Showing metabocard for Inulin (MMDBc0048270)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-04-29 21:55:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:36:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0048270 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Inulin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Inulin is only found in individuals that have used or taken this drug. It is a starch found in the tubers and roots of many plants. Since it is hydrolyzable to fructose, it is classified as a fructosan. It has been used in physiologic investigation for determination of the rate of glomerular function. [PubChem]As a diagnostic agent, inulin is readily soluble and essentially indigestible. It readily passes through the blood and into the urine. It is neither secreted nor resorbed by the kidney making it an excellent indicator for renal clearance rates. The inulin clearance test has largely been succeeded by the creatinine clearance test as a measure of glomerular filtration rate. As a hypoglycemic agent, inulin is not digestible by human enzymes ptyalin and amylase, which are designed to digest starch. As a result, inulin passes through much of the digestive system intact. It is only in the colon that bacteria metabolise inulin, with the release of significant quantities of carbon dioxide and/or methane. Because inulin is not broken down into simple sugars (monosaccharides) by normal digestion, it does not elevate blood sugar levels, hence, helping diabetics regulate blood sugar levels. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb72aa4d58>
Mrv1652307191923542D
535572 0 0 0 0 999 V2000
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533535 1 0 0 0 0
M END
3D MOL for #<Metabolite:0x00007fdb72aa4d58>HMDB0014776
RDKit 3D
Inulin
801838 0 0 0 0 0 0 0 0999 V2000
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1.8987 4.4446 0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 4.7318 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8416 1.3660 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6389 -3.7260 6.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.5321 -2.9259 6.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4720 -2.2013 7.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.9396 1.4923 4.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8206 1.4768 3.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7005 2.2088 4.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5716 2.2005 3.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 2.8782 4.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8260 5.1909 4.5576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 6.4650 4.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 7.4842 4.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 8.6963 4.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 9.8036 4.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 10.9468 4.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 12.1393 3.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2960 13.0822 3.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 12.6407 2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 12.3076 1.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8765 11.9243 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 11.5044 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2091 11.0689 -2.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 10.5745 -3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 10.1368 -4.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 9.5542 -5.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x00007fdb72aa4d58>
Mrv1652307191923542D
535572 0 0 0 0 999 V2000
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128129 1 0 0 0 0
128130 1 0 0 0 0
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285286 1 0 0 0 0
285287 1 0 0 0 0
74288 1 0 0 0 0
288289 1 0 0 0 0
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291292 1 0 0 0 0
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300302 1 0 0 0 0
302303 1 0 0 0 0
300304 1 0 0 0 0
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68318 1 0 0 0 0
318319 1 0 0 0 0
318320 1 0 0 0 0
65321 1 0 0 0 0
321322 1 0 0 0 0
322323 1 0 0 0 0
322324 1 0 0 0 0
324325 1 0 0 0 0
322326 1 0 0 0 0
326327 1 0 0 0 0
326328 1 0 0 0 0
326329 1 0 0 0 0
65329 1 0 0 0 0
329330 1 0 0 0 0
329331 1 0 0 0 0
62332 1 0 0 0 0
332333 1 0 0 0 0
333334 1 0 0 0 0
333335 1 0 0 0 0
335336 1 0 0 0 0
333337 1 0 0 0 0
337338 1 0 0 0 0
337339 1 0 0 0 0
337340 1 0 0 0 0
62340 1 0 0 0 0
340341 1 0 0 0 0
340342 1 0 0 0 0
59343 1 0 0 0 0
343344 1 0 0 0 0
344345 1 0 0 0 0
344346 1 0 0 0 0
346347 1 0 0 0 0
344348 1 0 0 0 0
348349 1 0 0 0 0
348350 1 0 0 0 0
348351 1 0 0 0 0
59351 1 0 0 0 0
351352 1 0 0 0 0
351353 1 0 0 0 0
56354 1 0 0 0 0
354355 1 0 0 0 0
355356 1 0 0 0 0
355357 1 0 0 0 0
357358 1 0 0 0 0
355359 1 0 0 0 0
359360 1 0 0 0 0
359361 1 0 0 0 0
359362 1 0 0 0 0
56362 1 0 0 0 0
362363 1 0 0 0 0
362364 1 0 0 0 0
53365 1 0 0 0 0
365366 1 0 0 0 0
366367 1 0 0 0 0
366368 1 0 0 0 0
368369 1 0 0 0 0
366370 1 0 0 0 0
370371 1 0 0 0 0
370372 1 0 0 0 0
370373 1 0 0 0 0
53373 1 0 0 0 0
373374 1 0 0 0 0
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50376 1 0 0 0 0
376377 1 0 0 0 0
377378 1 0 0 0 0
377379 1 0 0 0 0
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381382 1 0 0 0 0
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447449 1 0 0 0 0
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32450 1 0 0 0 0
450451 1 0 0 0 0
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29453 1 0 0 0 0
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454456 1 0 0 0 0
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458459 1 0 0 0 0
458460 1 0 0 0 0
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29461 1 0 0 0 0
461462 1 0 0 0 0
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26464 1 0 0 0 0
464465 1 0 0 0 0
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469470 1 0 0 0 0
469471 1 0 0 0 0
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26472 1 0 0 0 0
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23475 1 0 0 0 0
475476 1 0 0 0 0
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478479 1 0 0 0 0
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480481 1 0 0 0 0
480482 1 0 0 0 0
480483 1 0 0 0 0
23483 1 0 0 0 0
483484 1 0 0 0 0
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20486 1 0 0 0 0
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487489 1 0 0 0 0
489490 1 0 0 0 0
487491 1 0 0 0 0
491492 1 0 0 0 0
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20494 1 0 0 0 0
494495 1 0 0 0 0
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17497 1 0 0 0 0
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500501 1 0 0 0 0
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17505 1 0 0 0 0
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14508 1 0 0 0 0
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14516 1 0 0 0 0
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11519 1 0 0 0 0
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11527 1 0 0 0 0
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527529 1 0 0 0 0
6530 1 0 0 0 0
530531 1 0 0 0 0
530532 1 0 0 0 0
530533 1 0 0 0 0
2533 1 0 0 0 0
533534 1 0 0 0 0
533535 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0048270
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C1(CO)OC(CO)(OCC2(OCC3(OCC4(OCC5(OCC6(OCC7(OCC8(OCC9(OCC%10(OCC%11(OCC%12(OCC%13(OCC%14(OCC%15(OCC%16(OCC%17(OCC%18(OCC%19(OCC%20(OCC%21(OCC%22(OCC%23(OCC%24(OCC%25(OCC%26(OCC%27(OCC%28(OCC%29(OCC%30(OCC%31(OCC%32(OCC%33(OCC%34(OCC%35(OCC%36(OCC%37(OC%38([H])OC([H])(CO)C([H])(O)C([H])(O)C%38([H])O)OC([H])(CO)C([H])(O)C%37([H])O)OC([H])(CO)C([H])(O)C%36([H])O)OC([H])(CO)C([H])(O)C%35([H])O)OC([H])(CO)C([H])(O)C%34([H])O)OC([H])(CO)C([H])(O)C%33([H])O)OC([H])(CO)C([H])(O)C%32([H])O)OC([H])(CO)C([H])(O)C%31([H])O)OC([H])(CO)C([H])(O)C%30([H])O)OC([H])(CO)C([H])(O)C%29([H])O)OC([H])(CO)C([H])(O)C%28([H])O)OC([H])(CO)C([H])(O)C%27([H])O)OC([H])(CO)C([H])(O)C%26([H])O)OC([H])(CO)C([H])(O)C%25([H])O)OC([H])(CO)C([H])(O)C%24([H])O)OC([H])(CO)C([H])(O)C%23([H])O)OC([H])(CO)C([H])(O)C%22([H])O)OC([H])(CO)C([H])(O)C%21([H])O)OC([H])(CO)C([H])(O)C%20([H])O)OC([H])(CO)C([H])(O)C%19([H])O)OC([H])(CO)C([H])(O)C%18([H])O)OC([H])(CO)C([H])(O)C%17([H])O)OC([H])(CO)C([H])(O)C%16([H])O)OC([H])(CO)C([H])(O)C%15([H])O)OC([H])(CO)C([H])(O)C%14([H])O)OC([H])(CO)C([H])(O)C%13([H])O)OC([H])(CO)C([H])(O)C%12([H])O)OC([H])(CO)C([H])(O)C%11([H])O)OC([H])(CO)C([H])(O)C%10([H])O)OC([H])(CO)C([H])(O)C9([H])O)OC([H])(CO)C([H])(O)C8([H])O)OC([H])(CO)C([H])(O)C7([H])O)OC([H])(CO)C([H])(O)C6([H])O)OC([H])(CO)C([H])(O)C5([H])O)OC([H])(CO)C([H])(O)C4([H])O)OC([H])(CO)C([H])(O)C3([H])O)OC([H])(CO)C([H])(O)C2([H])O)C([H])(O)C1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C228H382O191/c229-1-76-114(268)152(306)153(307)191(381-76)419-228(190(344)151(305)113(38-266)418-228)75-380-227(189(343)150(304)112(37-265)417-227)74-379-226(188(342)149(303)111(36-264)416-226)73-378-225(187(341)148(302)110(35-263)415-225)72-377-224(186(340)147(301)109(34-262)414-224)71-376-223(185(339)146(300)108(33-261)413-223)70-375-222(184(338)145(299)107(32-260)412-222)69-374-221(183(337)144(298)106(31-259)411-221)68-373-220(182(336)143(297)105(30-258)410-220)67-372-219(181(335)142(296)104(29-257)409-219)66-371-218(180(334)141(295)103(28-256)408-218)65-370-217(179(333)140(294)102(27-255)407-217)64-369-216(178(332)139(293)101(26-254)406-216)63-368-215(177(331)138(292)100(25-253)405-215)62-367-214(176(330)137(291)99(24-252)404-214)61-366-213(175(329)136(290)98(23-251)403-213)60-365-212(174(328)135(289)97(22-250)402-212)59-364-211(173(327)134(288)96(21-249)401-211)58-363-210(172(326)133(287)95(20-248)400-210)57-362-209(171(325)132(286)94(19-247)399-209)56-361-208(170(324)131(285)93(18-246)398-208)55-360-207(169(323)130(284)92(17-245)397-207)54-359-206(168(322)129(283)91(16-244)396-206)53-358-205(167(321)128(282)90(15-243)395-205)52-357-204(166(320)127(281)89(14-242)394-204)51-356-203(165(319)126(280)88(13-241)393-203)50-355-202(164(318)125(279)87(12-240)392-202)49-354-201(163(317)124(278)86(11-239)391-201)48-353-200(162(316)123(277)85(10-238)390-200)47-352-199(161(315)122(276)84(9-237)389-199)46-351-198(160(314)121(275)83(8-236)388-198)45-350-197(159(313)120(274)82(7-235)387-197)44-349-196(158(312)119(273)81(6-234)386-196)43-348-195(157(311)118(272)80(5-233)385-195)42-347-194(156(310)117(271)79(4-232)384-194)41-346-193(155(309)116(270)78(3-231)383-193)40-345-192(39-267)154(308)115(269)77(2-230)382-192/h76-191,229-344H,1-75H2
> <INCHI_KEY>
JYJIGFIDKWBXDU-UHFFFAOYSA-N
> <FORMULA>
C228H382O191
> <MOLECULAR_WEIGHT>
6179.373
> <EXACT_MASS>
6176.01785472
> <JCHEM_ACCEPTOR_COUNT>
191
> <JCHEM_ATOM_COUNT>
801
> <JCHEM_AVERAGE_POLARIZABILITY>
567.3560370888306
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
116
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
-61.995481807666664
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
38
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.627340301791303
