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Showing metabocard for Lambertianin D (HMDB0302936)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 21:55:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 21:55:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302936 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lambertianin D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lambertianin d is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Lambertianin d can be found in red raspberry, which makes lambertianin d a potential biomarker for the consumption of this food product. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302936 (Lambertianin D)
Mrv0541 02241223352D
268299 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0302936 (Lambertianin D)HMDB0302936
RDKit 3D
Lambertianin D
374405 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for HMDB0302936 (Lambertianin D)
Mrv0541 02241223352D
268299 0 0 0 0 999 V2000
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144145 2 0 0 0 0
145146 1 0 0 0 0
146147 2 0 0 0 0
147148 1 0 0 0 0
148149 2 0 0 0 0
149144 1 0 0 0 0
138150 1 0 0 0 0
150151 1 0 0 0 0
150152 2 0 0 0 0
151153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
157158 1 0 0 0 0
158159 1 0 0 0 0
159154 1 0 0 0 0
149160 1 0 0 0 0
160161 2 0 0 0 0
145162 1 0 0 0 0
146163 1 0 0 0 0
157164 1 0 0 0 0
158165 1 0 0 0 0
156166 1 0 0 0 0
155167 1 0 0 0 0
167160 1 0 0 0 0
165168 1 0 0 0 0
168169 1 0 0 0 0
168170 2 0 0 0 0
169171 2 0 0 0 0
171172 1 0 0 0 0
172173 2 0 0 0 0
173174 1 0 0 0 0
174175 2 0 0 0 0
175169 1 0 0 0 0
174176 1 0 0 0 0
173177 1 0 0 0 0
172178 1 0 0 0 0
166179 1 0 0 0 0
179180 1 0 0 0 0
179181 2 0 0 0 0
164182 1 0 0 0 0
182183 2 0 0 0 0
182184 1 0 0 0 0
180185 1 0 0 0 0
185186 2 0 0 0 0
186187 1 0 0 0 0
187188 2 0 0 0 0
188189 1 0 0 0 0
189180 2 0 0 0 0
184190 1 0 0 0 0
190191 2 0 0 0 0
191192 1 0 0 0 0
192193 2 0 0 0 0
193194 1 0 0 0 0
194184 2 0 0 0 0
188195 1 0 0 0 0
187196 1 0 0 0 0
186197 1 0 0 0 0
191198 1 0 0 0 0
192199 1 0 0 0 0
193200 1 0 0 0 0
147201 1 0 0 0 0
122123 1 0 0 0 0
148109 1 0 0 0 0
189190 1 0 0 0 0
202203 2 0 0 0 0
203204 1 0 0 0 0
204205 2 0 0 0 0
205206 1 0 0 0 0
206207 2 0 0 0 0
207202 1 0 0 0 0
207208 1 0 0 0 0
202209 1 0 0 0 0
203210 1 0 0 0 0
204211 1 0 0 0 0
211212 2 0 0 0 0
212213 1 0 0 0 0
213214 2 0 0 0 0
214215 1 0 0 0 0
215216 2 0 0 0 0
216211 1 0 0 0 0
205217 1 0 0 0 0
217218 1 0 0 0 0
217219 2 0 0 0 0
218220 1 0 0 0 0
220221 1 0 0 0 0
221222 1 0 0 0 0
222223 1 0 0 0 0
223224 1 0 0 0 0
224225 1 0 0 0 0
225226 1 0 0 0 0
226221 1 0 0 0 0
216227 1 0 0 0 0
227228 2 0 0 0 0
212229 1 0 0 0 0
213230 1 0 0 0 0
224231 1 0 0 0 0
225232 1 0 0 0 0
223233 1 0 0 0 0
222234 1 0 0 0 0
234227 1 0 0 0 0
232235 1 0 0 0 0
235236 1 0 0 0 0
235237 2 0 0 0 0
236238 2 0 0 0 0
238239 1 0 0 0 0
239240 2 0 0 0 0
240241 1 0 0 0 0
241242 2 0 0 0 0
242236 1 0 0 0 0
241243 1 0 0 0 0
240244 1 0 0 0 0
239245 1 0 0 0 0
233246 1 0 0 0 0
246247 1 0 0 0 0
246248 2 0 0 0 0
231249 1 0 0 0 0
249250 2 0 0 0 0
249251 1 0 0 0 0
247252 1 0 0 0 0
252253 2 0 0 0 0
253254 1 0 0 0 0
254255 2 0 0 0 0
255256 1 0 0 0 0
256247 2 0 0 0 0
251257 1 0 0 0 0
257258 2 0 0 0 0
258259 1 0 0 0 0
259260 2 0 0 0 0
260261 1 0 0 0 0
261251 2 0 0 0 0
255262 1 0 0 0 0
254263 1 0 0 0 0
253264 1 0 0 0 0
258265 1 0 0 0 0
259266 1 0 0 0 0
260267 1 0 0 0 0
214268 1 0 0 0 0
256257 1 0 0 0 0
215176 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302936
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C(OC%10=CC(=CC(O)=C%10O)C(=O)OC%10OC%11COC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%11C%11OC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%10%11)=C9C(=O)OC8C8OC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12
> <INCHI_IDENTIFIER>
InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2
> <INCHI_KEY>
WZQCGDLPTFKQNG-UHFFFAOYSA-N
> <FORMULA>
C164H106O104
> <MOLECULAR_WEIGHT>
3740.534
> <EXACT_MASS>
3738.30057408
> <JCHEM_ACCEPTOR_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
324.3792362258245
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
57
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
36-[5-({[36-(5-{[(36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate
> <JCHEM_LOGP>
13.645577235333333
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
32
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.154607215607204
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.604532891622751
> <JCHEM_PKA_STRONGEST_BASIC>
-6.413861922756078
> <JCHEM_POLAR_SURFACE_AREA>
1743.720000000001
> <JCHEM_REFRACTIVITY>
846.218900000002
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
36-[5-({[36-(5-{[(36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302936 (Lambertianin D)HMDB0302936
RDKit 3D
Lambertianin D
374405 0 0 0 0 0 0 0 0999 V2000
-0.0400 4.1599 5.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 4.6581 4.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1315 4.4150 4.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7580 3.6044 5.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5848 4.5911 6.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 5.2952 5.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3475 6.1473 5.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4347 6.4133 4.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2553 7.5760 4.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2202 7.7188 5.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9438 8.7157 3.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5016 9.8152 4.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9602 10.8727 3.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 12.0096 4.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0020 10.6122 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 11.7166 1.6461 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4174 9.5736 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3376 9.4701 0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9795 8.4815 2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6240 7.4778 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2300 6.1800 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0755 5.4700 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2173 5.9784 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0304 5.2211 -0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5832 7.1807 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7733 7.8630 -0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8175 7.9822 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3712 9.2287 1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0447 5.4793 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4062 5.0731 0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6408 5.2542 3.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9545 4.4747 4.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1258 3.3774 3.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 2.4353 2.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9887 1.9057 2.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9384 2.2661 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4589 1.0785 4.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4658 1.6626 4.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1510 0.8877 5.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1390 1.7426 6.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8821 -0.3505 5.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6050 -1.1916 6.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8847 -1.0009 5.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6756 -2.3402 5.