONECT 84 85 380 381 CONECT 85 382 CONECT 87 88 201 383 CONECT 88 89 CONECT 89 90 199 384 CONECT 90 91 CONECT 91 92 96 385 CONECT 92 93 94 386 CONECT 93 387 CONECT 94 95 388 389 CONECT 95 390 CONECT 96 97 109 391 CONECT 97 98 CONECT 98 99 99 100 101 CONECT 100 392 CONECT 101 102 CONECT 102 103 103 104 105 CONECT 104 393 CONECT 105 106 CONECT 106 107 394 395 CONECT 107 108 396 397 CONECT 108 398 399 CONECT 109 110 199 400 CONECT 110 111 CONECT 111 112 197 401 CONECT 112 113 CONECT 113 114 135 402 CONECT 114 115 116 403 CONECT 115 404 CONECT 116 117 405 406 CONECT 117 118 CONECT 118 119 133 407 CONECT 119 120 CONECT 120 121 125 408 CONECT 121 122 123 409 CONECT 122 410 CONECT 123 124 411 412 CONECT 124 413 CONECT 125 126 131 414 CONECT 126 127 CONECT 127 128 128 129 130 CONECT 129 415 CONECT 130 416 CONECT 131 132 133 417 CONECT 132 418 CONECT 133 134 419 CONECT 134 420 CONECT 135 136 137 421 CONECT 136 422 CONECT 137 138 197 423 CONECT 138 139 CONECT 139 140 195 424 CONECT 140 141 CONECT 141 142 155 425 CONECT 142 143 426 427 CONECT 143 144 CONECT 144 145 153 428 CONECT 145 146 CONECT 146 147 149 429 CONECT 147 148 430 431 CONECT 148 432 CONECT 149 150 151 433 CONECT 150 434 CONECT 151 152 153 435 CONECT 152 436 CONECT 153 154 437 CONECT 154 438 CONECT 155 156 157 439 CONECT 156 440 CONECT 157 158 195 441 CONECT 158 159 CONECT 159 160 168 442 CONECT 160 161 CONECT 161 162 164 443 CONECT 162 163 444 445 CONECT 163 446 CONECT 164 165 166 447 CONECT 165 448 CONECT 166 167 168 449 CONECT 167 450 CONECT 168 169 451 CONECT 169 170 CONECT 170 171 179 452 CONECT 171 172 CONECT 172 173 175 453 CONECT 173 174 454 455 CONECT 174 456 CONECT 175 176 177 457 CONECT 176 458 CONECT 177 178 179 459 CONECT 178 460 CONECT 179 180 461 CONECT 180 181 CONECT 181 182 190 462 CONECT 182 183 CONECT 183 184 186 463 CONECT 184 185 464 465 CONECT 185 466 CONECT 186 187 188 467 CONECT 187 468 CONECT 188 189 190 469 CONECT 189 470 CONECT 190 191 471 CONECT 191 192 472 CONECT 192 193 194 194 CONECT 193 473 474 475 CONECT 195 196 476 CONECT 196 477 CONECT 197 198 478 CONECT 198 479 CONECT 199 200 480 CONECT 200 481 CONECT 201 202 206 482 CONECT 202 203 204 483 CONECT 203 484 CONECT 204 205 485 486 CONECT 205 487 CONECT 207 208 CONECT 208 209 257 488 CONECT 209 210 CONECT 210 211 489 490 CONECT 211 212 255 491 CONECT 212 213 CONECT 213 214 219 492 CONECT 214 215 CONECT 215 216 216 217 218 CONECT 217 493 CONECT 218 494 CONECT 219 220 237 495 CONECT 220 221 496 CONECT 221 222 222 223 CONECT 223 224 497 498 CONECT 224 225 226 499 CONECT 225 500 CONECT 226 227 501 502 CONECT 227 228 503 504 CONECT 228 229 505 506 CONECT 229 230 507 508 CONECT 230 231 509 510 CONECT 231 232 511 512 CONECT 232 233 513 514 CONECT 233 234 515 516 CONECT 234 235 517 518 CONECT 235 236 519 520 CONECT 236 521 522 523 CONECT 237 238 255 524 CONECT 238 239 CONECT 239 240 240 241 CONECT 241 242 525 526 CONECT 242 243 244 527 CONECT 243 528 CONECT 244 245 529 530 CONECT 245 246 531 532 CONECT 246 247 533 534 CONECT 247 248 535 536 CONECT 248 249 537 538 CONECT 249 250 539 540 CONECT 250 251 541 542 CONECT 251 252 543 544 CONECT 252 253 545 546 CONECT 253 254 547 548 CONECT 254 549 550 551 CONECT 255 256 552 CONECT 256 553 CONECT 257 258 554 CONECT 258 259 555 CONECT 259 260 260 261 CONECT 261 262 556 557 CONECT 262 263 274 558 CONECT 263 264 559 560 CONECT 264 265 561 562 CONECT 265 266 563 564 CONECT 266 267 565 566 CONECT 267 268 567 568 CONECT 268 269 569 570 CONECT 269 270 571 572 CONECT 270 271 573 574 CONECT 271 272 575 576 CONECT 272 273 577 578 CONECT 273 579 580 581 CONECT 274 275 CONECT 275 276 276 277 CONECT 277 278 582 583 CONECT 278 279 584 585 CONECT 279 280 586 587 CONECT 280 281 588 589 CONECT 281 282 590 591 CONECT 282 283 592 593 CONECT 283 284 594 595 CONECT 284 285 596 597 CONECT 285 286 598 599 CONECT 286 287 600 601 CONECT 287 602 603 604 END SMILES for HMDB0013471 (LPS core)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]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 HMDB0013471 (LPS