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.268317034592547
> <JCHEM_PKA_STRONGEST_BASIC>
-4.035800955250559
> <JCHEM_POLAR_SURFACE_AREA>
3038.9300000000026
> <JCHEM_REFRACTIVITY>
1251.399300000001
> <JCHEM_ROTATABLE_BOND_COUNT>
149
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007fdb72aa4d58>HMDB0014776
RDKit 3D
Inulin
801838 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for #<Metabolite:0x00007fdb72aa4d58>HEADER PROTEIN 19-JUL-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUL-19 0 HETATM 1 H UNK 0 -28.882 -4.346 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -29.626 -5.694 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -30.713 -4.603 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -32.201 -4.999 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 -28.104 -5.456 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -27.408 -6.829 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -26.115 -5.993 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -24.744 -6.694 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -26.441 -8.027 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -26.995 -9.464 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -26.028 -10.663 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -27.321 -11.499 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -28.692 -10.798 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -29.985 -11.634 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -30.682 -10.261 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -29.841 -8.971 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -30.537 -7.597 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -29.099 -7.048 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -27.903 -8.019 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -26.465 -7.470 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -26.069 -8.958 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -24.582 -9.359 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -23.491 -8.272 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -22.524 -9.471 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -23.079 -10.907 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -22.111 -12.106 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -23.404 -12.942 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -24.775 -12.241 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -26.068 -13.077 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -26.765 -11.704 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -25.924 -10.414 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -26.621 -9.040 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -25.182 -8.491 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -23.987 -9.462 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -22.548 -8.913 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -22.152 -10.401 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -20.666 -10.802 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -19.575 -9.715 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -18.608 -10.914 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -19.162 -12.351 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -18.195 -13.549 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -19.488 -14.386 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -20.859 -13.684 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -22.152 -14.521 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -22.849 -13.147 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -22.008 -11.857 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -22.704 -10.484 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -21.266 -9.934 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -20.071 -10.906 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -18.632 -10.356 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -18.236 -11.844 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -16.749 -12.246 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -15.658 -11.159 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -14.691 -12.357 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -15.246 -13.794 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -14.279 -14.992 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -15.572 -15.829 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -16.943 -15.127 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -18.236 -15.964 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -18.932 -14.590 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -18.091 -13.300 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -18.788 -11.927 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -17.350 -11.378 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -16.154 -12.349 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -14.716 -11.799 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -14.320 -13.287 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -12.833 -13.689 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.742 -12.602 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -10.775 -13.800 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -11.329 -15.237 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.488 -16.280 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -11.998 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371 H UNK 0 -15.120 -7.336 0.000 0.00 0.00 H+0 HETATM 372 O UNK 0 -13.790 -7.639 0.000 0.00 0.00 O+0 HETATM 373 C UNK 0 -14.365 -10.322 0.000 0.00 0.00 C+0 HETATM 374 H UNK 0 -13.062 -9.502 0.000 0.00 0.00 H+0 HETATM 375 O UNK 0 -12.929 -10.876 0.000 0.00 0.00 O+0 HETATM 376 O UNK 0 -19.329 -8.983 0.000 0.00 0.00 O+0 HETATM 377 C UNK 0 -18.238 -7.896 0.000 0.00 0.00 C+0 HETATM 378 H UNK 0 -17.422 -9.202 0.000 0.00 0.00 H+0 HETATM 379 C UNK 0 -18.476 -6.374 0.000 0.00 0.00 C+0 HETATM 380 O UNK 0 -17.278 -5.407 0.000 0.00 0.00 O+0 HETATM 381 C UNK 0 -16.867 -8.597 0.000 0.00 0.00 C+0 HETATM 382 H UNK 0 -17.817 -7.385 0.000 0.00 0.00 H+0 HETATM 383 O UNK 0 -15.494 -7.900 0.000 0.00 0.00 O+0 HETATM 384 C UNK 0 -17.111 -10.118 0.000 0.00 0.00 C+0 HETATM 385 H UNK 0 -18.600 -9.726 0.000 0.00 0.00 H+0 HETATM 386 O UNK 0 -16.024 -11.209 0.000 0.00 0.00 O+0 HETATM 387 O UNK 0 -23.997 -11.320 0.000 0.00 0.00 O+0 HETATM 388 C UNK 0 -25.193 -10.349 0.000 0.00 0.00 C+0 HETATM 389 H UNK 0 -24.588 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HETATM 426 H UNK 0 -19.036 -5.893 0.000 0.00 0.00 H+0 HETATM 427 O UNK 0 -17.707 -6.195 0.000 0.00 0.00 O+0 HETATM 428 C UNK 0 -18.282 -8.879 0.000 0.00 0.00 C+0 HETATM 429 H UNK 0 -16.997 -8.031 0.000 0.00 0.00 H+0 HETATM 430 O UNK 0 -16.845 -9.433 0.000 0.00 0.00 O+0 HETATM 431 O UNK 0 -23.245 -7.540 0.000 0.00 0.00 O+0 HETATM 432 C UNK 0 -22.154 -6.453 0.000 0.00 0.00 C+0 HETATM 433 H UNK 0 -21.339 -7.759 0.000 0.00 0.00 H+0 HETATM 434 C UNK 0 -22.393 -4.931 0.000 0.00 0.00 C+0 HETATM 435 O UNK 0 -21.194 -3.964 0.000 0.00 0.00 O+0 HETATM 436 C UNK 0 -20.783 -7.154 0.000 0.00 0.00 C+0 HETATM 437 H UNK 0 -21.733 -5.942 0.000 0.00 0.00 H+0 HETATM 438 O UNK 0 -19.410 -6.457 0.000 0.00 0.00 O+0 HETATM 439 C UNK 0 -21.027 -8.675 0.000 0.00 0.00 C+0 HETATM 440 H UNK 0 -22.516 -8.282 0.000 0.00 0.00 H+0 HETATM 441 O UNK 0 -19.940 -9.766 0.000 0.00 0.00 O+0 HETATM 442 O UNK 0 -27.914 -9.877 0.000 0.00 0.00 O+0 HETATM 443 C UNK 0 -29.109 -8.906 0.000 0.00 0.00 C+0 HETATM 444 H UNK 0 -30.036 -7.676 0.000 0.00 0.00 H+0 HETATM 445 C UNK 0 -30.597 -9.302 0.000 0.00 0.00 C+0 HETATM 446 O UNK 0 -31.684 -8.211 0.000 0.00 0.00 O+0 HETATM 447 C UNK 0 -28.555 -7.469 0.000 0.00 0.00 C+0 HETATM 448 H UNK 0 -28.183 -5.975 0.000 0.00 0.00 H+0 HETATM 449 O UNK 0 -29.391 -6.176 0.000 0.00 0.00 O+0 HETATM 450 C UNK 0 -27.017 -7.552 0.000 0.00 0.00 C+0 HETATM 451 H UNK 0 -28.457 -8.099 0.000 0.00 0.00 H+0 HETATM 452 O UNK 0 -26.046 -6.357 0.000 0.00 0.00 O+0 HETATM 453 O UNK 0 -25.101 -14.276 0.000 0.00 0.00 O+0 HETATM 454 C UNK 0 -25.942 -15.566 0.000 0.00 0.00 C+0 HETATM 455 H UNK 0 -26.975 -16.709 0.000 0.00 0.00 H+0 HETATM 456 C UNK 0 -25.393 -17.005 0.000 0.00 0.00 C+0 HETATM 457 O UNK 0 -26.364 -18.200 0.000 0.00 0.00 O+0 HETATM 458 C UNK 0 -27.429 -15.165 0.000 0.00 0.00 C+0 HETATM 459 H UNK 0 -28.835 -14.536 0.000 0.00 0.00 H+0 HETATM 460 O UNK 0 -28.628 -16.132 0.000 0.00 0.00 O+0 HETATM 461 C UNK 0 -27.507 -13.627 0.000 0.00 0.00 C+0 HETATM 462 H UNK 0 -27.343 -12.095 0.000 0.00 0.00 H+0 HETATM 463 O UNK 0 -28.797 -12.786 0.000 0.00 0.00 O+0 HETATM 464 O UNK 0 -21.021 -11.019 0.000 0.00 0.00 O+0 HETATM 465 C UNK 0 -19.650 -11.720 0.000 0.00 0.00 C+0 HETATM 466 H UNK 0 -18.950 -13.092 0.000 0.00 0.00 H+0 HETATM 467 C UNK 0 -18.276 -11.024 0.000 0.00 0.00 C+0 HETATM 468 O UNK 0 -16.986 -11.865 0.000 0.00 0.00 O+0 HETATM 469 C UNK 0 -19.893 -13.241 0.000 0.00 0.00 C+0 HETATM 470 H UNK 0 -21.148 -12.348 0.000 0.00 0.00 H+0 HETATM 471 O UNK 0 -18.806 -14.332 0.000 0.00 0.00 O+0 HETATM 472 C UNK 0 -21.415 -13.479 0.000 0.00 0.00 C+0 HETATM 473 H UNK 0 -19.882 -13.631 0.000 0.00 0.00 H+0 HETATM 474 O UNK 0 -22.116 -14.850 0.000 0.00 0.00 O+0 HETATM 475 O UNK 0 -24.686 -7.301 0.000 0.00 0.00 O+0 HETATM 476 C UNK 0 -24.132 -5.864 0.000 0.00 0.00 C+0 HETATM 477 H UNK 0 -23.295 -7.157 0.000 0.00 0.00 H+0 HETATM 478 C UNK 0 -24.969 -4.571 0.000 0.00 0.00 C+0 HETATM 479 O UNK 0 -24.267 -3.200 0.000 0.00 0.00 O+0 HETATM 480 C UNK 0 -22.594 -5.947 0.000 0.00 0.00 C+0 HETATM 481 H UNK 0 -22.953 -4.450 0.000 0.00 0.00 H+0 HETATM 482 O UNK 0 -21.623 -4.752 0.000 0.00 0.00 O+0 HETATM 483 C UNK 0 -22.198 -7.436 0.000 0.00 0.00 C+0 HETATM 484 H UNK 0 -20.913 -6.587 0.000 0.00 0.00 H+0 HETATM 485 O UNK 0 -20.761 -7.990 0.000 0.00 0.00 O+0 HETATM 486 O UNK 0 -27.162 -6.097 0.000 0.00 0.00 O+0 HETATM 487 C UNK 0 -26.071 -5.009 0.000 0.00 0.00 C+0 HETATM 488 H UNK 0 -27.535 -4.531 0.000 0.00 0.00 H+0 HETATM 489 C UNK 0 -26.309 -3.488 0.000 0.00 0.00 C+0 HETATM 490 O UNK 0 -25.111 -2.521 0.000 0.00 0.00 O+0 HETATM 491 C UNK 0 -24.700 -5.711 0.000 0.00 0.00 C+0 HETATM 492 H UNK 0 -25.650 -4.499 0.000 0.00 0.00 H+0 HETATM 493 O UNK 0 -23.326 -5.014 0.000 0.00 0.00 O+0 HETATM 494 C UNK 0 -24.943 -7.232 0.000 0.00 0.00 C+0 HETATM 495 H UNK 0 -26.433 -6.839 0.000 0.00 0.00 H+0 HETATM 496 O UNK 0 -23.856 -8.322 0.000 0.00 0.00 O+0 HETATM 497 O UNK 0 -31.830 -8.434 0.000 0.00 0.00 O+0 HETATM 498 C UNK 0 -33.025 -7.463 0.000 0.00 0.00 C+0 HETATM 499 H UNK 0 -34.054 -6.316 0.000 0.00 0.00 H+0 HETATM 500 C UNK 0 -34.514 -7.859 0.000 0.00 0.00 C+0 HETATM 501 O UNK 0 -35.601 -6.768 0.000 0.00 0.00 O+0 HETATM 502 C UNK 0 -32.471 -6.026 0.000 0.00 0.00 C+0 HETATM 503 H UNK 0 -31.635 -7.319 0.000 0.00 0.00 H+0 HETATM 504 O UNK 0 -33.307 -4.733 0.000 0.00 0.00 O+0 HETATM 505 C UNK 0 -30.933 -6.109 0.000 0.00 0.00 C+0 HETATM 506 H UNK 0 -31.137 -7.636 0.000 0.00 0.00 H+0 HETATM 507 O UNK 0 -29.962 -4.914 0.000 0.00 0.00 O+0 HETATM 508 O UNK 0 -29.018 -12.833 0.000 0.00 0.00 O+0 HETATM 509 C UNK 0 -29.859 -14.123 0.000 0.00 0.00 C+0 HETATM 510 H UNK 0 -30.891 -15.265 0.000 0.00 0.00 H+0 HETATM 511 C UNK 0 -29.309 -15.561 0.000 0.00 0.00 C+0 