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2048 -0.2806 4.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2073 -1.0248 3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -0.6087 3.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -1.4662 2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 -2.6488 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -3.3623 0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 -2.9963 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 -4.2361 1.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7654 -2.2402 2.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0181 -2.7038 3.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 0.4763 3.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 0.7312 2.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 1.3375 4.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7041 2.5983 4.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 5.4561 3.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 6.2934 2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 6.9236 1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4387 7.7585 0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 6.8050 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 7.4683 -0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6536 5.9728 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 5.8536 1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 6.4788 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 7.7874 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 8.4824 2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 8.3429 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8947 9.6445 0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2798 7.6501 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4440 8.2100 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 6.3625 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8317 5.7796 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6585 4.2991 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 3.8627 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6707 3.4696 0.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5364 3.8022 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8183 2.9509 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2764 2.9580 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1378 2.9043 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7140 3.4266 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9913 2.5927 -2.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 4.7296 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4497 4.5398 -3.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6987 5.5722 -4.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2550 5.4221 -5.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3671 6.8508 -4.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6305 7.8757 -4.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8275 7.0312 -2.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5119 8.3492 -2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5728 5.9646 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6272 1.7042 2.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 1.2267 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3432 0.0735 3.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 -1.1379 2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6236 -1.2693 1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -2.3462 3.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7975 -2.1808 4.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4659 -3.2301 5.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 -3.0403 7.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 -4.4162 5.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7101 -5.4666 6.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0248 -4.6571 3.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 -5.8766 3.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6027 -6.7031 3.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 -7.8161 4.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 -8.1523 4.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8624 -8.6544 4.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 -9.7812 5.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 -8.3390 4.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 -9.2197 4.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 -7.1981 3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 -6.4672 3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 -5.8409 1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 -4.7770 1.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -6.5590 0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 -7.3475 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -6.8223 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 -5.3994 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 -4.8857 0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 -4.6418 2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2497 -3.3862 2.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 -5.3878 3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 -4.7049 3.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 -5.2568 5.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4522 -4.5297 5.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9331 -6.3046 5.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 -6.7629 6.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 -6.9762 5.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0302936 (Lambertianin D)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 -28.319 1.730 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -28.319 0.190 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -26.985 -0.580 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -25.652 0.190 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -25.652 1.730 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -26.985 2.499 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -26.985 4.040 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -29.653 2.499 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -29.653 -0.580 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -26.985 -2.120 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -28.319 -2.890 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -28.319 -4.430 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -26.985 -5.200 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -25.652 -4.430 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -25.652 -2.890 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -24.318 -0.580 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -22.985 0.190 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -24.318 -2.120 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -21.651 -0.580 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -21.651 -2.120 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -22.985 -2.890 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -22.985 -4.430 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -21.651 -5.200 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -20.317 -4.430 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -20.317 -2.890 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -24.574 -3.762 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -23.832 -4.790 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -29.653 -2.120 