core)InChI=1S/C175H317N5O101P6/c1-8-14-20-26-32-38-39-45-51-57-63-69-118(202)252-98(67-61-55-49-43-36-30-24-18-12-5)77-120(204)261-152-123(180-116(200)76-97(66-60-54-48-42-35-29-23-17-11-4)251-117(201)68-62-56-50-44-37-31-25-19-13-6)160(246-91-112-130(211)151(260-119(203)75-96(192)65-59-53-47-41-34-28-22-16-10-3)122(162(257-112)280-284(236,237)238)179-115(199)74-95(191)64-58-52-46-40-33-27-21-15-9-2)259-114(150(152)277-282(230,231)232)93-248-173(170(224)225)80-107(272-174(171(226)227)78-105(128(209)144(273-174)99(193)81-181)271-175(172(228)229)79-106(276-285(239,240)249-72-70-176)129(210)145(274-175)100(194)82-182)149(148(275-173)103(197)85-185)265-167-142(223)155(159(147(264-167)102(196)84-184)279-287(243,244)281-286(241,242)250-73-71-177)268-166-141(222)154(139(220)143(262-166)104(198)90-245-164-138(219)136(217)156(278-283(233,234)235)146(263-164)101(195)83-183)266-165-140(221)153(131(212)113(258-165)92-247-163-137(218)133(214)125(206)109(87-187)254-163)267-168-158(135(216)127(208)110(88-188)255-168)270-169-157(134(215)126(207)111(89-189)256-169)269-161-121(178-94(7)190)132(213)124(205)108(86-186)253-161/h95-114,121-169,181-189,191-198,205-223H,8-93,176-177H2,1-7H3,(H,178,190)(H,179,199)(H,180,200)(H,224,225)(H,226,227)(H,228,229)(H,239,240)(H,241,242)(H,243,244)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/t95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,123-,124-,125+,126-,127+,128+,129+,130-,131-,132-,133+,134+,135+,136-,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?,173-,174-,175-/m1/s1 3D Structure for HMDB0013471 (LPS core) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C175H317N5O101P6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 4293.205 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 4290.824851063 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-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,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-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]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/C175H317N5O101P6/c1-8-14-20-26-32-38-39-45-51-57-63-69-118(202)252-98(67-61-55-49-43-36-30-24-18-12-5)77-120(204)261-152-123(180-116(200)76-97(66-60-54-48-42-35-29-23-17-11-4)251-117(201)68-62-56-50-44-37-31-25-19-13-6)160(246-91-112-130(211)151(260-119(203)75-96(192)65-59-53-47-41-34-28-22-16-10-3)122(162(257-112)280-284(236,237)238)179-115(199)74-95(191)64-58-52-46-40-33-27-21-15-9-2)259-114(150(152)277-282(230,231)232)93-248-173(170(224)225)80-107(272-174(171(226)227)78-105(128(209)144(273-174)99(193)81-181)271-175(172(228)229)79-106(276-285(239,240)249-72-70-176)129(210)145(274-175)100(194)82-182)149(148(275-173)103(197)85-185)265-167-142(223)155(159(147(264-167)102(196)84-184)279-287(243,244)281-286(241,242)250-73-71-177)268-166-141(222)154(139(220)143(262-166)104(198)90-245-164-138(219)136(217)156(278-283(233,234)235)146(263-164)101(195)83-183)266-165-140(221)153(131(212)113(258-165)92-247-163-137(218)133(214)125(206)109(87-187)254-163)267-168-158(135(216)127(208)110(88-188)255-168)270-169-157(134(215)126(207)111(89-189)256-169)269-161-121(178-94(7)190)132(213)124(205)108(86-186)253-161/h95-114,121-169,181-189,191-198,205-223H,8-93,176-177H2,1-7H3,(H,178,190)(H,179,199)(H,180,200)(H,224,225)(H,226,227)(H,228,229)(H,239,240)(H,241,242)(H,243,244)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/t95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,123-,124-,125+,126-,127+,128+,129+,130-,131-,132-,133+,134+,135+,136-,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?,173-,174-,175-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AAXCQFOXUJMCCW-PETQGJDISA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB029471 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | c0338 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD0-2271 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481794 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 59309 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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