HETATM 512 O UNK 0 -30.281 -16.757 0.000 0.00 0.00 O+0 HETATM 513 C UNK 0 -31.346 -13.722 0.000 0.00 0.00 C+0 HETATM 514 H UNK 0 -32.751 -13.093 0.000 0.00 0.00 H+0 HETATM 515 O UNK 0 -32.544 -14.689 0.000 0.00 0.00 O+0 HETATM 516 C UNK 0 -31.423 -12.184 0.000 0.00 0.00 C+0 HETATM 517 H UNK 0 -31.260 -10.652 0.000 0.00 0.00 H+0 HETATM 518 O UNK 0 -32.714 -11.343 0.000 0.00 0.00 O+0 HETATM 519 O UNK 0 -24.937 -9.576 0.000 0.00 0.00 O+0 HETATM 520 C UNK 0 -23.566 -10.277 0.000 0.00 0.00 C+0 HETATM 521 H UNK 0 -22.866 -11.649 0.000 0.00 0.00 H+0 HETATM 522 C UNK 0 -22.193 -9.580 0.000 0.00 0.00 C+0 HETATM 523 O UNK 0 -20.903 -10.421 0.000 0.00 0.00 O+0 HETATM 524 C UNK 0 -23.810 -11.798 0.000 0.00 0.00 C+0 HETATM 525 H UNK 0 -25.064 -10.905 0.000 0.00 0.00 H+0 HETATM 526 O UNK 0 -22.723 -12.889 0.000 0.00 0.00 O+0 HETATM 527 C UNK 0 -25.331 -12.036 0.000 0.00 0.00 C+0 HETATM 528 H UNK 0 -23.799 -12.188 0.000 0.00 0.00 H+0 HETATM 529 O UNK 0 -26.033 -13.407 0.000 0.00 0.00 O+0 HETATM 530 C UNK 0 -28.498 -7.916 0.000 0.00 0.00 C+0 HETATM 531 H UNK 0 -28.802 -9.426 0.000 0.00 0.00 H+0 HETATM 532 O UNK 0 -28.260 -9.437 0.000 0.00 0.00 O+0 HETATM 533 C UNK 0 -29.869 -7.214 0.000 0.00 0.00 C+0 HETATM 534 H UNK 0 -30.330 -5.745 0.000 0.00 0.00 H+0 HETATM 535 O UNK 0 -31.243 -7.911 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 5 533 CONECT 3 2 4 CONECT 4 3 CONECT 5 2 6 CONECT 6 5 7 9 530 CONECT 7 6 8 CONECT 8 7 CONECT 9 6 10 CONECT 10 9 11 CONECT 11 10 12 519 527 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 508 516 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 497 505 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 486 494 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 475 483 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 464 472 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 453 461 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 442 450 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 431 439 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 420 428 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 409 417 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 398 406 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 387 395 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 376 384 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 365 373 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 354 362 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 343 351 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 332 340 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 321 329 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 310 318 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 299 307 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 288 296 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 277 285 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 266 274 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 255 263 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 244 252 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 233 241 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 222 230 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 211 219 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 200 208 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 189 197 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 178 186 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 167 175 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 156 164 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 145 153 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 134 142 CONECT 117 116 118 CONECT 118 117 119 120 131 CONECT 119 118 CONECT 120 118 121 CONECT 121 120 122 123 125 CONECT 122 121 CONECT 123 121 124 CONECT 124 123 CONECT 125 121 126 127 128 CONECT 126 125 CONECT 127 125 CONECT 128 125 129 130 131 CONECT 129 128 CONECT 130 128 CONECT 131 128 118 132 133 CONECT 132 131 CONECT 133 131 CONECT 134 116 135 CONECT 135 134 136 137 139 CONECT 136 135 CONECT 137 135 138 CONECT 138 137 CONECT 139 135 140 141 142 CONECT 140 139 CONECT 141 139 CONECT 142 139 116 143 144 CONECT 143 142 CONECT 144 142 CONECT 145 113 146 CONECT 146 145 147 148 150 CONECT 147 146 CONECT 148 146 149 CONECT 149 148 CONECT 150 146 151 152 153 CONECT 151 150 CONECT 152 150 CONECT 153 150 113 154 155 CONECT 154 153 CONECT 155 153 CONECT 156 110 157 CONECT 157 156 158 159 161 CONECT 158 157 CONECT 159 157 160 CONECT 160 159 CONECT 161 157 162 163 164 CONECT 162 161 CONECT 163 161 CONECT 164 161 110 165 166 CONECT 165 164 CONECT 166 164 CONECT 167 107 168 CONECT 168 167 169 170 172 CONECT 169 168 CONECT 170 168 171 CONECT 171 170 CONECT 172 168 173 174 175 CONECT 173 172 CONECT 174 172 CONECT 175 172 107 176 177 CONECT 176 175 CONECT 177 175 CONECT 178 104 179 CONECT 179 178 180 181 183 CONECT 180 179 CONECT 181 179 182 CONECT 182 181 CONECT 183 179 184 185 186 CONECT 184 183 CONECT 185 183 CONECT 186 183 104 187 188 CONECT 187 186 CONECT 188 186 CONECT 189 101 190 CONECT 190 189 191 192 194 CONECT 191 190 CONECT 192 190 193 CONECT 193 192 CONECT 194 190 195 196 197 CONECT 195 194 CONECT 196 194 CONECT 197 194 101 198 199 CONECT 198 197 CONECT 199 197 CONECT 200 98 201 CONECT 201 200 202 203 205 CONECT 202 201 CONECT 203 201 204 CONECT 204 203 CONECT 205 201 206 207 208 CONECT 206 205 CONECT 207 205 CONECT 208 205 98 209 210 CONECT 209 208 CONECT 210 208 CONECT 211 95 212 CONECT 212 211 213 214 216 CONECT 213 212 CONECT 214 212 215 CONECT 215 214 CONECT 216 212 217 218 219 CONECT 217 216 CONECT 218 216 CONECT 219 216 95 220 221 CONECT 220 219 CONECT 221 219 CONECT 222 92 223 CONECT 223 222 224 225 227 CONECT 224 223 CONECT 225 223 226 CONECT 226 225 CONECT 227 223 228 229 230 CONECT 228 227 CONECT 229 227 CONECT 230 227 92 231 232 CONECT 231 230 CONECT 232 230 CONECT 233 89 234 CONECT 234 233 235 236 238 CONECT 235 234 CONECT 236 234 237 CONECT 237 236 CONECT 238 234 239 240 241 CONECT 239 238 CONECT 240 238 CONECT 241 238 89 242 243 CONECT 242 241 CONECT 243 241 CONECT 244 86 245 CONECT 245 244 246 247 249 CONECT 246 245 CONECT 247 245 248 CONECT 248 247 CONECT 249 245 250 251 252 CONECT 250 249 CONECT 251 249 CONECT 252 249 86 253 254 CONECT 253 252 CONECT 254 252 CONECT 255 83 256 CONECT 256 255 257 258 260 CONECT 257 256 CONECT 258 256 259 CONECT 259 258 CONECT 260 256 261 262 263 CONECT 261 260 CONECT 262 260 CONECT 263 260 83 264 265 CONECT 264 263 CONECT 265 263 CONECT 266 80 267 CONECT 267 266 268 269 271 CONECT 268 267 CONECT 269 267 270 CONECT 270 269 CONECT 271 267 272 273 274 CONECT 272 271 CONECT 273 271 CONECT 274 271 80 275 276 CONECT 275 274 CONECT 276 274 CONECT 277 77 278 CONECT 278 277 279 280 282 CONECT 279 278 CONECT 280 278 281 CONECT 281 280 CONECT 282 278 283 284 285 CONECT 283 282 CONECT 284 282 CONECT 285 282 77 286 287 CONECT 286 285 CONECT 287 285 CONECT 288 74 289 CONECT 289 288 290 291 293 CONECT 290 289 CONECT 291 289 292 CONECT 292 291 CONECT 293 289 294 295 296 CONECT 294 293 CONECT 295 293 CONECT 296 293 74 297 298 CONECT 297 296 CONECT 298 296 CONECT 299 71 300 CONECT 300 299 301 302 304 CONECT 301 300 CONECT 302 300 303 CONECT 303 302 CONECT 304 300 305 306 307 CONECT 305 304 CONECT 306 304 CONECT 307 304 71 308 309 CONECT 308 307 CONECT 309 307 CONECT 310 68 311 CONECT 311 310 312 313 315 CONECT 312 311 CONECT 313 311 314 CONECT 314 313 CONECT 315 311 316 317 318 CONECT 316 315 CONECT 317 315 CONECT 318 315 68 319 320 CONECT 319 318 CONECT 320 318 CONECT 321 65 322 CONECT 322 321 323 324 326 CONECT 323 322 CONECT 324 322 325 CONECT 325 324 CONECT 326 322 327 328 329 CONECT 327 326 CONECT 328 326 CONECT 329 326 65 330 331 CONECT 330 329 CONECT 331 329 CONECT 332 62 333 CONECT 333 332 334 335 337 CONECT 334 333 CONECT 335 333 336 CONECT 336 335 CONECT 337 333 338 339 340 CONECT 338 337 CONECT 339 337 CONECT 340 337 62 341 342 CONECT 341 340 CONECT 342 340 CONECT 343 59 344 CONECT 344 343 345 346 348 CONECT 345 344 CONECT 346 344 347 CONECT 347 346 CONECT 348 344 349 350 351 CONECT 349 348 CONECT 350 348 CONECT 351 348 59 352 353 CONECT 352 351 CONECT 353 351 CONECT 354 56 355 CONECT 355 354 356 357 359 CONECT 356 355 CONECT 357 355 358 CONECT 358 357 CONECT 359 355 360 361 362 CONECT 360 359 CONECT 361 359 CONECT 362 359 56 363 364 CONECT 363 362 CONECT 364 362 CONECT 365 53 366 CONECT 366 365 367 368 370 CONECT 367 366 CONECT 368 366 369 CONECT 369 368 CONECT 370 366 371 372 373 CONECT 371 370 CONECT 372 370 CONECT 373 370 53 374 375 CONECT 374 373 CONECT 375 373 CONECT 376 50 377 CONECT 377 376 378 379 381 CONECT 378 377 CONECT 379 377 380 CONECT 380 379 CONECT 381 377 382 383 384 CONECT 382 381 CONECT 383 381 CONECT 384 381 50 385 386 CONECT 385 384 CONECT 386 384 CONECT 387 47 388 CONECT 388 387 389 390 392 CONECT 389 388 CONECT 390 388 391 CONECT 391 390 CONECT 392 388 393 394 395 CONECT 393 392 CONECT 394 392 CONECT 395 392 47 396 397 CONECT 396 395 CONECT 397 395 CONECT 398 44 399 CONECT 399 398 400 401 403 CONECT 400 399 CONECT 401 399 402 CONECT 402 401 CONECT 403 399 404 405 406 CONECT 404 403 CONECT 405 403 CONECT 406 403 44 407 408 CONECT 407 406 CONECT 408 406 CONECT 409 41 410 CONECT 410 409 411 412 414 CONECT 411 410 CONECT 412 410 413 CONECT 413 412 CONECT 414 410 415 416 417 CONECT 415 414 CONECT 416 414 CONECT 417 414 41 418 419 CONECT 418 417 CONECT 419 417 CONECT 420 38 421 CONECT 421 420 422 423 425 CONECT 422 421 CONECT 423 421 424 CONECT 424 423 CONECT 425 421 426 427 428 CONECT 426 425 CONECT 427 425 CONECT 428 425 38 429 430 CONECT 429 428 CONECT 430 428 CONECT 431 35 432 CONECT 432 431 433 434 436 CONECT 433 432 CONECT 434 432 435 CONECT 435 434 CONECT 436 432 437 438 439 CONECT 437 436 CONECT 438 436 CONECT 439 436 35 440 441 CONECT 440 439 CONECT 441 439 CONECT 442 32 443 CONECT 443 442 444 445 447 CONECT 444 443 CONECT 445 443 446 CONECT 446 445 CONECT 447 443 448 449 450 CONECT 448 447 CONECT 449 447 CONECT 450 447 32 451 452 CONECT 451 450 CONECT 452 450 CONECT 453 29 454 CONECT 454 453 455 456 458 CONECT 455 454 CONECT 456 454 457 CONECT 457 456 CONECT 458 454 459 460 461 CONECT 459 458 CONECT 460 458 CONECT 461 458 29 462 463 CONECT 462 461 CONECT 463 461 CONECT 464 26 465 CONECT 465 464 466 467 469 CONECT 466 465 CONECT 467 465 468 CONECT 468 467 CONECT 469 465 470 471 472 CONECT 470 469 CONECT 471 469 CONECT 472 469 26 473 474 CONECT 473 472 CONECT 474 472 CONECT 475 23 476 CONECT 476 475 477 478 480 CONECT 477 476 CONECT 478 476 479 CONECT 479 478 CONECT 480 476 481 482 483 CONECT 481 480 CONECT 482 480 CONECT 483 480 23 484 485 CONECT 484 483 CONECT 485 483 CONECT 486 20 487 CONECT 487 486 488 489 491 CONECT 488 487 CONECT 489 487 490 CONECT 490 489 CONECT 491 487 492 493 494 CONECT 492 491 CONECT 493 491 CONECT 494 491 20 495 496 CONECT 495 494 CONECT 496 494 CONECT 497 17 498 CONECT 498 497 499 500 502 CONECT 499 498 CONECT 500 498 501 CONECT 501 500 CONECT 502 498 503 504 505 CONECT 503 502 CONECT 504 502 CONECT 505 502 17 506 507 CONECT 506 505 CONECT 507 505 CONECT 508 14 509 CONECT 509 508 510 511 513 CONECT 510 509 CONECT 511 509 512 CONECT 512 511 CONECT 513 509 514 515 516 CONECT 514 