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -29.653 -5.200 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -26.985 -6.740 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -20.317 -5.970 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -18.984 -5.200 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -22.985 -5.970 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -23.383 -1.403 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -17.650 -4.430 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -16.316 -5.200 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -17.650 -2.890 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -16.316 -6.740 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -14.983 -7.510 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -13.649 -6.740 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -13.649 -5.200 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -14.983 -4.430 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -12.315 -4.430 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -12.315 -7.510 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -14.983 -9.050 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -22.586 -7.458 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -22.985 -8.945 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -21.046 -7.458 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -19.919 -7.458 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -18.431 -7.856 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -20.007 -9.047 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -24.073 -10.034 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -23.675 -11.522 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -22.188 -11.920 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -21.099 -10.831 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -21.497 -9.344 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -20.007 -10.587 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -18.673 -11.357 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -17.339 -10.587 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -17.339 -9.047 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -18.673 -8.277 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -20.700 -12.319 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -21.789 -13.408 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -24.764 -12.610 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -18.673 -12.897 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -16.006 -11.357 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -16.006 -8.277 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -14.344 3.809 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -14.344 2.269 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.010 1.499 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.677 2.269 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -11.677 3.809 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -13.010 4.578 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -13.010 6.119 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -15.678 4.578 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -15.678 1.499 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -13.010 -0.041 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -14.344 -0.811 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -14.344 -2.351 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -13.010 -3.121 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -11.677 -2.351 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -11.677 -0.811 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -10.343 1.499 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.009 2.269 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -10.343 -0.041 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -7.676 1.499 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.676 -0.041 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -9.009 -0.811 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -9.009 -2.351 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -7.676 -3.121 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.342 -2.351 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.342 -0.811 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -10.599 -1.683 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -9.856 -2.712 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -15.678 -0.041 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -15.678 -3.121 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -6.342 -3.891 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -5.008 -3.121 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -9.009 -3.891 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -9.408 0.676 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -3.675 -2.351 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.341 -3.121 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -3.675 -0.811 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -2.341 -4.661 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -1.007 -5.431 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 0.326 -4.661 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 0.326 -3.121 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.007 -2.351 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 1.660 -2.351 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 1.660 -5.431 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -1.007 -6.971 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 -8.611 -5.379 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -9.009 -6.866 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 -7.071 -5.379 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 -5.944 -5.379 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 -4.456 -5.777 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 -6.032 -6.968 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -10.098 -7.955 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -9.700 -9.443 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -8.212 -9.841 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -7.123 -8.752 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -7.522 -7.265 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -6.032 -8.508 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -4.698 -9.278 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 -3.364 -8.508 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -3.364 -6.968 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -4.698 -6.198 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 -6.725 -10.240 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 -7.814 -11.329 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 -10.789 -10.532 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 -4.698 -10.818 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -2.031 -9.278 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -2.031 -6.198 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 -13.409 -4.609 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 -0.998 6.786 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -0.998 5.246 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 0.336 4.476 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 1.670 5.246 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 1.670 6.786 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 0.336 7.556 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 0.336 9.096 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 -2.331 7.556 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 -2.331 4.476 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 0.336 2.936 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 -0.998 2.166 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -0.998 0.626 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 0.336 -0.144 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 1.670 0.626 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 1.670 2.166 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 3.003 4.476 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 4.337 5.246 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 3.003 2.936 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 5.671 4.476 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 5.671 2.936 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 4.337 2.166 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 4.337 0.626 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 5.671 -0.144 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 7.004 0.626 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 7.004 2.166 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 2.748 1.294 0.000 0.00 0.00 C+0 HETATM 161 O UNK 0 3.490 0.266 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 -2.331 2.936 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 -2.331 -0.144 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 7.004 -0.914 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 8.338 -0.144 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 4.337 -0.914 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 3.938 3.653 0.000 0.00 0.00 O+0 HETATM 168 C UNK 0 9.671 0.626 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 11.005 -0.144 0.000 0.00 0.00 C+0 HETATM 170 O UNK 0 9.671 2.166 0.000 0.00 0.00 O+0 HETATM 171 C UNK 0 11.005 -1.684 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 12.339 -2.454 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 13.672 -1.684 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 13.672 -0.144 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 12.339 0.626 0.000 0.00 0.00 C+0 HETATM 176 O UNK 0 15.006 0.626 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 15.006 -2.454 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 12.339 -3.994 0.000 0.00 0.00 O+0 HETATM 179 C UNK 0 4.736 -2.401 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 4.337 -3.889 0.000 0.00 0.00 C+0 HETATM 181 O UNK 0 6.275 -2.401 0.000 0.00 0.00 O+0 HETATM 182 C UNK 0 7.403 -2.401 0.000 0.00 0.00 C+0 HETATM 183 O UNK 0 8.890 -2.800 0.000 0.00 0.00 O+0 HETATM 184 C UNK 0 7.315 -3.991 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 3.248 -4.978 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 3.647 -6.465 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 5.134 -6.864 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 6.223 -5.775 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 5.824 -4.288 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 7.315 -5.531 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 8.649 -6.301 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 9.982 -5.531 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 9.982 -3.991 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 8.649 -3.221 0.000 0.00 0.00 C+0 HETATM 195 O UNK 0 6.621 -7.262 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 5.533 -8.351 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 2.558 -7.554 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 8.649 -7.841 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 11.316 -6.301 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 11.316 -3.221 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 -0.063 -1.632 0.000 0.00 0.00 O+0 HETATM 202 C UNK 0 13.649 11.098 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 13.649 9.558 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 14.983 8.788 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 16.316 9.558 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 16.316 11.098 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 14.983 11.868 0.000 0.00 0.00 C+0 HETATM 208 O UNK 0 14.983 13.408 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 12.315 11.868 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 12.315 8.788 0.000 0.00 0.00 O+0 HETATM 211 C UNK 0 14.983 7.248 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 13.649 6.478 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 13.649 4.938 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 14.983 4.168 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 16.316 4.938 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 16.316 6.478 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 17.650 8.788 0.000 0.00 0.00 C+0 HETATM 218 O UNK 0 18.984 9.558 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 17.650 7.248 0.000 0.00 0.00 O+0 HETATM 220 C UNK 0 20.317 8.788 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 20.317 7.248 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 18.984 6.478 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 18.984 4.938 0.000 0.00 0.00 C+0 HETATM 224 C UNK 0 20.317 4.168 0.000 0.00 0.00 C+0 HETATM 225 C UNK 0 21.651 4.938 0.000 0.00 0.00 C+0 HETATM 226 O UNK 0 21.651 6.478 0.000 0.00 0.00 O+0 HETATM 227 C UNK 0 17.395 5.606 0.000 0.00 0.00 C+0 HETATM 228 O UNK 0 18.137 4.578 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 12.315 7.248 0.000 0.00 0.00 O+0 HETATM 230 O UNK 0 12.315 4.168 0.000 0.00 0.00 O+0 HETATM 231 O UNK 0 21.651 3.398 0.000 0.00 0.00 O+0 HETATM 232 O UNK 0 22.985 4.168 0.000 0.00 0.00 O+0 HETATM 233 O UNK 0 18.984 3.398 0.000 0.00 0.00 O+0 HETATM 234 O UNK 0 18.585 7.965 0.000 0.00 0.00 O+0 HETATM 235 C UNK 0 24.318 4.938 0.000 0.00 0.00 C+0 HETATM 236 C UNK 0 25.652 4.168 0.000 0.00 0.00 C+0 HETATM 237 O UNK 0 24.318 6.478 0.000 0.00 0.00 O+0 HETATM 238 C UNK 0 25.652 2.628 0.000 0.00 0.00 C+0 HETATM 239 C UNK 0 26.985 1.858 0.000 0.00 0.00 C+0 HETATM 240 C UNK 0 28.319 2.628 0.000 0.00 0.00 C+0 HETATM 241 C UNK 0 28.319 4.168 0.000 0.00 0.00 C+0 HETATM 242 C UNK 0 26.985 4.938 0.000 0.00 0.00 C+0 HETATM 243 O UNK 0 29.653 4.938 0.000 0.00 0.00 O+0 HETATM 244 O UNK 0 29.653 1.858 0.000 0.00 0.00 O+0 HETATM 245 O UNK 0 26.985 0.318 0.000 0.00 0.00 O+0 HETATM 246 C UNK 0 19.382 1.911 0.000 0.00 0.00 C+0 HETATM 247 C UNK 0 18.984 0.423 0.000 0.00 0.00 C+0 HETATM 248 O UNK 0 20.922 1.911 0.000 0.00 0.00 O+0 HETATM 249 C UNK 0 22.050 1.911 0.000 0.00 0.00 C+0 HETATM 250 O UNK 0 23.537 1.512 0.000 0.00 0.00 O+0 HETATM 251 C UNK 0 21.962 0.321 0.000 0.00 0.00 C+0 HETATM 252 C UNK 0 17.895 -0.666 0.000 0.00 0.00 C+0 HETATM 253 C UNK 0 18.293 -2.153 0.000 0.00 0.00 C+0 HETATM 254 C UNK 0 19.781 -2.552 0.000 0.00 0.00 C+0 HETATM 255 C UNK 0 20.870 -1.463 0.000 0.00 0.00 C+0 HETATM 256 C UNK 0 20.471 0.024 0.000 0.00 0.00 C+0 HETATM 257 C UNK 0 21.962 -1.219 0.000 0.00 0.00 C+0 HETATM 258 C UNK 0 23.295 -1.989 0.000 0.00 0.00 C+0 HETATM 259 C UNK 0 24.629 -1.219 0.000 0.00 0.00 C+0 HETATM 260 C UNK 0 24.629 0.321 0.000 0.00 0.00 C+0 HETATM 261 C UNK 0 23.295 1.091 0.000 0.00 0.00 C+0 HETATM 262 O UNK 0 21.268 -2.951 0.000 0.00 0.00 O+0 HETATM 263 O UNK 0 20.179 -4.040 0.000 0.00 0.00 O+0 HETATM 264 O UNK 0 17.204 -3.242 0.000 0.00 0.00 O+0 HETATM 265 O UNK 0 23.295 -3.529 0.000 0.00 0.00 O+0 HETATM 266 O UNK 0 25.963 -1.989 0.000 0.00 0.00 O+0 HETATM 267 O UNK 0 25.963 1.091 0.000 0.00 0.00 O+0 HETATM 268 O UNK 0 14.584 2.680 0.000 0.00 0.00 O+0 CONECT 1 2 6 8 CONECT 2 1 3 9 