513 CONECT 515 513 CONECT 516 513 14 517 518 CONECT 517 516 CONECT 518 516 CONECT 519 11 520 CONECT 520 519 521 522 524 CONECT 521 520 CONECT 522 520 523 CONECT 523 522 CONECT 524 520 525 526 527 CONECT 525 524 CONECT 526 524 CONECT 527 524 11 528 529 CONECT 528 527 CONECT 529 527 CONECT 530 6 531 532 533 CONECT 531 530 CONECT 532 530 CONECT 533 530 2 534 535 CONECT 534 533 CONECT 535 533 MASTER 0 0 0 0 0 0 0 0 535 0 1144 0 END 3D PDB for #<Metabolite:0x00007fdb72aa4d58>COMPND HMDB0014776 HETATM 1 O1 UNL 1 -4.660 -16.638 1.459 1.00 0.00 O HETATM 2 C1 UNL 1 -5.606 -15.638 1.607 1.00 0.00 C HETATM 3 C2 UNL 1 -5.032 -14.529 2.452 1.00 0.00 C HETATM 4 O2 UNL 1 -5.933 -13.476 2.643 1.00 0.00 O HETATM 5 C3 UNL 1 -5.475 -12.713 3.719 1.00 0.00 C HETATM 6 O3 UNL 1 -6.255 -11.668 4.084 1.00 0.00 O HETATM 7 C4 UNL 1 -6.713 -11.572 5.361 1.00 0.00 C HETATM 8 C5 UNL 1 -5.707 -11.609 6.449 1.00 0.00 C HETATM 9 O4 UNL 1 -6.276 -11.444 7.730 1.00 0.00 O HETATM 10 C6 UNL 1 -5.315 -11.633 8.717 1.00 0.00 C HETATM 11 C7 UNL 1 -4.137 -10.695 8.593 1.00 0.00 C HETATM 12 O5 UNL 1 -4.414 -9.370 8.741 1.00 0.00 O HETATM 13 C8 UNL 1 -3.276 -8.573 8.542 1.00 0.00 C HETATM 14 C9 UNL 1 -2.789 -8.655 7.117 1.00 0.00 C HETATM 15 O6 UNL 1 -1.580 -7.994 6.881 1.00 0.00 O HETATM 16 C10 UNL 1 -1.215 -8.140 5.541 1.00 0.00 C HETATM 17 C11 UNL 1 -2.270 -7.538 4.623 1.00 0.00 C HETATM 18 O7 UNL 1 -2.485 -6.198 4.789 1.00 0.00 O HETATM 19 C12 UNL 1 -3.574 -5.650 4.206 1.00 0.00 C HETATM 20 C13 UNL 1 -3.596 -4.151 4.300 1.00 0.00 C HETATM 21 O8 UNL 1 -2.633 -3.511 3.593 1.00 0.00 O HETATM 22 C14 UNL 1 -2.593 -2.153 3.614 1.00 0.00 C HETATM 23 C15 UNL 1 -2.235 -1.466 4.879 1.00 0.00 C HETATM 24 O9 UNL 1 -2.136 -0.091 4.746 1.00 0.00 O HETATM 25 C16 UNL 1 -1.779 0.509 5.915 1.00 0.00 C HETATM 26 C17 UNL 1 -1.772 2.006 5.864 1.00 0.00 C HETATM 27 O10 UNL 1 -0.928 2.608 4.927 1.00 0.00 O HETATM 28 C18 UNL 1 -0.986 3.969 5.033 1.00 0.00 C HETATM 29 C19 UNL 1 -0.171 4.685 3.987 1.00 0.00 C HETATM 30 O11 UNL 1 -0.511 4.425 2.677 1.00 0.00 O HETATM 31 C20 UNL 1 -0.052 5.328 1.782 1.00 0.00 C HETATM 32 C21 UNL 1 1.366 5.481 1.382 1.00 0.00 C HETATM 33 O12 UNL 1 1.899 4.445 0.658 1.00 0.00 O HETATM 34 C22 UNL 1 3.066 4.732 -0.034 1.00 0.00 C HETATM 35 C23 UNL 1 3.408 3.546 -0.876 1.00 0.00 C HETATM 36 O13 UNL 1 3.880 2.409 -0.295 1.00 0.00 O HETATM 37 C24 UNL 1 3.842 1.366 -1.178 1.00 0.00 C HETATM 38 C25 UNL 1 4.711 0.192 -0.995 1.00 0.00 C HETATM 39 O14 UNL 1 4.740 -0.489 0.173 1.00 0.00 O HETATM 40 C26 UNL 1 5.109 -1.804 0.061 1.00 0.00 C HETATM 41 C27 UNL 1 5.279 -2.490 1.384 1.00 0.00 C HETATM 42 O15 UNL 1 4.326 -2.285 2.325 1.00 0.00 O HETATM 43 C28 UNL 1 4.412 -3.189 3.335 1.00 0.00 C HETATM 44 C29 UNL 1 5.765 -3.379 3.986 1.00 0.00 C HETATM 45 O16 UNL 1 5.650 -4.354 4.997 1.00 0.00 O HETATM 46 C30 UNL 1 6.793 -4.780 5.552 1.00 0.00 C HETATM 47 C31 UNL 1 7.639 -3.726 6.289 1.00 0.00 C HETATM 48 O17 UNL 1 8.714 -4.431 6.763 1.00 0.00 O HETATM 49 C32 UNL 1 9.686 -3.790 7.457 1.00 0.00 C HETATM 50 C33 UNL 1 10.532 -2.926 6.518 1.00 0.00 C HETATM 51 O18 UNL 1 11.472 -2.201 7.206 1.00 0.00 O HETATM 52 C34 UNL 1 12.381 -1.551 6.421 1.00 0.00 C HETATM 53 C35 UNL 1 11.860 -0.529 5.469 1.00 0.00 C HETATM 54 O19 UNL 1 11.254 0.560 5.860 1.00 0.00 O HETATM 55 C36 UNL 1 10.074 0.724 6.420 1.00 0.00 C HETATM 56 C37 UNL 1 8.870 0.559 5.493 1.00 0.00 C HETATM 57 O20 UNL 1 8.940 1.492 4.452 1.00 0.00 O HETATM 58 C38 UNL 1 7.821 1.477 3.637 1.00 0.00 C HETATM 59 C39 UNL 1 6.701 2.209 4.343 1.00 0.00 C HETATM 60 O21 UNL 1 5.572 2.200 3.606 1.00 0.00 O HETATM 61 C40 UNL 1 4.462 2.878 4.063 1.00 0.00 C HETATM 62 C41 UNL 1 4.832 4.316 4.202 1.00 0.00 C HETATM 63 O22 UNL 1 3.826 5.191 4.558 1.00 0.00 O HETATM 64 C42 UNL 1 4.367 6.465 4.627 1.00 0.00 C HETATM 65 C43 UNL 1 3.160 7.484 4.686 1.00 0.00 C HETATM 66 O23 UNL 1 3.776 8.696 4.536 1.00 0.00 O HETATM 67 C44 UNL 1 2.988 9.804 4.461 1.00 0.00 C HETATM 68 C45 UNL 1 3.991 10.947 4.099 1.00 0.00 C HETATM 69 O24 UNL 1 3.363 12.139 3.902 1.00 0.00 O HETATM 70 C46 UNL 1 4.296 13.082 3.468 1.00 0.00 C HETATM 71 C47 UNL 1 5.040 12.641 2.225 1.00 0.00 C HETATM 72 O25 UNL 1 4.248 12.308 1.173 1.00 0.00 O HETATM 73 C48 UNL 1 4.877 11.924 -0.003 1.00 0.00 C HETATM 74 C49 UNL 1 3.743 11.504 -0.939 1.00 0.00 C HETATM 75 O26 UNL 1 4.209 11.069 -2.148 1.00 0.00 O HETATM 76 C50 UNL 1 3.230 10.575 -3.004 1.00 0.00 C HETATM 77 C51 UNL 1 3.979 10.137 -4.288 1.00 0.00 C HETATM 78 O27 UNL 1 3.086 9.554 -5.119 1.00 0.00 O HETATM 79 C52 UNL 1 3.509 9.187 -6.388 1.00 0.00 C HETATM 80 C53 UNL 1 2.320 8.456 -6.989 1.00 0.00 C HETATM 81 O28 UNL 1 2.434 8.185 -8.357 1.00 0.00 O HETATM 82 C54 UNL 1 1.305 7.454 -8.755 1.00 0.00 C HETATM 83 C55 UNL 1 1.417 5.960 -8.644 1.00 0.00 C HETATM 84 O29 UNL 1 0.220 5.391 -8.677 1.00 0.00 O HETATM 85 C56 UNL 1 -0.086 4.106 -8.841 1.00 0.00 C HETATM 86 C57 UNL 1 0.766 3.029 -8.251 1.00 0.00 C HETATM 87 O30 UNL 1 0.106 1.860 -8.322 1.00 0.00 O HETATM 88 C58 UNL 1 0.644 0.664 -8.108 1.00 0.00 C HETATM 89 C59 UNL 1 -0.731 -0.263 -7.908 1.00 0.00 C HETATM 90 O31 UNL 1 -1.406 0.413 -7.002 1.00 0.00 O HETATM 91 C60 UNL 1 -2.506 0.075 -6.333 1.00 0.00 C HETATM 92 C61 UNL 1 -2.998 1.299 -5.528 1.00 0.00 C HETATM 93 O32 UNL 1 -4.140 1.099 -4.860 1.00 0.00 O HETATM 94 C62 UNL 1 -4.661 2.217 -4.183 1.00 0.00 C HETATM 95 C63 UNL 1 -5.931 1.777 -3.483 1.00 0.00 C HETATM 96 O33 UNL 1 -6.477 2.804 -2.785 1.00 0.00 O HETATM 97 C64 UNL 1 -7.554 2.513 -2.013 1.00 0.00 C HETATM 98 C65 UNL 1 -8.843 2.113 -2.699 1.00 0.00 C HETATM 99 O34 UNL 1 -9.440 3.099 -3.438 1.00 0.00 O HETATM 100 C66 UNL 1 -10.705 2.802 -3.864 1.00 0.00 C HETATM 101 C67 UNL 1 -10.895 1.680 -4.842 1.00 0.00 C HETATM 102 O35 UNL 1 -10.406 1.869 -6.077 1.00 0.00 O HETATM 103 C68 UNL 1 -9.091 1.956 -6.384 1.00 0.00 C HETATM 104 C69 UNL 1 -8.435 0.550 -6.462 1.00 0.00 C HETATM 105 O36 UNL 1 -9.106 -0.083 -7.468 1.00 0.00 O HETATM 106 C70 UNL 1 -8.762 -1.336 -7.842 1.00 0.00 C HETATM 107 C71 UNL 1 -9.009 -2.416 -6.776 1.00 0.00 C HETATM 108 O37 UNL 1 -8.649 -3.607 -7.331 1.00 0.00 O HETATM 109 C72 UNL 1 -8.962 -4.759 -6.665 1.00 0.00 C HETATM 110 C73 UNL 1 -8.521 -5.970 -7.518 1.00 0.00 C HETATM 111 O38 UNL 1 -7.166 -6.114 -7.574 1.00 0.00 O HETATM 112 C74 UNL 1 -6.795 -7.101 -8.459 1.00 0.00 C HETATM 113 C75 UNL 1 -5.315 -7.527 -8.261 1.00 0.00 C HETATM 114 O39 UNL 1 -4.399 -6.555 -8.390 1.00 0.00 O HETATM 115 C76 UNL 1 -3.110 -7.024 -8.197 1.00 0.00 C HETATM 116 C77 UNL 1 -2.654 -8.078 -9.150 1.00 0.00 C HETATM 117 O40 UNL 1 -3.324 -9.274 -9.131 1.00 0.00 O HETATM 118 O41 UNL 1 -2.179 -5.963 -8.322 1.00 0.00 O HETATM 119 C78 UNL 1 -1.004 -6.367 -7.741 1.00 0.00 C HETATM 120 C79 UNL 1 -0.185 -5.142 -7.357 1.00 0.00 C HETATM 121 O42 UNL 1 1.030 -5.545 -6.750 1.00 0.00 O HETATM 122 C80 UNL 1 -1.372 -7.205 -6.555 1.00 0.00 C HETATM 123 O43 UNL 1 -1.063 -6.525 -5.395 1.00 0.00 O HETATM 124 C81 UNL 1 -2.854 -7.439 -6.752 1.00 0.00 C HETATM 125 O44 UNL 1 -3.098 -8.799 -6.576 1.00 0.00 O HETATM 126 O45 UNL 1 -7.442 -8.323 -8.128 1.00 0.00 O HETATM 127 C82 UNL 1 -7.576 -9.009 -9.312 1.00 0.00 C HETATM 128 C83 UNL 1 -8.672 -10.044 -9.259 1.00 0.00 C HETATM 129 O46 UNL 1 -8.729 -10.696 -10.509 1.00 0.00 O HETATM 130 C84 UNL 1 -8.020 -7.931 -10.315 1.00 0.00 C HETATM 131 O47 UNL 1 -7.849 -8.311 -11.621 1.00 0.00 O HETATM 132 C85 UNL 1 -7.068 -6.832 -9.877 1.00 0.00 C HETATM 133 O48 UNL 1 -7.679 -5.608 -10.063 1.00 0.00 O HETATM 134 O49 UNL 1 -10.339 -4.891 -6.453 1.00 0.00 O HETATM 135 C86 UNL 1 -10.486 -5.898 -5.541 1.00 0.00 C HETATM 136 C87 UNL 1 -11.631 -5.598 -4.558 1.00 0.00 C HETATM 137 O50 UNL 1 -11.365 -4.414 -3.856 1.00 0.00 O HETATM 138 C88 UNL 1 -9.247 -6.046 -4.725 1.00 0.00 C HETATM 139 O51 UNL 1 -8.685 -7.303 -4.719 1.00 0.00 O HETATM 140 C89 UNL 1 -8.351 -4.972 -5.323 1.00 0.00 C HETATM 141 O52 UNL 1 -8.367 -3.892 -4.477 1.00 0.00 O HETATM 142 O53 UNL 1 -9.613 -1.723 -8.892 1.00 0.00 O HETATM 143 C90 UNL 1 -9.152 -1.027 -9.979 1.00 0.00 C HETATM 144 C91 UNL 1 -9.537 -1.711 -11.289 1.00 0.00 C HETATM 145 O54 UNL 1 -9.008 -2.982 -11.349 1.00 0.00 O HETATM 146 C92 UNL 1 -7.665 -0.892 -9.856 1.00 0.00 C HETATM 147 O55 UNL 1 -7.002 -1.660 -10.834 1.00 0.00 O HETATM 148 C93 UNL 1 -7.411 -1.459 -8.478 1.00 0.00 C HETATM 149 O56 UNL 1 -7.125 -2.808 -8.655 1.00 0.00 O HETATM 150 O57 UNL 1 -8.339 2.901 -5.790 1.00 0.00 O HETATM 151 C94 UNL 1 -7.903 3.881 -6.605 1.00 0.00 C HETATM 152 C95 UNL 1 -8.211 5.234 -5.964 1.00 0.00 C HETATM 153 O58 UNL 1 -7.769 6.281 -6.785 1.00 0.00 O HETATM 154 C96 UNL 1 -8.775 3.808 -7.835 1.00 0.00 C HETATM 155 O59 UNL 1 -7.947 4.186 -8.924 1.00 0.00 O HETATM 156 C97 UNL 1 -9.105 2.355 -7.898 1.00 0.00 C HETATM 157 O60 UNL 1 -10.347 2.109 -8.453 1.00 0.00 O HETATM 158 O61 UNL 1 -11.201 3.926 -4.570 1.00 0.00 O HETATM 159 C98 UNL 1 -12.455 4.213 -4.142 1.00 0.00 C HETATM 160 C99 UNL 1 -12.746 5.706 -4.106 1.00 0.00 C HETATM 161 O62 UNL 1 -12.589 6.171 -5.423 1.00 0.00 O HETATM 162 CA0 UNL 1 -12.714 3.532 -2.851 1.00 0.00 C HETATM 163 O63 UNL 1 -12.858 4.415 -1.782 1.00 0.00 O HETATM 164 CA1 UNL 1 -11.582 2.583 -2.672 1.00 0.00 C HETATM 165 O64 UNL 1 -12.019 1.260 -2.588 1.00 0.00 O HETATM 166 O65 UNL 1 -7.901 3.762 -1.400 1.00 0.00 O HETATM 167 CA2 UNL 1 -7.520 3.715 -0.094 1.00 0.00 C HETATM 168 CA3 UNL 1 -8.360 4.709 0.698 1.00 0.00 C HETATM 169 O66 UNL 1 -8.014 4.704 2.042 1.00 0.00 O HETATM 170 CA4 UNL 1 -7.769 2.298 0.383 1.00 0.00 C HETATM 171 O67 UNL 1 -9.068 2.040 0.730 1.00 0.00 O HETATM 172 CA5 UNL 1 -7.316 1.544 -0.880 1.00 0.00 C HETATM 173 O68 UNL 1 -6.019 1.200 -0.658 1.00 0.00 O HETATM 174 O69 UNL 1 -4.930 3.208 -5.074 1.00 0.00 O HETATM 175 CA6 UNL 1 -3.984 4.193 -4.992 1.00 0.00 C HETATM 176 CA7 UNL 1 -4.718 5.517 -4.729 1.00 0.00 C HETATM 177 O70 UNL 1 -3.813 6.572 -4.622 1.00 0.00 O HETATM 178 CA8 UNL 1 -3.085 3.970 -3.832 1.00 0.00 C HETATM 179 O71 UNL 1 -3.010 5.076 -2.976 1.00 0.00 O HETATM 180 CA9 UNL 1 -3.714 2.772 -3.154 1.00 0.00 C HETATM 181 O72 UNL 1 -4.398 3.319 -2.043 1.00 0.00 O HETATM 182 O73 UNL 1 -2.269 -1.029 -5.528 1.00 0.00 O HETATM 183 CB0 UNL 1 -3.466 -1.430 -5.010 1.00 0.00 C HETATM 184 CB1 UNL 1 -3.383 -2.926 -4.691 1.00 0.00 C HETATM 185 O74 UNL 1 -3.144 -3.644 -5.865 1.00 0.00 O HETATM 186 CB2 UNL 1 -4.477 -1.225 -6.133 1.00 0.00 C HETATM 187 O75 UNL 1 -4.850 -2.481 -6.649 1.00 0.00 O HETATM 188 CB3 UNL 1 -3.673 -0.452 -7.163 1.00 0.00 C HETATM 189 O76 UNL 1 -3.189 -1.357 -8.077 1.00 0.00 O HETATM 190 O77 UNL 1 1.312 0.359 -6.960 1.00 0.00 O HETATM 191 CB4 UNL 1 1.758 -0.945 -7.096 1.00 0.00 C HETATM 192 CB5 UNL 1 3.176 -1.153 -6.579 1.00 0.00 C HETATM 193 O78 UNL 1 3.539 -2.488 -6.841 1.00 0.00 O HETATM 194 CB6 UNL 1 1.765 -1.333 -8.535 1.00 0.00 C HETATM 195 O79 UNL 1 3.034 -1.711 -8.985 1.00 0.00 O HETATM 196 CB7 UNL 1 1.329 -0.049 -9.211 1.00 0.00 C HETATM 197 O80 UNL 1 2.498 0.585 -9.633 1.00 0.00 O HETATM 198 O81 UNL 1 -1.417 3.909 -8.693 1.00 0.00 O HETATM 199 CB8 UNL 1 -1.914 2.958 -9.517 1.00 0.00 C HETATM 200 CB9 UNL 1 -3.169 3.556 -10.170 1.00 0.00 C HETATM 201 O82 UNL 1 -2.761 4.692 -10.861 1.00 0.00 O HETATM 202 CC0 UNL 1 -0.912 2.753 -10.622 1.00 0.00 C HETATM 203 O83 UNL 1 -1.520 2.844 -11.884 1.00 0.00 O HETATM 204 CC1 UNL 1 0.100 3.832 -10.417 1.00 0.00 C HETATM 205 O84 UNL 1 1.361 3.321 -10.641 1.00 0.00 O HETATM 206 O85 UNL 1 0.164 8.068 -8.463 1.00 0.00 O HETATM 207 CC2 UNL 1 -0.371 8.812 -9.467 1.00 0.00 C HETATM 208 CC3 UNL 1 -0.672 10.205 -8.950 1.00 0.00 C HETATM 209 O86 UNL 1 -1.222 11.010 -9.932 1.00 0.00 O HETATM 210 CC4 UNL 1 0.700 8.947 -10.535 1.00 0.00 C HETATM 211 O87 UNL 1 0.096 9.028 -11.784 1.00 0.00 O HETATM 212 CC5 UNL 1 1.432 7.662 -10.340 1.00 0.00 C HETATM 213 O88 UNL 1 2.746 7.649 -10.702 1.00 0.00 O HETATM 214 O89 UNL 1 4.559 8.290 -6.178 1.00 0.00 O HETATM 215 CC6 UNL 1 5.704 8.802 -6.697 1.00 0.00 C HETATM 216 CC7 UNL 1 6.578 7.750 -7.368 1.00 0.00 C HETATM 217 O90 UNL 1 7.732 8.357 -7.868 1.00 0.00 O HETATM 218 CC8 UNL 1 5.363 9.937 -7.614 1.00 0.00 C HETATM 219 O91 UNL 1 5.372 9.573 -8.954 1.00 0.00 O HETATM 220 CC9 UNL 1 3.982 10.349 -7.150 1.00 0.00 C HETATM 221 O92 UNL 1 3.148 10.599 -8.248 1.00 0.00 O HETATM 222 O93 UNL 1 2.570 9.518 -2.449 1.00 0.00 O HETATM 223 CD0 UNL 1 1.234 9.765 -2.354 1.00 0.00 C HETATM 224 CD1 UNL 1 0.376 8.739 -3.067 1.00 0.00 C HETATM 225 O94 UNL 1 -0.971 9.083 -2.922 1.00 0.00 O HETATM 226 CD2 UNL 1 0.952 11.144 -2.816 1.00 0.00 C HETATM 227 O95 UNL 1 0.431 11.974 -1.808 1.00 0.00 O HETATM 228 CD3 UNL 1 2.257 11.658 -3.322 1.00 0.00 C HETATM 229 O96 UNL 1 2.212 11.940 -4.698 1.00 0.00 O HETATM 230 O97 UNL 1 5.635 12.956 -0.454 1.00 0.00 O HETATM 231 CD4 UNL 1 6.914 12.566 -0.731 1.00 0.00 C HETATM 232 CD5 UNL 1 7.962 13.581 -0.336 1.00 0.00 C HETATM 233 O98 UNL 1 9.233 13.050 -0.664 1.00 0.00 O HETATM 234 CD6 UNL 1 7.165 11.313 0.093 1.00 0.00 C HETATM 235 O99 UNL 1 7.947 10.424 -0.688 1.00 0.00 O HETATM 236 CD7 UNL 1 5.798 10.745 0.224 1.00 0.00 C HETATM 237 OA0 UNL 1 5.611 9.775 -0.770 1.00 0.00 O HETATM 238 OA1 UNL 1 3.685 14.281 3.241 1.00 0.00 O HETATM 239 CD8 UNL 1 4.307 15.315 3.866 1.00 0.00 C HETATM 240 CD9 UNL 1 3.233 16.166 4.566 1.00 0.00 C HETATM 241 OA2 UNL 1 3.808 17.225 5.230 1.00 0.00 O HETATM 242 CE0 UNL 1 5.293 14.783 4.840 1.00 0.00 C HETATM 243 OA3 UNL 1 4.794 15.010 6.126 1.00 0.00 O HETATM 244 CE1 UNL 1 5.357 13.308 4.534 1.00 0.00 C HETATM 245 OA4 UNL 1 6.630 13.048 4.053 1.00 0.00 O HETATM 246 OA5 UNL 1 2.058 9.747 3.414 1.00 0.00 O HETATM 247 CE2 UNL 1 0.813 10.031 3.933 1.00 0.00 C HETATM 248 CE3 UNL 1 -0.051 10.842 2.991 1.00 0.00 C HETATM 249 OA6 UNL 1 -1.285 11.073 3.596 1.00 0.00 O HETATM 250 CE4 UNL 1 0.949 10.656 5.279 1.00 0.00 C HETATM 251 OA7 UNL 1 -0.040 10.328 6.175 1.00 0.00 O HETATM 252 CE5 UNL 1 2.319 10.145 5.713 1.00 0.00 C HETATM 253 OA8 UNL 1 2.967 11.042 6.537 1.00 0.00 O HETATM 254 OA9 UNL 1 4.982 6.850 3.442 1.00 0.00 O HETATM 255 CE6 UNL 1 6.311 7.075 3.724 1.00 0.00 C HETATM 256 CE7 UNL 1 6.762 8.337 3.019 1.00 0.00 C HETATM 257 OB0 UNL 1 8.128 8.556 3.297 1.00 0.00 O HETATM 258 CE8 UNL 1 6.520 7.197 5.194 1.00 0.00 C HETATM 259 OB1 UNL 1 7.528 6.290 5.565 1.00 0.00 O HETATM 260 CE9 UNL 1 5.200 6.807 5.783 1.00 0.00 C HETATM 261 OB2 UNL 1 5.423 5.800 6.718 1.00 0.00 O HETATM 262 OB3 UNL 1 3.476 2.666 3.073 1.00 0.00 O HETATM 263 CF0 UNL 1 2.543 1.786 3.527 1.00 0.00 C HETATM 264 CF1 UNL 1 2.112 0.709 2.592 1.00 0.00 C HETATM 265 OB4 UNL 1 1.536 1.177 1.423 1.00 0.00 O HETATM 266 CF2 UNL 1 3.212 1.080 4.721 1.00 0.00 C HETATM 267 OB5 UNL 1 2.337 0.468 5.555 1.00 0.00 O HETATM 268 CF3 UNL 1 3.867 2.334 5.321 1.00 0.00 C HETATM 269 OB6 UNL 1 4.677 1.964 6.329 1.00 0.00 O HETATM 270 OB7 UNL 1 7.525 0.318 3.020 1.00 0.00 O HETATM 271 CF4 UNL 1 8.283 0.149 1.870 1.00 0.00 C HETATM 272 CF5 UNL 1 9.277 -0.957 1.921 1.00 0.00 C HETATM 273 OB8 UNL 1 9.993 -1.061 0.743 1.00 0.00 O HETATM 274 CF6 UNL 1 9.062 1.445 1.666 1.00 0.00 C HETATM 275 OB9 UNL 1 9.147 1.805 0.343 1.00 0.00 O HETATM 276 CF7 UNL 1 8.143 2.381 2.418 1.00 0.00 C HETATM 277 OC0 UNL 1 6.958 2.438 1.697 1.00 0.00 O HETATM 278 OC1 UNL 1 9.879 0.075 7.605 1.00 0.00 O HETATM 279 CF8 UNL 1 8.797 0.683 8.240 1.00 0.00 C HETATM 280 CF9 UNL 1 8.900 0.700 9.749 1.00 0.00 C HETATM 281 OC2 UNL 1 7.738 1.374 10.206 1.00 0.00 O HETATM 282 CG0 UNL 1 8.766 2.130 7.803 1.00 0.00 C HETATM 283 OC3 UNL 1 8.863 3.026 8.871 1.00 0.00 O HETATM 284 CG1 UNL 1 10.002 2.202 6.954 1.00 0.00 C HETATM 285 OC4 UNL 1 9.953 3.099 5.929 1.00 0.00 O HETATM 286 OC5 UNL 1 13.039 -2.539 5.674 1.00 0.00 O HETATM 287 CG2 UNL 1 14.372 -2.297 5.645 1.00 0.00 C HETATM 288 CG3 UNL 1 14.951 -2.272 4.248 1.00 0.00 C HETATM 289 OC6 UNL 1 14.711 -3.538 3.689 1.00 0.00 O HETATM 290 CG4 UNL 1 14.689 -1.093 6.455 1.00 0.00 C HETATM 291 OC7 UNL 1 14.772 0.014 5.614 1.00 0.00 O HETATM 292 CG5 UNL 1 13.476 -0.935 7.320 1.00 0.00 C HETATM 293 OC8 UNL 1 13.606 -1.772 8.417 1.00 0.00 O HETATM 294 OC9 UNL 1 9.369 -3.143 8.601 1.00 0.00 O HETATM 295 CG6 UNL 1 10.209 -3.518 9.610 1.00 0.00 C HETATM 296 CG7 UNL 1 9.718 -3.281 10.995 1.00 0.00 C HETATM 297 OD0 UNL 1 10.745 -3.766 11.855 1.00 0.00 O HETATM 298 CG8 UNL 1 10.422 -5.007 9.351 1.00 0.00 C HETATM 299 OD1 UNL 1 11.609 -5.455 9.926 1.00 0.00 O HETATM 300 CG9 UNL 1 10.657 -4.959 7.860 1.00 0.00 C HETATM 301 OD2 UNL 1 11.958 -4.648 7.573 1.00 0.00 O HETATM 302 OD3 UNL 1 7.579 -5.343 4.538 1.00 0.00 O HETATM 303 CH0 UNL 1 8.080 -6.538 4.962 1.00 0.00 C HETATM 304 CH1 UNL 1 8.092 -7.568 3.826 1.00 0.00 C HETATM 305 OD4 UNL 1 8.875 -7.124 2.764 1.00 0.00 O HETATM 306 CH2 UNL 1 7.196 -7.097 6.029 1.00 0.00 C HETATM 307 OD5 UNL 1 8.026 -7.714 6.969 1.00 0.00 O HETATM 308 CH3 UNL 1 6.525 -5.869 6.567 1.00 0.00 C HETATM 309 OD6 UNL 1 7.063 -5.588 7.820 1.00 0.00 O HETATM 310 OD7 UNL 1 4.129 -4.454 2.652 1.00 0.00 O HETATM 311 CH4 UNL 1 2.828 -4.167 2.207 1.00 0.00 C HETATM 312 CH5 UNL 1 2.104 -5.465 1.962 1.00 0.00 C HETATM 313 OD8 UNL 1 0.820 -5.265 1.462 1.00 0.00 O HETATM 314 CH6 UNL 1 2.134 -3.492 3.403 1.00 0.00 C HETATM 315 OD9 UNL 1 1.217 -4.309 4.008 1.00 0.00 O HETATM 316 CH7 UNL 1 3.315 -3.231 4.326 1.00 0.00 C HETATM 317 OE0 UNL 1 3.462 -4.298 5.168 1.00 0.00 O HETATM 318 OE1 UNL 1 4.200 -2.475 -0.719 1.00 0.00 O HETATM 319 CH8 UNL 1 4.816 -3.421 -1.489 1.00 0.00 C HETATM 320 CH9 UNL 1 4.091 -4.741 -1.313 1.00 0.00 C HETATM 321 OE2 UNL 1 4.684 -5.754 -2.085 1.00 0.00 O HETATM 322 CI0 UNL 1 6.258 -3.484 -1.114 1.00 0.00 C HETATM 323 OE3 UNL 1 7.090 -3.705 -2.224 1.00 0.00 O HETATM 324 CI1 UNL 1 6.460 -2.036 -0.623 1.00 0.00 C HETATM 325 OE4 UNL 1 6.772 -1.214 -1.646 1.00 0.00 O HETATM 326 OE5 UNL 1 2.504 1.126 -1.505 1.00 0.00 O HETATM 327 CI2 UNL 1 2.535 0.326 -2.639 1.00 0.00 C HETATM 328 CI3 UNL 1 1.253 0.561 -3.416 1.00 0.00 C HETATM 329 OE6 UNL 1 1.096 1.868 -3.824 1.00 0.00 O HETATM 330 CI4 UNL 1 3.691 0.784 -3.465 1.00 0.00 C HETATM 331 OE7 UNL 1 3.245 1.419 -4.656 1.00 0.00 O HETATM 332 CI5 UNL 1 4.301 1.886 -2.599 1.00 0.00 C HETATM 333 OE8 UNL 1 5.662 1.900 -2.589 1.00 0.00 O HETATM 334 OE9 UNL 1 4.134 5.135 0.702 1.00 0.00 O HETATM 335 CI6 UNL 1 4.853 6.106 0.074 1.00 0.00 C HETATM 336 CI7 UNL 1 6.262 5.729 -0.333 1.00 0.00 C HETATM 337 OF0 UNL 1 7.057 5.361 0.738 1.00 0.00 O HETATM 338 CI8 UNL 1 4.141 6.516 -1.200 1.00 0.00 C HETATM 339 OF1 UNL 1 4.835 6.027 -2.296 1.00 0.00 O HETATM 340 CI9 UNL 1 2.803 5.847 -1.063 1.00 0.00 C HETATM 341 OF2 UNL 1 2.475 5.276 -2.326 1.00 0.00 O HETATM 342 OF3 UNL 1 -0.530 6.632 2.068 1.00 0.00 O HETATM 343 CJ0 UNL 1 -1.857 6.628 1.717 1.00 0.00 C HETATM 344 CJ1 UNL 1 -2.423 8.014 1.749 1.00 0.00 C HETATM 345 OF4 UNL 1 -3.774 8.034 1.385 1.00 0.00 O HETATM 346 CJ2 UNL 1 -1.796 6.056 0.325 1.00 0.00 C HETATM 347 OF5 UNL 1 -1.315 7.089 -0.497 1.00 0.00 O HETATM 348 CJ3 UNL 1 -0.788 4.956 0.456 1.00 0.00 C HETATM 349 OF6 UNL 1 -1.444 3.753 0.560 1.00 0.00 O HETATM 350 OF7 UNL 1 -2.344 4.307 4.822 1.00 0.00 O HETATM 351 CJ4 UNL 1 -2.555 5.481 5.522 1.00 0.00 C HETATM 352 CJ5 UNL 1 -4.005 5.678 5.905 1.00 0.00 C HETATM 353 OF8 UNL 1 -4.498 4.658 6.709 1.00 0.00 O HETATM 354 CJ6 UNL 1 -1.750 5.391 6.790 1.00 0.00 C HETATM 355 OF9 UNL 1 -1.334 6.671 7.185 1.00 0.00 O HETATM 356 CJ7 UNL 1 -0.577 4.555 6.357 1.00 0.00 C HETATM 357 OG0 UNL 1 0.524 5.418 6.225 1.00 0.00 O HETATM 358 OG1 UNL 1 -0.552 0.011 6.362 1.00 0.00 O HETATM 359 CJ8 UNL 1 -0.333 0.458 7.642 1.00 0.00 C HETATM 360 CJ9 UNL 1 0.568 -0.502 8.409 1.00 0.00 C HETATM 361 OG2 UNL 1 -0.054 -1.743 8.459 1.00 0.00 O HETATM 362 CK0 UNL 1 -1.700 0.484 8.267 1.00 0.00 C HETATM 363 OG3 UNL 1 -2.020 1.652 8.921 1.00 0.00 O HETATM 364 CK1 UNL 1 -2.666 0.166 7.114 1.00 0.00 C HETATM 365 OG4 UNL 1 -3.709 1.078 7.242 1.00 0.00 O HETATM 366 OG5 UNL 1 -3.824 -1.610 3.152 1.00 0.00 O HETATM 367 CK2 UNL 1 -3.803 -1.961 1.785 1.00 0.00 C HETATM 368 CK3 UNL 1 -5.007 -1.358 1.139 1.00 0.00 C HETATM 369 OG6 UNL 1 -5.074 -1.663 -0.228 1.00 0.00 O HETATM 370 CK4 UNL 1 -2.477 -1.402 1.310 1.00 0.00 C HETATM 371 OG7 UNL 1 -2.010 -2.092 0.199 1.00 0.00 O HETATM 372 CK5 UNL 1 -1.601 -1.734 2.515 1.00 0.00 C HETATM 373 OG8 UNL 1 -0.781 -2.788 2.179 1.00 0.00 O HETATM 374 OG9 UNL 1 -4.748 -6.234 4.703 1.00 0.00 O HETATM 375 CK6 UNL 1 -5.797 -5.840 3.912 1.00 0.00 C HETATM 376 CK7 UNL 1 -6.845 -6.959 3.965 1.00 0.00 C HETATM 377 OH0 UNL 1 -7.951 -6.681 3.194 1.00 0.00 O HETATM 378 CK8 UNL 1 -5.256 -5.681 2.531 1.00 0.00 C HETATM 379 OH1 UNL 1 -5.841 -6.657 1.709 1.00 0.00 O HETATM 380 CK9 UNL 1 -3.760 -5.967 2.724 1.00 0.00 C HETATM 381 OH2 UNL 1 -3.578 -7.272 2.383 1.00 0.00 O HETATM 382 OH3 UNL 1 -0.009 -7.536 5.271 1.00 0.00 O HETATM 383 CL0 UNL 1 0.920 -8.573 5.170 1.00 0.00 C HETATM 384 CL1 UNL 1 2.198 -8.284 4.511 1.00 0.00 C HETATM 385 OH4 UNL 1 2.975 -7.307 5.077 1.00 0.00 O HETATM 386 CL2 UNL 1 0.129 -9.520 4.242 1.00 0.00 C HETATM 387 OH5 UNL 1 0.727 -10.747 4.112 1.00 0.00 O HETATM 388 CL3 UNL 1 -1.113 -9.607 5.156 1.00 0.00 C HETATM 389 OH6 UNL 1 -0.654 -10.409 6.208 1.00 0.00 O HETATM 390 OH7 UNL 1 -3.660 -7.217 8.785 1.00 0.00 O HETATM 391 CL4 UNL 1 -2.516 -6.560 9.175 1.00 0.00 C HETATM 392 CL5 UNL 1 -2.932 -5.374 10.037 1.00 0.00 C HETATM 393 OH8 UNL 1 -3.730 -4.529 9.283 1.00 0.00 O HETATM 394 CL6 UNL 1 -1.775 -7.501 10.089 1.00 0.00 C HETATM 395 OH9 UNL 1 -0.419 -7.335 9.905 1.00 0.00 O HETATM 396 CL7 UNL 1 -2.275 -8.861 9.595 1.00 0.00 C HETATM 397 OI0 UNL 1 -1.147 -9.525 9.117 1.00 0.00 O HETATM 398 OI1 UNL 1 -4.773 -12.918 8.656 1.00 0.00 O HETATM 399 CL8 UNL 1 -5.123 -13.628 9.764 1.00 0.00 C HETATM 400 CL9 UNL 1 -5.508 -15.034 9.273 1.00 0.00 C HETATM 401 OI2 UNL 1 -5.881 -15.808 10.376 1.00 0.00 O HETATM 402 CM0 UNL 1 -6.316 -12.924 10.371 1.00 0.00 C HETATM 403 OI3 UNL 1 -6.409 -13.150 11.734 1.00 0.00 O HETATM 404 CM1 UNL 1 -5.945 -11.467 10.052 1.00 0.00 C HETATM 405 OI4 UNL 1 -7.073 -10.661 10.075 1.00 0.00 O HETATM 406 OI5 UNL 1 -7.471 -10.408 5.473 1.00 0.00 O HETATM 407 CM2 UNL 1 -8.590 -10.573 4.704 1.00 0.00 C HETATM 408 CM3 UNL 1 -9.604 -9.516 5.128 1.00 0.00 C HETATM 409 OI6 UNL 1 -10.758 -9.627 4.384 1.00 0.00 O HETATM 410 CM4 UNL 1 -9.074 -11.956 5.065 1.00 0.00 C HETATM 411 OI7 UNL 1 -9.540 -12.638 3.938 1.00 0.00 O HETATM 412 CM5 UNL 1 -7.827 -12.603 5.627 1.00 0.00 C HETATM 413 OI8 UNL 1 -7.600 -13.775 4.939 1.00 0.00 O HETATM 414 CM6 UNL 1 -4.099 -12.112 3.373 1.00 0.00 C HETATM 415 OI9 UNL 1 -4.208 -10.703 3.311 1.00 0.00 O HETATM 416 CM7 UNL 1 -3.646 -12.532 2.006 1.00 0.00 C HETATM 417 OJ0 UNL 