CONECT 3 2 4 10 CONECT 4 3 5 16 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 1 CONECT 9 2 CONECT 10 3 11 15 CONECT 11 10 12 28 CONECT 12 11 13 29 CONECT 13 12 14 30 CONECT 14 13 15 CONECT 15 14 10 26 CONECT 16 4 17 18 CONECT 17 16 19 CONECT 18 16 CONECT 19 17 20 CONECT 20 19 21 25 CONECT 21 20 22 34 CONECT 22 21 23 33 CONECT 23 22 24 31 CONECT 24 23 25 32 CONECT 25 24 20 CONECT 26 15 27 34 CONECT 27 26 CONECT 28 11 CONECT 29 12 CONECT 30 13 CONECT 31 23 49 CONECT 32 24 35 CONECT 33 22 46 CONECT 34 21 26 CONECT 35 32 36 37 CONECT 36 35 38 42 CONECT 37 35 CONECT 38 36 39 CONECT 39 38 40 45 CONECT 40 39 41 44 CONECT 41 40 42 43 CONECT 42 41 36 CONECT 43 41 81 CONECT 44 40 CONECT 45 39 CONECT 46 33 47 48 CONECT 47 46 52 56 CONECT 48 46 CONECT 49 31 50 51 CONECT 50 49 CONECT 51 49 57 61 CONECT 52 47 53 CONECT 53 52 54 64 CONECT 54 53 55 63 CONECT 55 54 56 62 CONECT 56 55 47 57 CONECT 57 51 58 56 CONECT 58 57 59 65 CONECT 59 58 60 66 CONECT 60 59 61 67 CONECT 61 60 51 CONECT 62 55 CONECT 63 54 CONECT 64 53 CONECT 65 58 CONECT 66 59 CONECT 67 60 CONECT 68 69 73 75 CONECT 69 68 70 76 CONECT 70 69 71 77 CONECT 71 70 72 83 CONECT 72 71 73 CONECT 73 72 68 74 CONECT 74 73 CONECT 75 68 CONECT 76 69 CONECT 77 70 78 82 CONECT 78 77 79 95 CONECT 79 78 80 96 CONECT 80 79 81 134 CONECT 81 80 82 43 CONECT 82 81 77 93 CONECT 83 71 84 85 CONECT 84 83 86 CONECT 85 83 CONECT 86 84 87 CONECT 87 86 88 92 CONECT 88 87 89 100 CONECT 89 88 90 99 CONECT 90 89 91 97 CONECT 91 90 92 98 CONECT 92 91 87 CONECT 93 82 94 100 CONECT 94 93 CONECT 95 78 CONECT 96 79 CONECT 97 90 115 CONECT 98 91 101 CONECT 99 89 112 CONECT 100 88 93 CONECT 101 98 102 103 CONECT 102 101 104 108 CONECT 103 101 CONECT 104 102 105 CONECT 105 104 106 111 CONECT 106 105 107 110 CONECT 107 106 108 109 CONECT 108 107 102 CONECT 109 107 148 CONECT 110 106 CONECT 111 105 CONECT 112 99 113 114 CONECT 113 112 118 122 CONECT 114 112 CONECT 115 97 116 117 CONECT 116 115 CONECT 117 115 123 127 CONECT 118 113 119 CONECT 119 118 120 130 CONECT 120 119 121 129 CONECT 121 120 122 128 CONECT 122 121 113 123 CONECT 123 117 124 122 CONECT 124 123 125 131 CONECT 125 124 126 132 CONECT 126 125 127 133 CONECT 127 126 117 CONECT 128 121 CONECT 129 120 CONECT 130 119 CONECT 131 124 CONECT 132 125 CONECT 133 126 CONECT 134 80 CONECT 135 136 140 142 CONECT 136 135 137 143 CONECT 137 136 138 144 CONECT 138 137 139 150 CONECT 139 138 140 CONECT 140 139 135 141 CONECT 141 140 CONECT 142 135 CONECT 143 136 CONECT 144 137 145 149 CONECT 145 144 146 162 CONECT 146 145 147 163 CONECT 147 146 148 201 CONECT 148 147 149 109 CONECT 149 148 144 160 CONECT 150 138 151 152 CONECT 151 150 153 CONECT 152 150 CONECT 153 151 154 CONECT 154 153 155 159 CONECT 155 154 156 167 CONECT 156 155 157 166 CONECT 157 156 158 164 CONECT 158 157 159 165 CONECT 159 158 154 CONECT 160 149 161 167 CONECT 161 160 CONECT 162 145 CONECT 163 146 CONECT 164 157 182 CONECT 165 158 168 CONECT 166 156 179 CONECT 167 155 160 CONECT 168 165 169 170 CONECT 169 168 171 175 CONECT 170 168 CONECT 171 169 172 CONECT 172 171 173 178 CONECT 173 172 174 177 CONECT 174 173 175 176 CONECT 175 174 169 CONECT 176 174 215 CONECT 177 173 CONECT 178 172 CONECT 179 166 180 181 CONECT 180 179 185 189 CONECT 181 179 CONECT 182 164 183 184 CONECT 183 182 CONECT 184 182 190 194 CONECT 185 180 186 CONECT 186 185 187 197 CONECT 187 186 188 196 CONECT 188 187 189 195 CONECT 189 188 180 190 CONECT 190 184 191 189 CONECT 191 190 192 198 CONECT 192 191 193 199 CONECT 193 192 194 200 CONECT 194 193 184 CONECT 195 188 CONECT 196 187 CONECT 197 186 CONECT 198 191 CONECT 199 192 CONECT 200 193 CONECT 201 147 CONECT 202 203 207 209 CONECT 203 202 204 210 CONECT 204 203 205 211 CONECT 205 204 206 217 CONECT 206 205 207 CONECT 207 206 202 208 CONECT 208 207 CONECT 209 202 CONECT 210 203 CONECT 211 204 212 216 CONECT 212 211 213 229 CONECT 213 212 214 230 CONECT 214 213 215 268 CONECT 215 214 216 176 CONECT 216 215 211 227 CONECT 217 205 218 219 CONECT 218 217 220 CONECT 219 217 CONECT 220 218 221 CONECT 221 220 222 226 CONECT 222 221 223 234 CONECT 223 222 224 233 CONECT 224 223 225 231 CONECT 225 224 226 232 CONECT 226 225 221 CONECT 227 216 228 234 CONECT 228 227 CONECT 229 212 CONECT 230 213 CONECT 231 224 249 CONECT 232 225 235 CONECT 233 223 246 CONECT 234 222 227 CONECT 235 232 236 237 CONECT 236 235 238 242 CONECT 237 235 CONECT 238 236 239 CONECT 239 238 240 245 CONECT 240 239 241 244 CONECT 241 240 242 243 CONECT 242 241 236 CONECT 243 241 CONECT 244 240 CONECT 245 239 CONECT 246 233 247 248 CONECT 247 246 252 256 CONECT 248 246 CONECT 249 231 250 251 CONECT 250 249 CONECT 251 249 257 261 CONECT 252 247 253 CONECT 253 252 254 264 CONECT 254 253 255 263 CONECT 255 254 256 262 CONECT 256 255 247 257 CONECT 257 251 258 256 CONECT 258 257 259 265 CONECT 259 258 260 266 CONECT 260 259 261 267 CONECT 261 260 251 CONECT 262 255 CONECT 263 254 CONECT 264 253 CONECT 265 258 CONECT 266 259 CONECT 267 260 CONECT 268 214 MASTER 0 0 0 0 0 0 0 0 268 0 598 0 END 3D PDB for HMDB0302936 (Lambertianin D)COMPND HMDB0302936 HETATM 1 O1 UNL 1 -0.040 4.160 5.187 1.00 0.00 O HETATM 2 C1 UNL 1 -0.766 4.658 4.302 1.00 0.00 C HETATM 3 O2 UNL 1 -2.131 4.415 4.366 1.00 0.00 O HETATM 4 C2 UNL 1 -2.758 3.604 5.376 1.00 0.00 C HETATM 5 O3 UNL 1 -3.585 4.591 6.005 1.00 0.00 O HETATM 6 C3 UNL 1 -4.270 5.295 5.022 1.00 0.00 C HETATM 7 C4 UNL 1 -5.347 6.147 5.718 1.00 0.00 C HETATM 8 O4 UNL 1 -6.435 6.413 4.932 1.00 0.00 O HETATM 9 C5 UNL 1 -7.255 7.576 4.882 1.00 0.00 C HETATM 10 O5 UNL 1 -8.220 7.719 5.629 1.00 0.00 O HETATM 11 C6 UNL 1 -6.944 8.716 3.890 1.00 0.00 C HETATM 12 C7 UNL 1 -6.502 9.815 4.612 1.00 0.00 C HETATM 13 C8 UNL 1 -5.960 10.873 3.720 1.00 0.00 C HETATM 14 O6 UNL 1 -5.473 12.010 4.305 1.00 0.00 O HETATM 15 C9 UNL 1 -6.002 10.612 2.447 1.00 0.00 C HETATM 16 O7 UNL 1 -5.462 11.717 1.646 1.00 0.00 O HETATM 17 C10 UNL 1 -6.417 9.574 1.695 1.00 0.00 C HETATM 18 O8 UNL 1 -6.338 9.470 0.352 1.00 0.00 O HETATM 19 C11 UNL 1 -6.979 8.481 2.586 1.00 0.00 C HETATM 20 C12 UNL 1 -7.624 7.478 1.744 1.00 0.00 C HETATM 21 C13 UNL 1 -7.230 6.180 1.408 1.00 0.00 C HETATM 22 C14 UNL 1 -8.076 5.470 0.506 1.00 0.00 C HETATM 23 C15 UNL 1 -9.217 5.978 -0.015 1.00 0.00 C HETATM 24 O9 UNL 1 -10.030 5.221 -0.915 1.00 0.00 O HETATM 25 C16 UNL 1 -9.583 7.181 0.311 1.00 0.00 C HETATM 26 O10 UNL 1 -10.773 7.863 -0.154 1.00 0.00 O HETATM 27 C17 UNL 1 -8.818 7.982 1.186 1.00 0.00 C HETATM 28 O11 UNL 1 -9.371 9.229 1.399 1.00 0.00 O HETATM 29 C18 UNL 1 -6.045 5.479 1.888 1.00 0.00 C HETATM 30 O12 UNL 1 -5.406 5.073 0.754 1.00 0.00 O HETATM 31 O13 UNL 1 -5.641 5.254 3.120 1.00 0.00 O HETATM 32 C19 UNL 1 -4.955 4.475 4.010 1.00 0.00 C HETATM 33 C20 UNL 1 -4.126 3.377 3.476 1.00 0.00 C HETATM 34 O14 UNL 1 -4.758 2.435 2.627 1.00 0.00 O HETATM 35 C21 UNL 1 -5.989 1.906 2.954 1.00 0.00 C HETATM 36 O15 UNL 1 -6.938 2.266 2.068 1.00 0.00 O HETATM 37 C22 UNL 1 -6.459 1.078 4.015 1.00 0.00 C HETATM 38 C23 UNL 1 -7.466 1.663 4.807 1.00 0.00 C HETATM 39 C24 UNL 1 -8.151 0.888 5.761 1.00 0.00 C HETATM 40 O16 UNL 1 -9.139 1.743 6.454 1.00 0.00 O HETATM 41 C25 UNL 1 -7.882 -0.350 5.928 1.00 0.00 C HETATM 42 O17 UNL 1 -8.605 -1.192 6.876 1.00 0.00 O HETATM 43 C26 UNL 1 -6.885 -1.001 5.193 1.00 0.00 C HETATM 44 O18 UNL 1 -6.676 -2.340 5.471 1.00 0.00 O HETATM 45 C27 UNL 1 -6.205 -0.281 4.258 1.00 0.00 C HETATM 46 C28 UNL 1 -5.207 -1.025 3.450 1.00 0.00 C HETATM 47 C29 UNL 1 -3.963 -0.609 3.094 1.00 0.00 C HETATM 48 C30 UNL 1 -3.254 -1.466 2.183 1.00 0.00 C HETATM 49 C31 UNL 1 -3.821 -2.649 1.693 1.00 0.00 C HETATM 50 O19 UNL 1 -3.014 -3.362 0.799 1.00 0.00 O HETATM 51 C32 UNL 1 -5.076 -2.996 