1 -4.253 -11.727 1.006 1.00 0.00 O HETATM 418 CM8 UNL 1 -3.841 -13.985 1.711 1.00 0.00 C HETATM 419 OJ1 UNL 1 -2.731 -14.772 2.073 1.00 0.00 O HETATM 420 H1 UNL 1 -4.038 -16.724 2.213 1.00 0.00 H HETATM 421 H2 UNL 1 -6.527 -16.026 2.103 1.00 0.00 H HETATM 422 H3 UNL 1 -5.828 -15.223 0.599 1.00 0.00 H HETATM 423 H4 UNL 1 -4.657 -14.899 3.431 1.00 0.00 H HETATM 424 H5 UNL 1 -5.294 -13.378 4.586 1.00 0.00 H HETATM 425 H6 UNL 1 -5.136 -12.555 6.393 1.00 0.00 H HETATM 426 H7 UNL 1 -4.947 -10.800 6.386 1.00 0.00 H HETATM 427 H8 UNL 1 -3.484 -10.996 7.766 1.00 0.00 H HETATM 428 H9 UNL 1 -3.500 -10.965 9.517 1.00 0.00 H HETATM 429 H10 UNL 1 -2.732 -9.685 6.796 1.00 0.00 H HETATM 430 H11 UNL 1 -3.542 -8.054 6.536 1.00 0.00 H HETATM 431 H12 UNL 1 -3.144 -8.178 4.610 1.00 0.00 H HETATM 432 H13 UNL 1 -1.722 -7.601 3.603 1.00 0.00 H HETATM 433 H14 UNL 1 -4.634 -3.838 4.060 1.00 0.00 H HETATM 434 H15 UNL 1 -3.466 -3.860 5.388 1.00 0.00 H HETATM 435 H16 UNL 1 -1.317 -1.926 5.300 1.00 0.00 H HETATM 436 H17 UNL 1 -3.129 -1.652 5.557 1.00 0.00 H HETATM 437 H18 UNL 1 -1.452 2.340 6.866 1.00 0.00 H HETATM 438 H19 UNL 1 -2.843 2.303 5.665 1.00 0.00 H HETATM 439 H20 UNL 1 0.922 4.503 4.099 1.00 0.00 H HETATM 440 H21 UNL 1 -0.249 5.806 4.137 1.00 0.00 H HETATM 441 H22 UNL 1 1.955 5.571 2.362 1.00 0.00 H HETATM 442 H23 UNL 1 1.485 6.491 0.952 1.00 0.00 H HETATM 443 H24 UNL 1 4.277 3.913 -1.526 1.00 0.00 H HETATM 444 H25 UNL 1 2.498 3.366 -1.517 1.00 0.00 H HETATM 445 H26 UNL 1 4.490 -0.531 -1.814 1.00 0.00 H HETATM 446 H27 UNL 1 5.775 0.634 -1.204 1.00 0.00 H HETATM 447 H28 UNL 1 5.269 -3.606 1.174 1.00 0.00 H HETATM 448 H29 UNL 1 6.324 -2.341 1.771 1.00 0.00 H HETATM 449 H30 UNL 1 6.559 -3.620 3.281 1.00 0.00 H HETATM 450 H31 UNL 1 6.011 -2.431 4.497 1.00 0.00 H HETATM 451 H32 UNL 1 7.901 -2.992 5.483 1.00 0.00 H HETATM 452 H33 UNL 1 7.081 -3.275 7.109 1.00 0.00 H HETATM 453 H34 UNL 1 11.108 -3.589 5.813 1.00 0.00 H HETATM 454 H35 UNL 1 9.842 -2.366 5.886 1.00 0.00 H HETATM 455 H36 UNL 1 11.112 -1.123 4.818 1.00 0.00 H HETATM 456 H37 UNL 1 12.664 -0.293 4.684 1.00 0.00 H HETATM 457 H38 UNL 1 8.937 -0.422 5.029 1.00 0.00 H HETATM 458 H39 UNL 1 7.973 0.595 6.097 1.00 0.00 H HETATM 459 H40 UNL 1 6.623 1.735 5.338 1.00 0.00 H HETATM 460 H41 UNL 1 7.137 3.241 4.531 1.00 0.00 H HETATM 461 H42 UNL 1 5.205 4.705 3.202 1.00 0.00 H HETATM 462 H43 UNL 1 5.614 4.384 4.974 1.00 0.00 H HETATM 463 H44 UNL 1 2.744 7.374 5.701 1.00 0.00 H HETATM 464 H45 UNL 1 2.448 7.277 3.896 1.00 0.00 H HETATM 465 H46 UNL 1 4.386 10.626 3.105 1.00 0.00 H HETATM 466 H47 UNL 1 4.760 10.893 4.866 1.00 0.00 H HETATM 467 H48 UNL 1 5.841 11.895 2.482 1.00 0.00 H HETATM 468 H49 UNL 1 5.644 13.545 1.900 1.00 0.00 H HETATM 469 H50 UNL 1 3.209 10.634 -0.458 1.00 0.00 H HETATM 470 H51 UNL 1 3.025 12.321 -0.959 1.00 0.00 H HETATM 471 H52 UNL 1 4.718 9.354 -3.962 1.00 0.00 H HETATM 472 H53 UNL 1 4.570 10.980 -4.684 1.00 0.00 H HETATM 473 H54 UNL 1 2.232 7.493 -6.410 1.00 0.00 H HETATM 474 H55 UNL 1 1.416 9.040 -6.727 1.00 0.00 H HETATM 475 H56 UNL 1 1.911 5.769 -7.638 1.00 0.00 H HETATM 476 H57 UNL 1 2.168 5.575 -9.373 1.00 0.00 H HETATM 477 H58 UNL 1 1.734 2.992 -8.819 1.00 0.00 H HETATM 478 H59 UNL 1 1.029 3.301 -7.178 1.00 0.00 H HETATM 479 H60 UNL 1 -1.156 -0.209 -8.919 1.00 0.00 H HETATM 480 H61 UNL 1 -0.380 -1.242 -7.686 1.00 0.00 H HETATM 481 H62 UNL 1 -2.970 2.119 -6.249 1.00 0.00 H HETATM 482 H63 UNL 1 -2.175 1.438 -4.753 1.00 0.00 H HETATM 483 H64 UNL 1 -5.614 0.887 -2.871 1.00 0.00 H HETATM 484 H65 UNL 1 -6.646 1.321 -4.226 1.00 0.00 H HETATM 485 H66 UNL 1 -8.528 1.324 -3.447 1.00 0.00 H HETATM 486 H67 UNL 1 -9.505 1.620 -1.953 1.00 0.00 H HETATM 487 H68 UNL 1 -11.997 1.435 -4.942 1.00 0.00 H HETATM 488 H69 UNL 1 -10.471 0.717 -4.447 1.00 0.00 H HETATM 489 H70 UNL 1 -7.366 0.765 -6.693 1.00 0.00 H HETATM 490 H71 UNL 1 -8.515 0.041 -5.474 1.00 0.00 H HETATM 491 H72 UNL 1 -10.053 -2.379 -6.477 1.00 0.00 H HETATM 492 H73 UNL 1 -8.329 -2.200 -5.908 1.00 0.00 H HETATM 493 H74 UNL 1 -8.900 -6.882 -6.946 1.00 0.00 H HETATM 494 H75 UNL 1 -9.085 -5.990 -8.446 1.00 0.00 H HETATM 495 H76 UNL 1 -5.241 -8.154 -7.365 1.00 0.00 H HETATM 496 H77 UNL 1 -5.182 -8.230 -9.148 1.00 0.00 H HETATM 497 H78 UNL 1 -1.578 -8.318 -9.058 1.00 0.00 H HETATM 498 H79 UNL 1 -2.755 -7.643 -10.185 1.00 0.00 H HETATM 499 H80 UNL 1 -2.767 -10.070 -9.024 1.00 0.00 H HETATM 500 H81 UNL 1 -0.330 -6.957 -8.407 1.00 0.00 H HETATM 501 H82 UNL 1 -0.740 -4.482 -6.702 1.00 0.00 H HETATM 502 H83 UNL 1 0.109 -4.656 -8.309 1.00 0.00 H HETATM 503 H84 UNL 1 1.469 -4.758 -6.343 1.00 0.00 H HETATM 504 H85 UNL 1 -0.815 -8.176 -6.538 1.00 0.00 H HETATM 505 H86 UNL 1 -0.777 -7.184 -4.715 1.00 0.00 H HETATM 506 H87 UNL 1 -3.410 -6.868 -6.013 1.00 0.00 H HETATM 507 H88 UNL 1 -2.253 -9.324 -6.711 1.00 0.00 H HETATM 508 H89 UNL 1 -6.670 -9.515 -9.654 1.00 0.00 H HETATM 509 H90 UNL 1 -9.691 -9.575 -9.150 1.00 0.00 H HETATM 510 H91 UNL 1 -8.536 -10.748 -8.437 1.00 0.00 H HETATM 511 H92 UNL 1 -9.184 -10.180 -11.197 1.00 0.00 H HETATM 512 H93 UNL 1 -9.062 -7.620 -10.151 1.00 0.00 H HETATM 513 H94 UNL 1 -6.900 -8.158 -11.861 1.00 0.00 H HETATM 514 H95 UNL 1 -6.123 -6.894 -10.514 1.00 0.00 H HETATM 515 H96 UNL 1 -8.336 -5.663 -10.780 1.00 0.00 H HETATM 516 H97 UNL 1 -10.812 -6.867 -6.023 1.00 0.00 H HETATM 517 H98 UNL 1 -11.611 -6.410 -3.798 1.00 0.00 H HETATM 518 H99 UNL 1 -12.614 -5.612 -5.039 1.00 0.00 H HETATM 519 HA0 UNL 1 -10.933 -4.577 -2.989 1.00 0.00 H HETATM 520 HA1 UNL 1 -9.413 -5.798 -3.629 1.00 0.00 H HETATM 521 HA2 UNL 1 -9.339 -8.042 -4.885 1.00 0.00 H HETATM 522 HA3 UNL 1 -7.337 -5.441 -5.404 1.00 0.00 H HETATM 523 HA4 UNL 1 -7.483 -3.849 -4.020 1.00 0.00 H HETATM 524 HA5 UNL 1 -9.583 0.002 -9.938 1.00 0.00 H HETATM 525 HA6 UNL 1 -10.644 -1.798 -11.275 1.00 0.00 H HETATM 526 HA7 UNL 1 -9.278 -1.082 -12.156 1.00 0.00 H HETATM 527 HA8 UNL 1 -9.351 -3.493 -10.587 1.00 0.00 H HETATM 528 HA9 UNL 1 -7.294 0.132 -9.988 1.00 0.00 H HETATM 529 HB0 UNL 1 -6.045 -1.659 -10.585 1.00 0.00 H HETATM 530 HB1 UNL 1 -6.624 -0.916 -7.949 1.00 0.00 H HETATM 531 HB2 UNL 1 -6.224 -2.951 -9.015 1.00 0.00 H HETATM 532 HB3 UNL 1 -6.826 3.823 -6.881 1.00 0.00 H HETATM 533 HB4 UNL 1 -7.714 5.354 -4.986 1.00 0.00 H HETATM 534 HB5 UNL 1 -9.296 5.374 -5.822 1.00 0.00 H HETATM 535 HB6 UNL 1 -7.380 7.007 -6.228 1.00 0.00 H HETATM 536 HB7 UNL 1 -9.646 4.470 -7.756 1.00 0.00 H HETATM 537 HB8 UNL 1 -6.993 4.274 -8.641 1.00 0.00 H HETATM 538 HB9 UNL 1 -8.312 1.825 -8.443 1.00 0.00 H HETATM 539 HC0 UNL 1 -10.571 2.869 -9.073 1.00 0.00 H HETATM 540 HC1 UNL 1 -13.181 3.792 -4.893 1.00 0.00 H HETATM 541 HC2 UNL 1 -13.799 5.838 -3.841 1.00 0.00 H HETATM 542 HC3 UNL 1 -12.046 6.265 -3.481 1.00 0.00 H HETATM 543 HC4 UNL 1 -11.820 6.783 -5.503 1.00 0.00 H HETATM 544 HC5 UNL 1 -13.675 2.937 -2.855 1.00 0.00 H HETATM 545 HC6 UNL 1 -13.091 5.323 -2.012 1.00 0.00 H HETATM 546 HC7 UNL 1 -11.078 2.799 -1.700 1.00 0.00 H HETATM 547 HC8 UNL 1 -12.915 1.290 -2.189 1.00 0.00 H HETATM 548 HC9 UNL 1 -6.472 4.023 0.018 1.00 0.00 H HETATM 549 HD0 UNL 1 -9.445 4.504 0.635 1.00 0.00 H HETATM 550 HD1 UNL 1 -8.183 5.742 0.338 1.00 0.00 H HETATM 551 HD2 UNL 1 -7.861 5.581 2.437 1.00 0.00 H HETATM 552 HD3 UNL 1 -7.125 2.083 1.240 1.00 0.00 H HETATM 553 HD4 UNL 1 -9.224 1.971 1.707 1.00 0.00 H HETATM 554 HD5 UNL 1 -7.933 0.630 -1.019 1.00 0.00 H HETATM 555 HD6 UNL 1 -5.511 1.785 -0.047 1.00 0.00 H HETATM 556 HD7 UNL 1 -3.433 4.391 -5.953 1.00 0.00 H HETATM 557 HD8 UNL 1 -5.334 5.356 -3.835 1.00 0.00 H HETATM 558 HD9 UNL 1 -5.398 5.645 -5.592 1.00 0.00 H HETATM 559 HE0 UNL 1 -3.392 6.669 -5.507 1.00 0.00 H HETATM 560 HE1 UNL 1 -2.082 3.675 -4.187 1.00 0.00 H HETATM 561 HE2 UNL 1 -2.089 5.423 -3.034 1.00 0.00 H HETATM 562 HE3 UNL 1 -2.992 2.052 -2.753 1.00 0.00 H HETATM 563 HE4 UNL 1 -3.706 3.443 -1.325 1.00 0.00 H HETATM 564 HE5 UNL 1 -3.733 -0.918 -4.087 1.00 0.00 H HETATM 565 HE6 UNL 1 -4.360 -3.229 -4.268 1.00 0.00 H HETATM 566 HE7 UNL 1 -2.561 -3.147 -3.988 1.00 0.00 H HETATM 567 HE8 UNL 1 -2.948 -4.587 -5.677 1.00 0.00 H HETATM 568 HE9 UNL 1 -5.331 -0.623 -5.815 1.00 0.00 H HETATM 569 HF0 UNL 1 -5.564 -2.837 -6.073 1.00 0.00 H HETATM 570 HF1 UNL 1 -4.269 0.364 -7.588 1.00 0.00 H HETATM 571 HF2 UNL 1 -3.776 -2.155 -8.212 1.00 0.00 H HETATM 572 HF3 UNL 1 1.142 -1.664 -6.496 1.00 0.00 H HETATM 573 HF4 UNL 1 3.892 -0.414 -6.908 1.00 0.00 H HETATM 574 HF5 UNL 1 3.081 -1.140 -5.455 1.00 0.00 H HETATM 575 HF6 UNL 1 4.472 -2.536 -7.201 1.00 0.00 H HETATM 576 HF7 UNL 1 1.025 -2.103 -8.823 1.00 0.00 H HETATM 577 HF8 UNL 1 2.926 -2.525 -9.555 1.00 0.00 H HETATM 578 HF9 UNL 1 0.662 -0.269 -10.079 1.00 0.00 H HETATM 579 HG0 UNL 1 2.547 0.681 -10.600 1.00 0.00 H HETATM 580 HG1 UNL 1 -2.266 2.021 -9.049 1.00 0.00 H HETATM 581 HG2 UNL 1 -3.612 2.819 -10.840 1.00 0.00 H HETATM 582 HG3 UNL 1 -3.857 3.905 -9.362 1.00 0.00 H HETATM 583 HG4 UNL 1 -3.258 5.503 -10.581 1.00 0.00 H HETATM 584 HG5 UNL 1 -0.526 1.721 -10.539 1.00 0.00 H HETATM 585 HG6 UNL 1 -2.105 2.041 -12.011 1.00 0.00 H HETATM 586 HG7 UNL 1 -0.172 4.729 -10.956 1.00 0.00 H HETATM 587 HG8 UNL 1 1.257 2.576 -11.298 1.00 0.00 H HETATM 588 HG9 UNL 1 -1.322 8.404 -9.868 1.00 0.00 H HETATM 589 HH0 UNL 1 0.272 10.682 -8.563 1.00 0.00 H HETATM 590 HH1 UNL 1 -1.407 10.103 -8.131 1.00 0.00 H HETATM 591 HH2 UNL 1 -1.945 11.551 -9.528 1.00 0.00 H HETATM 592 HH3 UNL 1 1.307 9.849 -10.398 1.00 0.00 H HETATM 593 HH4 UNL 1 -0.635 9.667 -11.755 1.00 0.00 H HETATM 594 HH5 UNL 1 0.889 6.847 -10.829 1.00 0.00 H HETATM 595 HH6 UNL 1 3.094 6.780 -10.991 1.00 0.00 H HETATM 596 HH7 UNL 1 6.316 9.226 -5.862 1.00 0.00 H HETATM 597 HH8 UNL 1 6.071 7.253 -8.204 1.00 0.00 H HETATM 598 HH9 UNL 1 6.909 7.039 -6.578 1.00 0.00 H HETATM 599 HI0 UNL 1 8.552 8.023 -7.414 1.00 0.00 H HETATM 600 HI1 UNL 1 6.049 10.797 -7.495 1.00 0.00 H HETATM 601 HI2 UNL 1 6.093 10.018 -9.434 1.00 0.00 H HETATM 602 HI3 UNL 1 4.049 11.312 -6.611 1.00 0.00 H HETATM 603 HI4 UNL 1 3.746 10.747 -9.016 1.00 0.00 H HETATM 604 HI5 UNL 1 0.945 9.704 -1.267 1.00 0.00 H HETATM 605 HI6 UNL 1 0.480 7.735 -2.645 1.00 0.00 H HETATM 606 HI7 UNL 1 0.596 8.756 -4.153 1.00 0.00 H HETATM 607 HI8 UNL 1 -1.554 8.526 -3.502 1.00 0.00 H HETATM 608 HI9 UNL 1 0.187 11.122 -3.651 1.00 0.00 H HETATM 609 HJ0 UNL 1 0.429 12.891 -2.233 1.00 0.00 H HETATM 610 HJ1 UNL 1 2.462 12.623 -2.819 1.00 0.00 H HETATM 611 HJ2 UNL 1 2.972 12.555 -4.856 1.00 0.00 H HETATM 612 HJ3 UNL 1 7.097 12.312 -1.793 1.00 0.00 H HETATM 613 HJ4 UNL 1 7.883 14.507 -0.971 1.00 0.00 H HETATM 614 HJ5 UNL 1 7.989 13.795 0.735 1.00 0.00 H HETATM 615 HJ6 UNL 1 9.432 13.132 -1.618 1.00 0.00 H HETATM 616 HJ7 UNL 1 7.700 11.519 1.020 1.00 0.00 H HETATM 617 HJ8 UNL 1 7.729 10.526 -1.664 1.00 0.00 H HETATM 618 HJ9 UNL 1 5.674 10.338 1.218 1.00 0.00 H HETATM 619 HK0 UNL 1 6.298 9.082 -0.638 1.00 0.00 H HETATM 620 HK1 UNL 1 4.812 16.028 3.177 1.00 0.00 H HETATM 621 HK2 UNL 1 2.696 15.460 5.244 1.00 0.00 H HETATM 622 HK3 UNL 1 2.531 16.470 3.761 1.00 0.00 H HETATM 623 HK4 UNL 1 4.749 17.282 4.948 1.00 0.00 H HETATM 624 HK5 UNL 1 6.304 15.271 4.741 1.00 0.00 H HETATM 625 HK6 UNL 1 4.185 14.253 6.341 1.00 0.00 H HETATM 626 HK7 UNL 1 5.143 12.772 5.485 1.00 0.00 H HETATM 627 HK8 UNL 1 7.045 12.284 4.501 1.00 0.00 H HETATM 628 HK9 UNL 1 0.292 9.050 4.068 1.00 0.00 H HETATM 629 HL0 UNL 1 -0.230 10.292 2.066 1.00 0.00 H HETATM 630 HL1 UNL 1 0.424 11.823 2.857 1.00 0.00 H HETATM 631 HL2 UNL 1 -1.424 10.329 4.249 1.00 0.00 H HETATM 632 HL3 UNL 1 0.976 11.766 5.193 1.00 0.00 H HETATM 633 HL4 UNL 1 -0.258 11.057 6.811 1.00 0.00 H HETATM 634 HL5 UNL 1 2.091 9.243 6.359 1.00 0.00 H HETATM 635 HL6 UNL 1 3.315 10.620 7.373 1.00 0.00 H HETATM 636 HL7 UNL 1 6.911 6.241 3.291 1.00 0.00 H HETATM 637 HL8 UNL 1 6.705 8.241 1.917 1.00 0.00 H HETATM 638 HL9 UNL 1 6.215 9.182 3.442 1.00 0.00 H HETATM 639 HM0 UNL 1 8.681 7.965 2.699 1.00 0.00 H HETATM 640 HM1 UNL 1 6.848 8.213 5.508 1.00 0.00 H HETATM 641 HM2 UNL 1 7.278 5.680 6.276 1.00 0.00 H HETATM 642 HM3 UNL 1 4.822 7.698 6.356 1.00 0.00 H HETATM 643 HM4 UNL 1 4.563 5.466 7.018 1.00 0.00 H HETATM 644 HM5 UNL 1 1.638 2.286 3.955 1.00 0.00 H HETATM 645 HM6 UNL 1 1.291 0.132 3.110 1.00 0.00 H HETATM 646 HM7 UNL 1 2.932 0.017 2.447 1.00 0.00 H HETATM 647 HM8 UNL 1 0.687 0.717 1.199 1.00 0.00 H HETATM 648 HM9 UNL 1 3.942 0.391 4.298 1.00 0.00 H HETATM 649 HN0 UNL 1 1.861 -0.234 5.051 1.00 0.00 H HETATM 650 HN1 UNL 1 3.007 2.943 5.684 1.00 0.00 H HETATM 651 HN2 UNL 1 4.273 1.182 6.806 1.00 0.00 H HETATM 652 HN3 UNL 1 7.582 0.103 1.013 1.00 0.00 H HETATM 653 HN4 UNL 1 10.022 -0.685 2.719 1.00 0.00 H HETATM 654 HN5 UNL 1 8.856 -1.931 2.238 1.00 0.00 H HETATM 655 HN6 UNL 1 10.972 -0.921 0.863 1.00 0.00 H HETATM 656 HN7 UNL 1 10.055 1.391 2.173 1.00 0.00 H HETATM 657 HN8 UNL 1 8.700 1.214 -0.284 1.00 0.00 H HETATM 658 HN9 UNL 1 8.568 3.333 2.705 1.00 0.00 H HETATM 659 HO0 UNL 1 7.160 2.344 0.735 1.00 0.00 H HETATM 660 HO1 UNL 1 7.892 0.112 8.002 1.00 0.00 H HETATM 661 HO2 UNL 1 8.786 -0.325 10.170 1.00 0.00 H HETATM 662 HO3 UNL 1 9.757 1.254 10.133 1.00 0.00 H HETATM 663 HO4 UNL 1 6.974 0.776 10.025 1.00 0.00 H HETATM 664 HO5 UNL 1 7.839 2.385 7.272 1.00 0.00 H HETATM 665 HO6 UNL 1 7.967 3.459 9.065 1.00 0.00 H HETATM 666 HO7 UNL 1 10.902 2.291 7.579 1.00 0.00 H HETATM 667 HO8 UNL 1 10.732 3.723 6.040 1.00 0.00 H HETATM 668 HO9 UNL 1 14.875 -3.170 6.159 1.00 0.00 H HETATM 669 HP0 UNL 1 14.538 -1.492 3.608 1.00 0.00 H HETATM 670 HP1 UNL 1 16.038 -2.146 4.356 1.00 0.00 H HETATM 671 HP2 UNL 1 14.827 -3.547 2.709 1.00 0.00 H HETATM 672 HP3 UNL 1 15.623 -1.215 7.057 1.00 0.00 H HETATM 673 HP4 UNL 1 15.657 0.445 5.641 1.00 0.00 H HETATM 674 HP5 UNL 1 13.236 0.103 7.590 1.00 0.00 H HETATM 675 HP6 UNL 1 14.528 -1.989 8.640 1.00 0.00 H HETATM 676 HP7 UNL 1 11.224 -3.069 9.532 1.00 0.00 H HETATM 677 HP8 UNL 1 8.775 -3.769 11.250 1.00 0.00 H HETATM 678 HP9 UNL 1 9.721 -2.190 11.191 1.00 0.00 H HETATM 679 HQ0 UNL 1 10.650 -3.349 12.765 1.00 0.00 H HETATM 680 HQ1 UNL 1 9.539 -5.585 9.618 1.00 0.00 H HETATM 681 HQ2 UNL 1 11.546 -5.716 10.858 1.00 0.00 H HETATM 682 HQ3 UNL 1 10.362 -5.897 7.405 1.00 0.00 H HETATM 683 HQ4 UNL 1 12.412 -4.256 8.369 1.00 0.00 H HETATM 684 HQ5 UNL 1 9.135 -6.445 5.288 1.00 0.00 H HETATM 685 HQ6 UNL 1 7.062 -7.806 3.478 1.00 0.00 H HETATM 686 HQ7 UNL 1 8.529 -8.524 4.187 1.00 0.00 H HETATM 687 HQ8 UNL 1 9.809 -7.461 2.904 1.00 0.00 H HETATM 688 HQ9 UNL 1 6.438 -7.820 5.665 1.00 0.00 H HETATM 689 HR0 UNL 1 7.484 -8.226 7.606 1.00 0.00 H HETATM 690 HR1 UNL 1 5.443 -6.050 6.710 1.00 0.00 H HETATM 691 HR2 UNL 1 6.462 -5.084 8.400 1.00 0.00 H HETATM 692 HR3 UNL 1 2.785 -3.544 1.322 1.00 0.00 H HETATM 693 HR4 UNL 1 2.736 -6.124 1.369 1.00 0.00 H HETATM 694 HR5 UNL 1 1.922 -5.886 2.999 1.00 0.00 H HETATM 695 HR6 UNL 1 0.241 -6.060 1.554 1.00 0.00 H HETATM 696 HR7 UNL 1 1.705 -2.542 3.042 1.00 0.00 H HETATM 697 HR8 UNL 1 0.439 -3.873 4.377 1.00 0.00 H HETATM 698 HR9 UNL 1 3.173 -2.301 4.914 1.00 0.00 H HETATM 699 HS0 UNL 1 2.563 -4.550 5.556 1.00 0.00 H HETATM 700 HS1 UNL 1 4.719 -3.110 -2.551 1.00 0.00 H HETATM 701 HS2 UNL 1 3.066 -4.593 -1.704 1.00 0.00 H HETATM 702 HS3 UNL 1 4.133 -5.107 -0.275 1.00 0.00 H HETATM 703 HS4 UNL 1 3.978 -6.245 -2.578 1.00 0.00 H HETATM 704 HS5 UNL 1 6.447 -4.175 -0.307 1.00 0.00 H HETATM 705 HS6 UNL 1 6.497 -3.973 -2.981 1.00 0.00 H HETATM 706 HS7 UNL 1 7.287 -2.091 0.106 1.00 0.00 H HETATM 707 HS8 UNL 1 7.043 -1.769 -2.427 1.00 0.00 H HETATM 708 HS9 UNL 1 2.593 -0.742 -2.448 1.00 0.00 H HETATM 709 HT0 UNL 1 0.415 0.220 -2.761 1.00 0.00 H HETATM 710 HT1 UNL 1 1.282 -0.122 -4.285 1.00 0.00 H HETATM 711 HT2 UNL 1 0.818 1.962 -4.775 1.00 0.00 H HETATM 712 HT3 UNL 1 4.401 0.024 -3.778 1.00 0.00 H HETATM 713 HT4 UNL 1 3.671 2.312 -4.768 1.00 0.00 H HETATM 714 HT5 UNL 1 3.781 2.783 -2.888 1.00 0.00 H HETATM 715 HT6 UNL 1 6.089 1.568 -3.417 1.00 0.00 H HETATM 716 HT7 UNL 1 5.006 7.018 0.734 1.00 0.00 H HETATM 717 HT8 UNL 1 6.711 6.702 -0.703 1.00 0.00 H HETATM 718 HT9 UNL 1 6.320 5.031 -1.172 1.00 0.00 H HETATM 719 HU0 UNL 1 8.006 5.430 0.449 1.00 0.00 H HETATM 720 HU1 UNL 1 4.070 7.602 -1.307 1.00 0.00 H HETATM 721 HU2 UNL 1 4.807 6.618 -3.080 1.00 0.00 H HETATM 722 HU3 UNL 1 1.961 6.487 -0.838 1.00 0.00 H HETATM 723 HU4 UNL 1 3.254 5.128 -2.885 1.00 0.00 H HETATM 724 HU5 UNL 1 -2.475 6.009 2.405 1.00 0.00 H HETATM 725 HU6 UNL 1 -1.870 8.739 1.119 1.00 0.00 H HETATM 726 HU7 UNL 1 -2.369 8.380 2.801 1.00 0.00 H HETATM 727 HU8 UNL 1 -3.998 8.901 0.962 1.00 0.00 H HETATM 728 HU9 UNL 1 -2.776 5.689 -0.042 1.00 0.00 H HETATM 729 HV0 UNL 1 -2.063 7.684 -0.717 1.00 0.00 H HETATM 730 HV1 UNL 1 -0.091 4.894 -0.384 1.00 0.00 H HETATM 731 HV2 UNL 1 -1.400 3.232 -0.304 1.00 0.00 H HETATM 732 HV3 UNL 1 -2.256 6.380 4.947 1.00 0.00 H HETATM 733 HV4 UNL 1 -4.670 5.793 4.997 1.00 0.00 H HETATM 734 HV5 UNL 1 -4.119 6.644 6.445 1.00 0.00 H HETATM 735 HV6 UNL 1 -5.111 4.071 6.190 1.00 0.00 H HETATM 736 HV7 UNL 1 -2.304 4.963 7.649 1.00 0.00 H HETATM 737 HV8 UNL 1 -2.013 7.034 7.817 1.00 0.00 H HETATM 738 HV9 UNL 1 -0.309 3.860 7.139 1.00 0.00 H HETATM 739 HW0 UNL 1 0.170 6.320 6.053 1.00 0.00 H HETATM 740 HW1 UNL 1 0.189 1.439 7.648 1.00 0.00 H HETATM 741 HW2 UNL 1 0.670 -0.077 9.450 1.00 0.00 H HETATM 742 HW3 UNL 1 1.586 -0.539 7.985 1.00 0.00 H HETATM 743 HW4 UNL 1 0.626 -2.445 8.483 1.00 0.00 H HETATM 744 HW5 UNL 1 -1.739 -0.364 9.007 1.00 0.00 H HETATM 745 HW6 UNL 1 -1.286 1.854 9.551 1.00 0.00 H HETATM 746 HW7 UNL 1 -2.943 -0.868 7.212 1.00 0.00 H HETATM 747 HW8 UNL 1 -4.307 1.021 6.462 1.00 0.00 H HETATM 748 HW9 UNL 1 -3.800 -3.035 1.622 1.00 0.00 H HETATM 749 HX0 UNL 1 -5.177 -0.312 1.384 1.00 0.00 H HETATM 750 HX1 UNL 1 -5.892 -1.912 1.584 1.00 0.00 H HETATM 751 HX2 UNL 1 -6.017 -1.762 -0.543 1.00 0.00 H HETATM 752 HX3 UNL 1 -2.510 -0.339 1.073 1.00 0.00 H HETATM 753 HX4 UNL 1 -2.641 -1.919 -0.558 1.00 0.00 H HETATM 754 HX5 UNL 1 -1.014 -0.862 2.767 1.00 0.00 H HETATM 755 HX6 UNL 1 -1.249 -3.319 1.475 1.00 0.00 H HETATM 756 HX7 UNL 1 -6.328 -4.937 4.280 1.00 0.00 H HETATM 757 HX8 UNL 1 -6.379 -7.903 3.669 1.00 0.00 H HETATM 758 HX9 UNL 1 -7.174 -7.074 5.037 1.00 0.00 H HETATM 759 HY0 UNL 1 -8.574 -6.035 3.624 1.00 0.00 H HETATM 760 HY1 UNL 1 -5.446 -4.723 2.047 1.00 0.00 H HETATM 761 HY2 UNL 1 -6.648 -6.345 1.251 1.00 0.00 H HETATM 762 HY3 UNL 1 -3.114 -5.310 2.153 1.00 0.00 H HETATM 763 HY4 UNL 1 -2.993 -7.404 1.588 1.00 0.00 H HETATM 764 HY5 UNL 1 0.988 -9.073 6.145 1.00 0.00 H HETATM 765 HY6 UNL 1 2.822 -9.238 4.594 1.00 0.00 H HETATM 766 HY7 UNL 1 2.040 -8.198 3.413 1.00 0.00 H HETATM 767 HY8 UNL 1 3.912 -7.311 4.768 1.00 0.00 H HETATM 768 HY9 UNL 1 -0.095 -9.062 3.282 1.00 0.00 H HETATM 769 HZ0 UNL 1 0.141 -11.502 4.389 1.00 0.00 H HETATM 770 HZ1 UNL 1 -1.986 -9.972 4.636 1.00 0.00 H HETATM 771 HZ2 UNL 1 -1.107 -11.287 6.088 1.00 0.00 H HETATM 772 HZ3 UNL 1 -1.900 -6.187 8.337 1.00 0.00 H HETATM 773 HZ4 UNL 1 -2.061 -4.850 10.467 1.00 0.00 H HETATM 774 HZ5 UNL 1 -3.600 -5.809 10.833 1.00 0.00 H HETATM 775 HZ6 UNL 1 -4.685 -4.585 9.481 1.00 0.00 H HETATM 776 HZ7 UNL 1 -2.030 -7.364 11.146 1.00 0.00 H HETATM 777 HZ8 UNL 1 0.033 -7.292 10.802 1.00 0.00 H HETATM 778 HZ9 UNL 1 -2.647 -9.413 10.468 1.00 0.00 H HETATM 779 HAA UNL 1 -0.529 -9.727 9.860 1.00 0.00 H HETATM 780 HAB UNL 1 -4.305 -13.773 10.500 1.00 0.00 H HETATM 781 HAC UNL 1 -4.619 -15.433 8.755 1.00 0.00 H HETATM 782 HAD UNL 1 -6.389 -14.986 8.619 1.00 0.00 H HETATM 783 HAE UNL 1 -6.705 -15.389 10.746 1.00 0.00 H HETATM 784 HAF UNL 1 -7.228 -13.222 9.808 1.00 0.00 H HETATM 785 HAG UNL 1 -7.129 -12.561 12.080 1.00 0.00 H HETATM 786 HAH UNL 1 -5.231 -11.174 10.855 1.00 0.00 H HETATM 787 HAI UNL 1 -6.980 -9.885 9.467 1.00 0.00 H HETATM 788 HAJ UNL 1 -8.359 -10.493 3.616 1.00 0.00 H HETATM 789 HAK UNL 1 -9.797 -9.701 6.216 1.00 0.00 H HETATM 790 HAL UNL 1 -9.150 -8.501 5.089 1.00 0.00 H HETATM 791 HAM UNL 1 -10.722 -8.890 3.689 1.00 0.00 H HETATM 792 HAN UNL 1 -9.845 -11.895 5.862 1.00 0.00 H HETATM 793 HAO UNL 1 -9.022 -12.346 3.134 1.00 0.00 H HETATM 794 HAP UNL 1 -7.869 -12.821 6.695 1.00 0.00 H HETATM 795 HAQ UNL 1 -8.381 -14.197 4.532 1.00 0.00 H HETATM 796 HAR UNL 1 -3.331 -12.352 4.103 1.00 0.00 H HETATM 797 HAS UNL 1 -4.269 -10.370 2.391 1.00 0.00 H HETATM 798 HAT UNL 1 -2.559 -12.311 1.931 1.00 0.00 H HETATM 799 HAU UNL 1 -5.189 -12.004 0.861 1.00 0.00 H HETATM 800 HAV UNL 1 -3.955 -14.141 0.598 1.00 0.00 H HETATM 801 HAW UNL 1 -1.982 -14.259 2.439 1.00 0.00 H CONECT 1 2 420 CONECT 2 3 421 422 CONECT 3 4 418 423 CONECT 4 5 CONECT 5 6 414 424 CONECT 6 7 CONECT 7 8 406 412 CONECT 8 9 425 426 CONECT 9 10 CONECT 10 11 398 404 CONECT 11 12 427 428 CONECT 12 13 CONECT 13 14 390 396 CONECT 14 15 429 430 CONECT 15 16 CONECT 16 17 382 388 CONECT 17 18 431 432 CONECT 18 19 CONECT 19 20 374 380 CONECT 20 21 433 434 CONECT 21 22 CONECT 22 23 366 372 CONECT 23 24 435 436 CONECT 24 25 CONECT 25 26 358 364 CONECT 26 27 437 438 CONECT 27 28 CONECT 28 29 350 356 CONECT 29 30 439 440 CONECT 30 31 CONECT 31 32 342 348 CONECT 32 33 441 442 CONECT 33 34 CONECT 34 35 334 340 CONECT 35 36 443 444 CONECT 36 37 CONECT 37 38 326 332 CONECT 38 39 445 446 CONECT 39 40 CONECT 40 41 318 324 CONECT 41 42 447 448 CONECT 42 43 CONECT 43 44 310 316 CONECT 44 45 449 450 CONECT 45 46 CONECT 46 47 302 308 CONECT 47 48 451 452 CONECT 48 49 CONECT 49 50 294 300 CONECT 50 51 453 454 CONECT 51 52 CONECT 52 53 286 292 CONECT 53 54 455 456 CONECT 54 55 CONECT 55 56 278 284 CONECT 56 57 457 458 CONECT 57 58 CONECT 58 59 270 276 CONECT 59 60 459 460 CONECT 60 61 CONECT 61 62 262 268 CONECT 62 63 461 462 CONECT 63 64 CONECT 64 65 254 260 CONECT 65 66 463 464 CONECT 66 67 CONECT 67 68 246 252 CONECT 68 69 465 466 CONECT 69 70 CONECT 70 71 238 244 CONECT 71 72 467 468 CONECT 72 73 CONECT 73 74 230 236 CONECT 74 75 469 470 CONECT 75 76 CONECT 76 77 222 228 CONECT 77 78 471 472 CONECT 78 79 CONECT 79 80 214 220 CONECT 80 81 473 474 CONECT 81 82 CONECT 82 83 206 212 CONECT 83 84 475 476 CONECT 84 85 CONECT 85 86 198 204 CONECT 86 87 477 478 CONECT 87 88 CONECT 88 89 190 196 CONECT 89 90 479 480 CONECT 90 91 CONECT 91 92 182 188 CONECT 92 93 481 482 CONECT 93 94 CONECT 94 95 174 180 CONECT 95 96 483 484 CONECT 96 97 CONECT 97 98 166 172 CONECT 98 99 485 486 CONECT 99 100 CONECT 100 101 158 164 CONECT 101 102 487 488 CONECT 102 103 CONECT 103 104 150 156 CONECT 104 105 489 490 CONECT 105 106 CONECT 106 107 142 148 CONECT 107 108 491 492 CONECT 108 109 CONECT 109 110 134 140 CONECT 110 