2.112 1.00 0.00 C HETATM 52 O20 UNL 1 -5.603 -4.236 1.618 1.00 0.00 O HETATM 53 C33 UNL 1 -5.765 -2.240 2.952 1.00 0.00 C HETATM 54 O21 UNL 1 -7.018 -2.704 3.287 1.00 0.00 O HETATM 55 C34 UNL 1 -3.127 0.476 3.511 1.00 0.00 C HETATM 56 O22 UNL 1 -2.020 0.731 2.778 1.00 0.00 O HETATM 57 O23 UNL 1 -3.277 1.338 4.545 1.00 0.00 O HETATM 58 C35 UNL 1 -3.704 2.598 4.769 1.00 0.00 C HETATM 59 C36 UNL 1 -0.170 5.456 3.243 1.00 0.00 C HETATM 60 C37 UNL 1 -1.003 6.293 2.470 1.00 0.00 C HETATM 61 C38 UNL 1 -0.545 6.924 1.359 1.00 0.00 C HETATM 62 O24 UNL 1 -1.439 7.758 0.606 1.00 0.00 O HETATM 63 C39 UNL 1 0.693 6.805 0.930 1.00 0.00 C HETATM 64 O25 UNL 1 1.191 7.468 -0.254 1.00 0.00 O HETATM 65 C40 UNL 1 1.654 5.973 1.647 1.00 0.00 C HETATM 66 O26 UNL 1 2.841 5.854 1.226 1.00 0.00 O HETATM 67 C41 UNL 1 3.961 6.479 0.773 1.00 0.00 C HETATM 68 C42 UNL 1 4.300 7.787 1.156 1.00 0.00 C HETATM 69 O27 UNL 1 3.455 8.482 2.023 1.00 0.00 O HETATM 70 C43 UNL 1 5.406 8.343 0.675 1.00 0.00 C HETATM 71 O28 UNL 1 5.895 9.645 0.950 1.00 0.00 O HETATM 72 C44 UNL 1 6.280 7.650 -0.247 1.00 0.00 C HETATM 73 O29 UNL 1 7.444 8.210 -0.697 1.00 0.00 O HETATM 74 C45 UNL 1 5.934 6.362 -0.639 1.00 0.00 C HETATM 75 C46 UNL 1 4.832 5.780 -0.137 1.00 0.00 C HETATM 76 C47 UNL 1 4.659 4.299 0.010 1.00 0.00 C HETATM 77 O30 UNL 1 3.573 3.863 -0.345 1.00 0.00 O HETATM 78 O31 UNL 1 5.671 3.470 0.536 1.00 0.00 O HETATM 79 C48 UNL 1 6.536 3.802 1.606 1.00 0.00 C HETATM 80 C49 UNL 1 7.818 2.951 1.609 1.00 0.00 C HETATM 81 C50 UNL 1 8.276 2.958 0.160 1.00 0.00 C HETATM 82 O32 UNL 1 7.138 2.904 -0.597 1.00 0.00 O HETATM 83 C51 UNL 1 6.714 3.427 -1.765 1.00 0.00 C HETATM 84 O33 UNL 1 5.991 2.593 -2.451 1.00 0.00 O HETATM 85 C52 UNL 1 6.884 4.730 -2.396 1.00 0.00 C HETATM 86 C53 UNL 1 7.450 4.540 -3.699 1.00 0.00 C HETATM 87 C54 UNL 1 7.699 5.572 -4.559 1.00 0.00 C HETATM 88 O34 UNL 1 8.255 5.422 -5.841 1.00 0.00 O HETATM 89 C55 UNL 1 7.367 6.851 -4.108 1.00 0.00 C HETATM 90 O35 UNL 1 7.631 7.876 -4.995 1.00 0.00 O HETATM 91 C56 UNL 1 6.827 7.031 -2.871 1.00 0.00 C HETATM 92 O36 UNL 1 6.512 8.349 -2.576 1.00 0.00 O HETATM 93 C57 UNL 1 6.573 5.965 -1.961 1.00 0.00 C HETATM 94 O37 UNL 1 7.627 1.704 2.147 1.00 0.00 O HETATM 95 C58 UNL 1 6.374 1.227 2.263 1.00 0.00 C HETATM 96 O38 UNL 1 6.343 0.073 3.166 1.00 0.00 O HETATM 97 C59 UNL 1 5.917 -1.138 2.771 1.00 0.00 C HETATM 98 O39 UNL 1 5.624 -1.269 1.553 1.00 0.00 O HETATM 99 C60 UNL 1 5.742 -2.346 3.585 1.00 0.00 C HETATM 100 C61 UNL 1 5.798 -2.181 4.940 1.00 0.00 C HETATM 101 C62 UNL 1 5.466 -3.230 5.785 1.00 0.00 C HETATM 102 O40 UNL 1 5.536 -3.040 7.153 1.00 0.00 O HETATM 103 C63 UNL 1 5.087 -4.416 5.253 1.00 0.00 C HETATM 104 O41 UNL 1 4.710 -5.467 6.070 1.00 0.00 O HETATM 105 C64 UNL 1 5.025 -4.657 3.847 1.00 0.00 C HETATM 106 O42 UNL 1 4.665 -5.877 3.375 1.00 0.00 O HETATM 107 C65 UNL 1 3.603 -6.703 3.739 1.00 0.00 C HETATM 108 C66 UNL 1 3.867 -7.816 4.521 1.00 0.00 C HETATM 109 O43 UNL 1 5.173 -8.152 4.978 1.00 0.00 O HETATM 110 C67 UNL 1 2.862 -8.654 4.898 1.00 0.00 C HETATM 111 O44 UNL 1 3.011 -9.781 5.655 1.00 0.00 O HETATM 112 C68 UNL 1 1.530 -8.339 4.497 1.00 0.00 C HETATM 113 O45 UNL 1 0.518 -9.220 4.828 1.00 0.00 O HETATM 114 C69 UNL 1 1.215 -7.198 3.745 1.00 0.00 C HETATM 115 C70 UNL 1 2.287 -6.467 3.374 1.00 0.00 C HETATM 116 C71 UNL 1 2.321 -5.841 1.950 1.00 0.00 C HETATM 117 O46 UNL 1 2.849 -4.777 1.790 1.00 0.00 O HETATM 118 O47 UNL 1 1.748 -6.559 0.879 1.00 0.00 O HETATM 119 C72 UNL 1 0.720 -7.348 0.660 1.00 0.00 C HETATM 120 C73 UNL 1 -0.230 -6.822 -0.459 1.00 0.00 C HETATM 121 C74 UNL 1 -0.604 -5.399 -0.136 1.00 0.00 C HETATM 122 O48 UNL 1 0.033 -4.886 0.948 1.00 0.00 O HETATM 123 C75 UNL 1 -0.115 -4.642 2.240 1.00 0.00 C HETATM 124 O49 UNL 1 0.250 -3.386 2.542 1.00 0.00 O HETATM 125 C76 UNL 1 -0.575 -5.388 3.400 1.00 0.00 C HETATM 126 C77 UNL 1 -1.749 -4.705 3.943 1.00 0.00 C HETATM 127 C78 UNL 1 -2.274 -5.257 5.032 1.00 0.00 C HETATM 128 O50 UNL 1 -3.452 -4.530 5.567 1.00 0.00 O HETATM 129 C79 UNL 1 -1.933 -6.305 5.737 1.00 0.00 C HETATM 130 O51 UNL 1 -2.571 -6.763 6.839 1.00 0.00 O HETATM 131 C80 UNL 1 -0.764 -6.976 5.213 1.00 0.00 C HETATM 132 O52 UNL 1 -0.358 -8.045 5.949 1.00 0.00 O HETATM 133 C81 UNL 1 -0.125 -6.509 4.068 1.00 0.00 C HETATM 134 O53 UNL 1 0.367 -6.868 -1.638 1.00 0.00 O HETATM 135 C82 UNL 1 1.548 -7.646 -1.804 1.00 0.00 C HETATM 136 O54 UNL 1 1.686 -7.533 -3.206 1.00 0.00 O HETATM 137 C83 UNL 1 2.774 -7.025 -3.882 1.00 0.00 C HETATM 138 O55 UNL 1 3.833 -6.714 -3.422 1.00 0.00 O HETATM 139 C84 UNL 1 2.520 -6.769 -5.393 1.00 0.00 C HETATM 140 C85 UNL 1 1.654 -7.434 -6.044 1.00 0.00 C HETATM 141 C86 UNL 1 0.849 -6.823 -7.103 1.00 0.00 C HETATM 142 O56 UNL 1 -0.049 -7.538 -7.785 1.00 0.00 O HETATM 143 C87 UNL 1 1.135 -5.493 -7.302 1.00 0.00 C HETATM 144 O57 UNL 1 0.481 -4.743 -8.270 1.00 0.00 O HETATM 145 C88 UNL 1 2.099 -4.720 -6.598 1.00 0.00 C HETATM 146 O58 UNL 1 2.179 -3.396 -6.926 1.00 0.00 O HETATM 147 C89 UNL 1 2.927 -2.346 -6.568 1.00 0.00 C HETATM 148 C90 UNL 1 3.570 -1.657 -7.630 1.00 0.00 C HETATM 149 O59 UNL 1 3.326 -2.175 -8.914 1.00 0.00 O HETATM 150 C91 UNL 1 4.332 -0.592 -7.393 1.00 0.00 C HETATM 151 O60 UNL 1 4.957 0.121 -8.393 1.00 0.00 O HETATM 152 C92 UNL 1 4.523 -0.139 -6.033 1.00 0.00 C HETATM 153 O61 UNL 1 5.274 1.014 -5.795 1.00 0.00 O HETATM 154 C93 UNL 1 3.953 -0.812 -5.010 1.00 0.00 C HETATM 155 C94 UNL 1 3.116 -1.912 -5.261 1.00 0.00 C HETATM 156 C95 UNL 1 1.964 -2.160 -4.374 1.00 0.00 C HETATM 157 O62 UNL 1 1.864 -3.453 -4.107 1.00 0.00 O HETATM 158 O63 UNL 1 1.042 -1.436 -3.766 1.00 0.00 O HETATM 159 C96 UNL 1 0.523 -0.171 -3.780 1.00 0.00 C HETATM 160 C97 UNL 1 1.337 0.886 -3.039 1.00 0.00 C HETATM 161 C98 UNL 1 2.085 0.355 -1.853 1.00 0.00 C HETATM 162 O64 UNL 1 2.131 -1.034 -1.979 1.00 0.00 O HETATM 163 C99 UNL 1 3.267 -1.789 -1.998 1.00 0.00 C HETATM 164 O65 UNL 1 3.209 -2.932 -1.411 1.00 0.00 O HETATM 165 CA0 UNL 1 4.568 -1.474 -2.591 1.00 0.00 C HETATM 166 CA1 UNL 1 5.598 -1.727 -1.624 1.00 0.00 C HETATM 167 CA2 UNL 1 6.913 -1.445 -1.840 1.00 0.00 C HETATM 168 O66 UNL 1 7.863 -1.726 -0.802 1.00 0.00 O HETATM 169 CA3 UNL 1 7.252 -0.907 -3.039 1.00 0.00 C HETATM 170 O67 UNL 1 8.536 -0.561 -3.357 1.00 0.00 O HETATM 171 CA4 UNL 1 6.252 -0.668 -4.016 1.00 0.00 C HETATM 172 O68 UNL 1 6.774 -0.190 -5.184 1.00 0.00 O HETATM 173 CA5 UNL 1 4.890 -0.945 -3.785 1.00 0.00 C HETATM 174 O69 UNL 1 0.511 1.891 -2.593 1.00 0.00 O HETATM 175 CA6 UNL 1 -0.573 2.137 -3.333 1.00 0.00 C HETATM 176 O70 UNL 1 -1.818 1.619 -2.872 1.00 0.00 O HETATM 177 CA7 UNL 1 -2.961 2.334 -2.860 1.00 0.00 C HETATM 178 O71 UNL 1 -2.818 3.546 -3.325 1.00 0.00 O HETATM 179 CA8 UNL 1 -4.291 1.954 -2.432 1.00 0.00 C HETATM 180 CA9 UNL 1 -4.617 1.048 -1.474 1.00 0.00 C HETATM 181 CB0 UNL 1 -5.962 0.643 -1.338 1.00 0.00 C HETATM 182 O72 UNL 1 -6.137 -0.338 -0.249 1.00 0.00 O HETATM 183 CB1 UNL 1 -6.942 1.071 -2.060 1.00 0.00 C HETATM 184 O73 UNL 1 -8.290 0.699 -1.975 1.00 0.00 O HETATM 185 CB2 UNL 1 -6.621 2.007 -3.047 1.00 0.00 C HETATM 186 O74 UNL 1 -7.649 2.483 -3.845 1.00 0.00 O HETATM 187 CB3 UNL 1 -5.352 2.477 -3.281 1.00 0.00 C HETATM 188 CB4 UNL 1 -0.410 1.807 -4.810 1.00 0.00 C HETATM 189 O75 UNL 1 -1.704 1.767 -5.432 1.00 0.00 O HETATM 190 CB5 UNL 1 -2.113 2.758 -6.370 1.00 0.00 C HETATM 191 O76 UNL 1 -3.140 3.458 -6.235 1.00 0.00 O HETATM 192 CB6 UNL 1 -1.367 3.074 -7.609 1.00 0.00 C HETATM 193 CB7 UNL 1 -0.813 4.379 -7.576 1.00 0.00 C HETATM 194 CB8 UNL 1 0.098 4.788 -8.581 1.00 0.00 C HETATM 195 O77 UNL 1 0.605 5.999 -8.517 1.00 0.00 O HETATM 196 CB9 UNL 1 0.429 3.933 -9.576 1.00 0.00 C HETATM 197 O78 UNL 1 1.272 4.146 -10.670 1.00 0.00 O HETATM 198 CC0 UNL 1 -0.145 2.634 -9.572 1.00 0.00 C HETATM 199 O79 UNL 1 0.190 1.708 -10.587 1.00 0.00 O HETATM 200 CC1 UNL 1 -1.037 2.214 -8.598 1.00 0.00 C HETATM 201 CC2 UNL 1 -1.727 0.927 -8.896 1.00 0.00 C HETATM 202 CC3 UNL 1 -1.958 -0.134 -8.145 1.00 0.00 C HETATM 203 CC4 UNL 1 -2.725 -1.207 -8.718 1.00 0.00 C HETATM 204 CC5 UNL 1 -3.238 -1.235 -9.958 1.00 0.00 C HETATM 205 O80 UNL 1 -3.980 -2.242 -10.549 1.00 0.00 O HETATM 206 CC6 UNL 1 -2.973 -0.078 -10.719 1.00 0.00 C HETATM 207 O81 UNL 1 -3.514 -0.046 -12.023 1.00 0.00 O HETATM 208 CC7 UNL 1 -2.256 0.993 -10.272 1.00 0.00 C HETATM 209 O82 UNL 1 -2.082 2.027 -11.085 1.00 0.00 O HETATM 210 CC8 UNL 1 -1.438 -0.434 -6.762 1.00 0.00 C HETATM 211 O83 UNL 1 -2.389 -1.090 -6.108 1.00 0.00 O HETATM 212 O84 UNL 1 -0.321 -0.213 -6.115 1.00 0.00 O HETATM 213 CC9 UNL 1 0.248 0.502 -5.104 1.00 0.00 C HETATM 214 CD0 UNL 1 2.801 -5.393 -5.645 1.00 0.00 C HETATM 215 CD1 UNL 1 1.471 -8.947 -1.175 1.00 0.00 C HETATM 216 O85 UNL 1 0.760 -9.961 -1.768 1.00 0.00 O HETATM 217 CD2 UNL 1 0.078 -10.159 -2.915 1.00 0.00 C HETATM 218 O86 UNL 1 0.796 -10.532 -3.963 1.00 0.00 O HETATM 219 CD3 UNL 1 -1.365 -10.017 -3.186 1.00 0.00 C HETATM 220 CD4 UNL 1 -1.681 -9.274 -4.277 1.00 0.00 C HETATM 221 CD5 UNL 1 -3.052 -9.173 -4.797 1.00 0.00 C HETATM 222 O87 UNL 1 -3.149 -8.426 -5.868 1.00 0.00 O HETATM 223 CD6 UNL 1 -3.991 -9.884 -4.120 1.00 0.00 C HETATM 224 O88 UNL 1 -5.338 -9.850 -4.587 1.00 0.00 O HETATM 225 CD7 UNL 1 -3.687 -10.644 -3.015 1.00 0.00 C HETATM 226 O89 UNL 1 -4.733 -11.333 -2.408 1.00 0.00 O HETATM 227 CD8 UNL 1 -2.388 -10.729 -2.518 1.00 0.00 C HETATM 228 CD9 UNL 1 -2.206 -11.651 -1.408 1.00 0.00 C HETATM 229 CE0 UNL 1 -1.648 -11.482 -0.178 1.00 0.00 C HETATM 230 CE1 UNL 1 -1.533 -12.598 0.658 1.00 0.00 C HETATM 231 CE2 UNL 1 -1.904 -13.862 0.396 1.00 0.00 C HETATM 232 O90 UNL 1 -1.822 -14.991 1.140 1.00 0.00 O HETATM 233 CE3 UNL 1 -2.503 -13.997 -0.929 1.00 0.00 C HETATM 234 O91 UNL 1 -2.935 -15.257 -1.282 1.00 0.00 O HETATM 235 CE4 UNL 1 -2.634 -12.962 -1.755 1.00 0.00 C HETATM 236 O92 UNL 1 -3.227 -13.217 -3.000 1.00 0.00 O HETATM 237 CE5 UNL 1 -1.261 -10.186 0.432 1.00 0.00 C HETATM 238 O93 UNL 1 -1.874 -9.993 1.635 1.00 0.00 O HETATM 239 O94 UNL 1 -0.459 -9.213 0.041 1.00 0.00 O HETATM 240 CE6 UNL 1 0.900 -8.787 0.230 1.00 0.00 C HETATM 241 CE7 UNL 1 5.370 -3.546 3.056 1.00 0.00 C HETATM 242 CE8 UNL 1 5.379 2.164 2.986 1.00 0.00 C HETATM 243 O95 UNL 1 5.266 1.792 4.297 1.00 0.00 O HETATM 244 CE9 UNL 1 5.915 1.884 5.466 1.00 0.00 C HETATM 245 O96 UNL 1 7.072 1.285 5.600 1.00 0.00 O HETATM 246 CF0 UNL 1 5.579 2.559 6.734 1.00 0.00 C HETATM 247 CF1 UNL 1 5.699 1.684 7.853 1.00 0.00 C HETATM 248 CF2 UNL 1 5.405 1.976 9.146 1.00 0.00 C HETATM 249 O97 UNL 1 5.581 1.021 10.162 1.00 0.00 O HETATM 250 CF3 UNL 1 4.938 3.252 9.381 1.00 0.00 C HETATM 251 O98 UNL 1 4.600 3.628 10.665 1.00 0.00 O HETATM 252 CF4 UNL 1 4.808 4.146 8.324 1.00 0.00 C HETATM 253 O99 UNL 1 4.362 5.355 8.793 1.00 0.00 O HETATM 254 CF5 UNL 1 5.124 3.827 7.002 1.00 0.00 C HETATM 255 CF6 UNL 1 5.061 4.993 6.048 1.00 0.00 C HETATM 256 CF7 UNL 1 6.141 5.489 5.351 1.00 0.00 C HETATM 257 CF8 UNL 1 6.158 6.825 4.881 1.00 0.00 C HETATM 258 CF9 UNL 1 5.031 7.623 5.130 1.00 0.00 C HETATM 259 OA0 UNL 1 5.058 8.960 4.671 1.00 0.00 O HETATM 260 CG0 UNL 1 3.982 7.139 5.772 1.00 0.00 C HETATM 261 OA1 UNL 1 2.823 7.920 6.015 1.00 0.00 O HETATM 262 CG1 UNL 1 3.956 5.814 6.251 1.00 0.00 C HETATM 263 OA2 UNL 1 2.851 5.285 6.905 1.00 0.00 O HETATM 264 CG2 UNL 1 7.252 4.678 4.787 1.00 0.00 C HETATM 265 OA3 UNL 1 8.377 5.035 5.030 1.00 0.00 O HETATM 266 OA4 UNL 1 6.942 3.539 3.961 1.00 0.00 O HETATM 267 CG3 UNL 1 5.941 3.591 2.939 1.00 0.00 C HETATM 268 CG4 UNL 1 1.097 5.361 2.775 1.00 0.00 C HETATM 269 H1 UNL 1 -2.046 3.200 6.084 1.00 0.00 H HETATM 270 H2 UNL 1 -3.606 6.031 4.469 1.00 0.00 H HETATM 271 H3 UNL 1 -5.554 5.571 6.652 1.00 0.00 H HETATM 272 H4 UNL 1 -4.821 7.076 6.038 1.00 0.00 H HETATM 273 H5 UNL 1 -6.535 9.970 5.638 1.00 0.00 H HETATM 274 H6 UNL 1 -5.539 12.064 5.367 1.00 0.00 H HETATM 275 H7 UNL 1 -5.084 12.498 2.068 1.00 0.00 H HETATM 276 H8 UNL 1 -7.238 8.835 0.038 1.00 0.00 H HETATM 277 H9 UNL 1 -7.797 4.464 0.134 1.00 0.00 H HETATM 278 H10 UNL 1 -10.987 5.660 -1.032 1.00 0.00 H HETATM 279 H11 UNL 1 -11.442 7.449 -0.726 1.00 0.00 H HETATM 280 H12 UNL 1 -8.977 9.824 2.052 1.00 0.00 H HETATM 281 H13 UNL 1 -5.772 3.930 4.607 1.00 0.00 H HETATM 282 H14 UNL 1 -3.199 3.702 3.008 1.00 0.00 H HETATM 283 H15 UNL 1 -7.782 2.688 4.717 1.00 0.00 H HETATM 284 H16 UNL 1 -10.014 0.748 6.510 1.00 0.00 H HETATM 285 H17 UNL 1 -7.898 -1.333 7.722 1.00 0.00 H HETATM 286 H18 UNL 1 -7.249 -2.842 6.097 1.00 0.00 H HETATM 287 H19 UNL 1 -2.281 -1.226 1.854 1.00 0.00 H HETATM 288 H20 UNL 1 -3.464 -4.184 0.396 1.00 0.00 H HETATM 289 H21 UNL 1 -5.028 -4.851 1.081 1.00 0.00 H HETATM 290 H22 UNL 1 -7.377 -3.563 2.924 1.00 0.00 H HETATM 291 H23 UNL 1 -4.614 2.635 5.471 1.00 0.00 H HETATM 292 H24 UNL 1 -2.004 6.403 2.837 1.00 0.00 H HETATM 293 H25 UNL 1 -2.378 7.854 0.897 1.00 0.00 H HETATM 294 H26 UNL 1 0.388 7.982 -0.708 1.00 0.00 H HETATM 295 H27 UNL 1 3.641 9.467 2.225 1.00 0.00 H HETATM 296 H28 UNL 1 5.376 10.243 1.563 1.00 0.00 H HETATM 297 H29 UNL 1 7.866 9.048 -0.381 1.00 0.00 H HETATM 298 H30 UNL 1 6.883 4.860 1.570 1.00 0.00 H HETATM 299 H31 UNL 1 8.575 3.519 2.215 1.00 0.00 H HETATM 300 H32 UNL 1 8.962 2.113 -0.081 1.00 0.00 H HETATM 301 H33 UNL 1 8.800 3.940 -0.000 1.00 0.00 H HETATM 302 H34 UNL 1 7.665 3.567 -4.092 1.00 0.00 H HETATM 303 H35 UNL 1 8.424 4.482 -6.114 1.00 0.00 H HETATM 304 H36 UNL 1 7.576 8.849 -4.874 1.00 0.00 H HETATM 305 H37 UNL 1 6.577 9.127 -3.178 1.00 0.00 H HETATM 306 H38 UNL 1 5.947 0.822 1.317 1.00 0.00 H HETATM 307 H39 UNL 1 6.120 -1.281 5.430 1.00 0.00 H HETATM 308 H40 UNL 1 5.421 -3.703 7.855 1.00 0.00 H HETATM 309 H41 UNL 1 4.597 -5.344 7.072 1.00 0.00 H HETATM 310 H42 UNL 1 5.921 -7.470 4.806 1.00 0.00 H HETATM 311 H43 UNL 1 3.876 -10.168 6.051 1.00 0.00 H HETATM 312 H44 UNL 1 0.736 -10.144 5.238 1.00 0.00 H HETATM 313 H45 UNL 1 0.064 -7.512 1.591 1.00 0.00 H HETATM 314 H46 UNL 1 -1.109 -7.455 -0.367 1.00 0.00 H HETATM 315 H47 UNL 1 -0.322 -4.760 -1.013 1.00 0.00 H HETATM 316 H48 UNL 1 -1.703 -5.402 -0.172 1.00 0.00 H HETATM 317 H49 UNL 1 -2.142 -3.804 3.614 1.00 0.00 H HETATM 318 H50 UNL 1 -3.851 -4.913 6.371 1.00 0.00 H HETATM 319 H51 UNL 1 -2.375 -7.487 7.434 1.00 0.00 H HETATM 320 H52 UNL 1 -0.777 -8.281 6.873 1.00 0.00 H HETATM 321 H53 UNL 1 2.453 -7.128 -1.393 1.00 0.00 H HETATM 322 H54 UNL 1 1.380 -8.482 -5.864 1.00 0.00 H HETATM 323 H55 UNL 1 -0.295 -8.489 -7.699 1.00 0.00 H HETATM 324 H56 UNL 1 -0.160 -5.180 -8.874 1.00 0.00 H HETATM 325 H57 UNL 1 3.724 -1.891 -9.764 1.00 0.00 H HETATM 326 H58 UNL 1 4.807 -0.191 -9.389 1.00 0.00 H HETATM 327 H59 UNL 1 5.136 1.488 -4.850 1.00 0.00 H HETATM 328 H60 UNL 1 -0.459 -0.210 -3.235 1.00 0.00 H HETATM 329 H61 UNL 1 2.064 1.293 -3.750 1.00 0.00 H HETATM 330 H62 UNL 1 3.119 0.741 -1.775 1.00 0.00 H HETATM 331 H63 UNL 1 1.556 0.584 -0.893 1.00 0.00 H HETATM 332 H64 UNL 1 5.363 -2.261 -0.713 1.00 0.00 H HETATM 333 H65 UNL 1 8.835 -1.599 -0.933 1.00 0.00 H HETATM 334 H66 UNL 1 9.330 -0.546 -2.730 1.00 0.00 H HETATM 335 H67 UNL 1 7.718 -0.059 -5.449 1.00 0.00 H HETATM 336 H68 UNL 1 -0.761 3.260 -3.395 1.00 0.00 H HETATM 337 H69 UNL 1 -3.926 0.639 -0.765 1.00 0.00 H HETATM 338 H70 UNL 1 -7.131 -0.651 -0.207 1.00 0.00 H HETATM 339 H71 UNL 1 -8.620 0.021 -1.306 1.00 0.00 H HETATM 340 H72 UNL 1 -8.607 2.223 -3.819 1.00 0.00 H HETATM 341 H73 UNL 1 -5.061 3.157 -4.018 1.00 0.00 H HETATM 342 H74 UNL 1 0.196 2.649 -5.226 1.00 0.00 H HETATM 343 H75 UNL 1 -1.080 5.106 -6.850 1.00 0.00 H HETATM 344 H76 UNL 1 0.998 6.808 -8.550 1.00 0.00 H HETATM 345 H77 UNL 1 1.800 4.893 -10.982 1.00 0.00 H HETATM 346 H78 UNL 1 0.824 2.004 -11.304 1.00 0.00 H HETATM 347 H79 UNL 1 -2.904 -2.075 -8.057 1.00 0.00 H HETATM 348 H80 UNL 1 -4.218 -3.055 -10.074 1.00 0.00 H HETATM 349 H81 UNL 1 -3.336 0.736 -12.594 1.00 0.00 H HETATM 350 H82 UNL 1 -2.345 2.250 -11.973 1.00 0.00 H HETATM 351 H83 UNL 1 1.313 0.768 -5.480 1.00 0.00 H HETATM 352 H84 UNL 1 3.617 -4.928 -5.127 1.00 0.00 H HETATM 353 H85 UNL 1 2.517 -9.401 -0.969 1.00 0.00 H HETATM 354 H86 UNL 1 -0.982 -8.736 -4.891 1.00 0.00 H HETATM 355 H87 UNL 1 -2.919 -7.855 -6.568 1.00 0.00 H HETATM 356 H88 UNL 1 -5.480 -9.388 -5.464 1.00 0.00 H HETATM 357 H89 UNL 1 -5.640 -11.320 -2.834 1.00 0.00 H HETATM 358 H90 UNL 1 -1.098 -12.473 1.685 1.00 0.00 H HETATM 359 H91 UNL 1 -1.485 -15.055 2.049 1.00 0.00 H HETATM 360 H92 UNL 1 -2.863 -16.018 -0.638 1.00 0.00 H HETATM 361 H93 UNL 1 -3.477 -14.133 -3.235 1.00 0.00 H HETATM 362 H94 UNL 1 1.477 -9.385 0.919 1.00 0.00 H HETATM 363 H95 UNL 1 5.347 -3.648 2.003 1.00 0.00 H HETATM 364 H96 UNL 1 4.465 2.095 2.414 1.00 0.00 H HETATM 365 H97 UNL 1 6.140 0.678 7.689 1.00 0.00 H HETATM 366 H98 UNL 1 5.370 1.362 11.116 1.00 0.00 H HETATM 367 H99 UNL 1 4.213 4.504 10.946 1.00 0.00 H HETATM 368 HA0 UNL 1 4.160 6.239 8.658 1.00 0.00 H HETATM 369 HA1 UNL 1 7.011 7.228 4.404 1.00 0.00 H HETATM 370 HA2 UNL 1 5.872 9.324 4.246 1.00 0.00 H HETATM 371 HA3 UNL 1 2.834 8.860 5.654 1.00 0.00 H HETATM 372 HA4 UNL 1 2.052 5.890 7.041 1.00 0.00 H HETATM 373 HA5 UNL 1 5.166 4.323 3.153 1.00 0.00 H HETATM 374 HA6 UNL 1 1.777 4.701 3.362 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 59 CONECT 3 4 CONECT 4 5 58 269 CONECT 5 6 CONECT 6 7 32 270 CONECT 7 8 271 272 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 19 CONECT 12 13 273 CONECT 13 14 15 15 CONECT 14 274 CONECT 15 16 17 CONECT 16 275 CONECT 17 18 19 19 CONECT 18 276 CONECT 19 20 CONECT 20 21 21 27 CONECT 21 22 29 CONECT 22 23 23 277 CONECT 23 24 25 CONECT 24 278 CONECT 25 26 27 27 CONECT 26 279 CONECT 27 28 CONECT 28 280 CONECT 29 30 30 31 CONECT 31 32 CONECT 32 33 281 CONECT 33 34 58 282 CONECT 34 35 CONECT 35 36 36 37 CONECT 37 38 38 45 CONECT 38 39 283 CONECT 39 40 41 41 CONECT 40 284 CONECT 41 42 43 CONECT 42 285 CONECT 43 44 45 45 CONECT 44 286 CONECT 45 46 CONECT 46 47 47 53 CONECT 47 48 55 CONECT 48 49 49 287 CONECT 49 50 51 CONECT 50 288 CONECT 51 52 53 53 CONECT 52 289 CONECT 53 54 CONECT 54 290 CONECT 55 56 56 57 CONECT 57 58 CONECT 58 291 CONECT 59 60 60 268 CONECT 60 61 292 CONECT 61 62 63 63 CONECT 62 293 CONECT 63 64 65 CONECT 64 294 CONECT 65 66 268 268 CONECT 66 67 CONECT 67 68 68 75 CONECT 68 69 70 CONECT 69 295 CONECT 70 71 72 72 CONECT 71 296 CONECT 72 73 74 CONECT 73 297 CONECT 74 75 75 93 CONECT 75 76 CONECT 76 77 77 78 CONECT 78 79 CONECT 79 80 267 298 CONECT 80 81 94 299 CONECT 81 82 300 301 CONECT 82 83 CONECT 83 84 84 85 CONECT 85 86 86 93 CONECT 86 87 302 CONECT 87 88 89 89 CONECT 88 303 CONECT 89 90 91 CONECT 90 304 CONECT 91 92 93 93 CONECT 92 305 CONECT 94 95 CONECT 95 96 242 306 CONECT 96 97 CONECT 97 98 98 99 CONECT 99 100 100 241 CONECT 100 101 307 CONECT 101 102 103 103 CONECT 102 308 CONECT 103 104 105 CONECT 104 309 CONECT 105 106 241 241 CONECT 106 107 CONECT 107 108 108 115 CONECT 108 109 110 CONECT 109 310 CONECT 110 111 112 112 CONECT 111 311 CONECT 112 113 114 CONECT 113 312 CONECT 114 115 115 133 CONECT 115 116 CONECT 116 117 117 118 CONECT 118 119 CONECT 119 120 240 313 CONECT 120 121 134 314 CONECT 121 122 315 316 CONECT 122 123 CONECT 123 124 124 125 CONECT 125 126 126 133 CONECT 126 127 317 CONECT 127 128 129 129 CONECT 128 318 CONECT 129 130 131 CONECT 130 319 CONECT 131 132 133 133 CONECT 132 320 CONECT 134 135 CONECT 135 136 215 321 CONECT 136 137 CONECT 137 138 138 139 CONECT 139 140 140 214 CONECT 140 141 322 CONECT 141 142 143 143 CONECT 142 323 CONECT 143 144 145 CONECT 144 324 CONECT 145 146 214 214 CONECT 146 147 CONECT 147 148 148 155 CONECT 148 149 150 CONECT 149 325 CONECT 150 151 152 152 CONECT 151 326 CONECT 152 153 154 CONECT 153 327 CONECT 154 155 155 173 CONECT 155 156 CONECT 156 157 157 158 CONECT 158 159 CONECT 159 160 213 328 CONECT 160 161 174 329 CONECT 161 162 330 331 CONECT 162 163 CONECT 163 164 164 165 CONECT 165 166 166 173 CONECT 166 167 332 CONECT 167 168 169 169 CONECT 168 333 CONECT 169 170 171 CONECT 170 334 CONECT 171 172 173 173 CONECT 172 335 CONECT 174 175 CONECT 175 176 188 336 CONECT 176 177 CONECT 177 178 178 179 CONECT 179 180 180 187 CONECT 180 181 337 CONECT 181 182 183 183 CONECT 182 338 CONECT 183 184 185 CONECT 184 339 CONECT 185 186 187 187 CONECT 186 340 CONECT 187 341 CONECT 188 189 213 342 CONECT 189 190 CONECT 190 191 191 192 CONECT 192 193 193 200 CONECT 193 194 343 CONECT 194 195 196 196 CONECT 195 344 CONECT 196 197 198 CONECT 197 345 CONECT 198 199 200 200 CONECT 199 346 CONECT 200 201 CONECT 201 202 202 208 CONECT 202 203 210 CONECT 203 204 204 347 CONECT 204 205 206 CONECT 205 348 CONECT 206 207 208 208 CONECT 207 349 CONECT 208 209 CONECT 209 350 CONECT 210 211 211 212 CONECT 212 213 CONECT 213 351 CONECT 214 352 CONECT 215 216 240 353 CONECT 216 217 CONECT 217 218 218 219 CONECT 219 220 220 227 CONECT 220 221 354 CONECT 221 222 223 223 CONECT 222 355 CONECT 223 224 225 CONECT 224 356 CONECT 225 226 227 227 CONECT 226 357 CONECT 227 228 CONECT 228 229 229 235 CONECT 229 230 237 CONECT 230 231 231 358 CONECT 231 232 233 CONECT 232 359 CONECT 233 234 235 235 CONECT 234 360 CONECT 235 236 CONECT 236 361 CONECT 237 238 238 239 CONECT 239 240 CONECT 240 362 CONECT 241 363 CONECT 242 243 267 364 CONECT 243 244 CONECT 244 245 245 246 CONECT 246 247 247 254 CONECT 247 248 365 CONECT 248 249 250 250 CONECT 249 366 CONECT 250 251 252 CONECT 251 367 CONECT 252 253 254 254 CONECT 253 368 CONECT 254 255 CONECT 255 256 256 262 CONECT 256 257 264 CONECT 257 258 258 369 CONECT 258 259 260 CONECT 259 370 CONECT 260 261 262 262 CONECT 261 371 CONECT 262 263 CONECT 263 372 CONECT 264 265 265 266 CONECT 266 267 CONECT 267 373 CONECT 268 374 END SMILES for HMDB0302936 (Lambertianin D)OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C(OC%10=CC(=CC(O)=C%10O)C(=O)OC%10OC%11COC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%11C%11OC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%10%11)=C9C(=O)OC8C8OC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 INCHI for HMDB0302936 (Lambertianin D)InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2 3D Structure for HMDB0302936 (Lambertianin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C164H106O104 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 3740.534 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 3738.30057408 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 36-[5-({[36-(5-{[(36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 36-[5-({[36-(5-{[(36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C(OC%10=CC(=CC(O)=C%10O)C(=O)OC%10OC%11COC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%11C%11OC(=O)C%12=C(C(O)=C(O)C(O)=C%12)C%12=C(O)C(O)=C(O)C=C%12C(=O)OC%10%11)=C9C(=O)OC8C8OC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC78)=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WZQCGDLPTFKQNG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Source
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB006960 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24684827 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Lambertianin D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44460483 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