111 493 494 CONECT 111 112 CONECT 112 113 126 132 CONECT 113 114 495 496 CONECT 114 115 CONECT 115 116 118 124 CONECT 116 117 497 498 CONECT 117 499 CONECT 118 119 CONECT 119 120 122 500 CONECT 120 121 501 502 CONECT 121 503 CONECT 122 123 124 504 CONECT 123 505 CONECT 124 125 506 CONECT 125 507 CONECT 126 127 CONECT 127 128 130 508 CONECT 128 129 509 510 CONECT 129 511 CONECT 130 131 132 512 CONECT 131 513 CONECT 132 133 514 CONECT 133 515 CONECT 134 135 CONECT 135 136 138 516 CONECT 136 137 517 518 CONECT 137 519 CONECT 138 139 140 520 CONECT 139 521 CONECT 140 141 522 CONECT 141 523 CONECT 142 143 CONECT 143 144 146 524 CONECT 144 145 525 526 CONECT 145 527 CONECT 146 147 148 528 CONECT 147 529 CONECT 148 149 530 CONECT 149 531 CONECT 150 151 CONECT 151 152 154 532 CONECT 152 153 533 534 CONECT 153 535 CONECT 154 155 156 536 CONECT 155 537 CONECT 156 157 538 CONECT 157 539 CONECT 158 159 CONECT 159 160 162 540 CONECT 160 161 541 542 CONECT 161 543 CONECT 162 163 164 544 CONECT 163 545 CONECT 164 165 546 CONECT 165 547 CONECT 166 167 CONECT 167 168 170 548 CONECT 168 169 549 550 CONECT 169 551 CONECT 170 171 172 552 CONECT 171 553 CONECT 172 173 554 CONECT 173 555 CONECT 174 175 CONECT 175 176 178 556 CONECT 176 177 557 558 CONECT 177 559 CONECT 178 179 180 560 CONECT 179 561 CONECT 180 181 562 CONECT 181 563 CONECT 182 183 CONECT 183 184 186 564 CONECT 184 185 565 566 CONECT 185 567 CONECT 186 187 188 568 CONECT 187 569 CONECT 188 189 570 CONECT 189 571 CONECT 190 191 CONECT 191 192 194 572 CONECT 192 193 573 574 CONECT 193 575 CONECT 194 195 196 576 CONECT 195 577 CONECT 196 197 578 CONECT 197 579 CONECT 198 199 CONECT 199 200 202 580 CONECT 200 201 581 582 CONECT 201 583 CONECT 202 203 204 584 CONECT 203 585 CONECT 204 205 586 CONECT 205 587 CONECT 206 207 CONECT 207 208 210 588 CONECT 208 209 589 590 CONECT 209 591 CONECT 210 211 212 592 CONECT 211 593 CONECT 212 213 594 CONECT 213 595 CONECT 214 215 CONECT 215 216 218 596 CONECT 216 217 597 598 CONECT 217 599 CONECT 218 219 220 600 CONECT 219 601 CONECT 220 221 602 CONECT 221 603 CONECT 222 223 CONECT 223 224 226 604 CONECT 224 225 605 606 CONECT 225 607 CONECT 226 227 228 608 CONECT 227 609 CONECT 228 229 610 CONECT 229 611 CONECT 230 231 CONECT 231 232 234 612 CONECT 232 233 613 614 CONECT 233 615 CONECT 234 235 236 616 CONECT 235 617 CONECT 236 237 618 CONECT 237 619 CONECT 238 239 CONECT 239 240 242 620 CONECT 240 241 621 622 CONECT 241 623 CONECT 242 243 244 624 CONECT 243 625 CONECT 244 245 626 CONECT 245 627 CONECT 246 247 CONECT 247 248 250 628 CONECT 248 249 629 630 CONECT 249 631 CONECT 250 251 252 632 CONECT 251 633 CONECT 252 253 634 CONECT 253 635 CONECT 254 255 CONECT 255 256 258 636 CONECT 256 257 637 638 CONECT 257 639 CONECT 258 259 260 640 CONECT 259 641 CONECT 260 261 642 CONECT 261 643 CONECT 262 263 CONECT 263 264 266 644 CONECT 264 265 645 646 CONECT 265 647 CONECT 266 267 268 648 CONECT 267 649 CONECT 268 269 650 CONECT 269 651 CONECT 270 271 CONECT 271 272 274 652 CONECT 272 273 653 654 CONECT 273 655 CONECT 274 275 276 656 CONECT 275 657 CONECT 276 277 658 CONECT 277 659 CONECT 278 279 CONECT 279 280 282 660 CONECT 280 281 661 662 CONECT 281 663 CONECT 282 283 284 664 CONECT 283 665 CONECT 284 285 666 CONECT 285 667 CONECT 286 287 CONECT 287 288 290 668 CONECT 288 289 669 670 CONECT 289 671 CONECT 290 291 292 672 CONECT 291 673 CONECT 292 293 674 CONECT 293 675 CONECT 294 295 CONECT 295 296 298 676 CONECT 296 297 677 678 CONECT 297 679 CONECT 298 299 300 680 CONECT 299 681 CONECT 300 301 682 CONECT 301 683 CONECT 302 303 CONECT 303 304 306 684 CONECT 304 305 685 686 CONECT 305 687 CONECT 306 307 308 688 CONECT 307 689 CONECT 308 309 690 CONECT 309 691 CONECT 310 311 CONECT 311 312 314 692 CONECT 312 313 693 694 CONECT 313 695 CONECT 314 315 316 696 CONECT 315 697 CONECT 316 317 698 CONECT 317 699 CONECT 318 319 CONECT 319 320 322 700 CONECT 320 321 701 702 CONECT 321 703 CONECT 322 323 324 704 CONECT 323 705 CONECT 324 325 706 CONECT 325 707 CONECT 326 327 CONECT 327 328 330 708 CONECT 328 329 709 710 CONECT 329 711 CONECT 330 331 332 712 CONECT 331 713 CONECT 332 333 714 CONECT 333 715 CONECT 334 335 CONECT 335 336 338 716 CONECT 336 337 717 718 CONECT 337 719 CONECT 338 339 340 720 CONECT 339 721 CONECT 340 341 722 CONECT 341 723 CONECT 342 343 CONECT 343 344 346 724 CONECT 344 345 725 726 CONECT 345 727 CONECT 346 347 348 728 CONECT 347 729 CONECT 348 349 730 CONECT 349 731 CONECT 350 351 CONECT 351 352 354 732 CONECT 352 353 733 734 CONECT 353 735 CONECT 354 355 356 736 CONECT 355 737 CONECT 356 357 738 CONECT 357 739 CONECT 358 359 CONECT 359 360 362 740 CONECT 360 361 741 742 CONECT 361 743 CONECT 362 363 364 744 CONECT 363 745 CONECT 364 365 746 CONECT 365 747 CONECT 366 367 CONECT 367 368 370 748 CONECT 368 369 749 750 CONECT 369 751 CONECT 370 371 372 752 CONECT 371 753 CONECT 372 373 754 CONECT 373 755 CONECT 374 375 CONECT 375 376 378 756 CONECT 376 377 757 758 CONECT 377 759 CONECT 378 379 380 760 CONECT 379 761 CONECT 380 381 762 CONECT 381 763 CONECT 382 383 CONECT 383 384 386 764 CONECT 384 385 765 766 CONECT 385 767 CONECT 386 387 388 768 CONECT 387 769 CONECT 388 389 770 CONECT 389 771 CONECT 390 391 CONECT 391 392 394 772 CONECT 392 393 773 774 CONECT 393 775 CONECT 394 395 396 776 CONECT 395 777 CONECT 396 397 778 CONECT 397 779 CONECT 398 399 CONECT 399 400 402 780 CONECT 400 401 781 782 CONECT 401 783 CONECT 402 403 404 784 CONECT 403 785 CONECT 404 405 786 CONECT 405 787 CONECT 406 407 CONECT 407 408 410 788 CONECT 408 409 789 790 CONECT 409 791 CONECT 410 411 412 792 CONECT 411 793 CONECT 412 413 794 CONECT 413 795 CONECT 414 415 416 796 CONECT 415 797 CONECT 416 417 418 798 CONECT 417 799 CONECT 418 419 800 CONECT 419 801 END SMILES for #<Metabolite:0x00007fdb72aa4d58>[H]C1(CO)OC(CO)(OCC2(OCC3(OCC4(OCC5(OCC6(OCC7(OCC8(OCC9(OCC%10(OCC%11(OCC%12(OCC%13(OCC%14(OCC%15(OCC%16(OCC%17(OCC%18(OCC%19(OCC%20(OCC%21(OCC%22(OCC%23(OCC%24(OCC%25(OCC%26(OCC%27(OCC%28(OCC%29(OCC%30(OCC%31(OCC%32(OCC%33(OCC%34(OCC%35(OCC%36(OCC%37(OC%38([H])OC([H])(CO)C([H])(O)C([H])(O)C%38([H])O)OC([H])(CO)C([H])(O)C%37([H])O)OC([H])(CO)C([H])(O)C%36([H])O)OC([H])(CO)C([H])(O)C%35([H])O)OC([H])(CO)C([H])(O)C%34([H])O)OC([H])(CO)C([H])(O)C%33([H])O)OC([H])(CO)C([H])(O)C%32([H])O)OC([H])(CO)C([H])(O)C%31([H])O)OC([H])(CO)C([H])(O)C%30([H])O)OC([H])(CO)C([H])(O)C%29([H])O)OC([H])(CO)C([H])(O)C%28([H])O)OC([H])(CO)C([H])(O)C%27([H])O)OC([H])(CO)C([H])(O)C%26([H])O)OC([H])(CO)C([H])(O)C%25([H])O)OC([H])(CO)C([H])(O)C%24([H])O)OC([H])(CO)C([H])(O)C%23([H])O)OC([H])(CO)C([H])(O)C%22([H])O)OC([H])(CO)C([H])(O)C%21([H])O)OC([H])(CO)C([H])(O)C%20([H])O)OC([H])(CO)C([H])(O)C%19([H])O)OC([H])(CO)C([H])(O)C%18([H])O)OC([H])(CO)C([H])(O)C%17([H])O)OC([H])(CO)C([H])(O)C%16([H])O)OC([H])(CO)C([H])(O)C%15([H])O)OC([H])(CO)C([H])(O)C%14([H])O)OC([H])(CO)C([H])(O)C%13([H])O)OC([H])(CO)C([H])(O)C%12([H])O)OC([H])(CO)C([H])(O)C%11([H])O)OC([H])(CO)C([H])(O)C%10([H])O)OC([H])(CO)C([H])(O)C9([H])O)OC([H])(CO)C([H])(O)C8([H])O)OC([H])(CO)C([H])(O)C7([H])O)OC([H])(CO)C([H])(O)C6([H])O)OC([H])(CO)C([H])(O)C5([H])O)OC([H])(CO)C([H])(O)C4([H])O)OC([H])(CO)C([H])(O)C3([H])O)OC([H])(CO)C([H])(O)C2([H])O)C([H])(O)C1([H])O INCHI for #<Metabolite:0x00007fdb72aa4d58>InChI=1S/C228H382O191/c229-1-76-114(268)152(306)153(307)191(381-76)419-228(190(344)151(305)113(38-266)418-228)75-380-227(189(343)150(304)112(37-265)417-227)74-379-226(188(342)149(303)111(36-264)416-226)73-378-225(187(341)148(302)110(35-263)415-225)72-377-224(186(340)147(301)109(34-262)414-224)71-376-223(185(339)146(300)108(33-261)413-223)70-375-222(184(338)145(299)107(32-260)412-222)69-374-221(183(337)144(298)106(31-259)411-221)68-373-220(182(336)143(297)105(30-258)410-220)67-372-219(181(335)142(296)104(29-257)409-219)66-371-218(180(334)141(295)103(28-256)408-218)65-370-217(179(333)140(294)102(27-255)407-217)64-369-216(178(332)139(293)101(26-254)406-216)63-368-215(177(331)138(292)100(25-253)405-215)62-367-214(176(330)137(291)99(24-252)404-214)61-366-213(175(329)136(290)98(23-251)403-213)60-365-212(174(328)135(289)97(22-250)402-212)59-364-211(173(327)134(288)96(21-249)401-211)58-363-210(172(326)133(287)95(20-248)400-210)57-362-209(171(325)132(286)94(19-247)399-209)56-361-208(170(324)131(285)93(18-246)398-208)55-360-207(169(323)130(284)92(17-245)397-207)54-359-206(168(322)129(283)91(16-244)396-206)53-358-205(167(321)128(282)90(15-243)395-205)52-357-204(166(320)127(281)89(14-242)394-204)51-356-203(165(319)126(280)88(13-241)393-203)50-355-202(164(318)125(279)87(12-240)392-202)49-354-201(163(317)124(278)86(11-239)391-201)48-353-200(162(316)123(277)85(10-238)390-200)47-352-199(161(315)122(276)84(9-237)389-199)46-351-198(160(314)121(275)83(8-236)388-198)45-350-197(159(313)120(274)82(7-235)387-197)44-349-196(158(312)119(273)81(6-234)386-196)43-348-195(157(311)118(272)80(5-233)385-195)42-347-194(156(310)117(271)79(4-232)384-194)41-346-193(155(309)116(270)78(3-231)383-193)40-345-192(39-267)154(308)115(269)77(2-230)382-192/h76-191,229-344H,1-75H2 3D Structure for #<Metabolite:0x00007fdb72aa4d58> | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C228H382O191 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 6179.373 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 6176.01785472 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 9005-80-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1(CO)OC(CO)(OCC2(OCC3(OCC4(OCC5(OCC6(OCC7(OCC8(OCC9(OCC%10(OCC%11(OCC%12(OCC%13(OCC%14(OCC%15(OCC%16(OCC%17(OCC%18(OCC%19(OCC%20(OCC%21(OCC%22(OCC%23(OCC%24(OCC%25(OCC%26(OCC%27(OCC%28(OCC%29(OCC%30(OCC%31(OCC%32(OCC%33(OCC%34(OCC%35(OCC%36(OCC%37(OC%38([H])OC([H])(CO)C([H])(O)C([H])(O)C%38([H])O)OC([H])(CO)C([H])(O)C%37([H])O)OC([H])(CO)C([H])(O)C%36([H])O)OC([H])(CO)C([H])(O)C%35([H])O)OC([H])(CO)C([H])(O)C%34([H])O)OC([H])(CO)C([H])(O)C%33([H])O)OC([H])(CO)C([H])(O)C%32([H])O)OC([H])(CO)C([H])(O)C%31([H])O)OC([H])(CO)C([H])(O)C%30([H])O)OC([H])(CO)C([H])(O)C%29([H])O)OC([H])(CO)C([H])(O)C%28([H])O)OC([H])(CO)C([H])(O)C%27([H])O)OC([H])(CO)C([H])(O)C%26([H])O)OC([H])(CO)C([H])(O)C%25([H])O)OC([H])(CO)C([H])(O)C%24([H])O)OC([H])(CO)C([H])(O)C%23([H])O)OC([H])(CO)C([H])(O)C%22([H])O)OC([H])(CO)C([H])(O)C%21([H])O)OC([H])(CO)C([H])(O)C%20([H])O)OC([H])(CO)C([H])(O)C%19([H])O)OC([H])(CO)C([H])(O)C%18([H])O)OC([H])(CO)C([H])(O)C%17([H])O)OC([H])(CO)C([H])(O)C%16([H])O)OC([H])(CO)C([H])(O)C%15([H])O)OC([H])(CO)C([H])(O)C%14([H])O)OC([H])(CO)C([H])(O)C%13([H])O)OC([H])(CO)C([H])(O)C%12([H])O)OC([H])(CO)C([H])(O)C%11([H])O)OC([H])(CO)C([H])(O)C%10([H])O)OC([H])(CO)C([H])(O)C9([H])O)OC([H])(CO)C([H])(O)C8([H])O)OC([H])(CO)C([H])(O)C7([H])O)OC([H])(CO)C([H])(O)C6([H])O)OC([H])(CO)C([H])(O)C5([H])O)OC([H])(CO)C([H])(O)C4([H])O)OC([H])(CO)C([H])(O)C3([H])O)OC([H])(CO)C([H])(O)C2([H])O)C([H])(O)C1([H])O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C228H382O191/c229-1-76-114(268)152(306)153(307)191(381-76)419-228(190(344)151(305)113(38-266)418-228)75-380-227(189(343)150(304)112(37-265)417-227)74-379-226(188(342)149(303)111(36-264)416-226)73-378-225(187(341)148(302)110(35-263)415-225)72-377-224(186(340)147(301)109(34-262)414-224)71-376-223(185(339)146(300)108(33-261)413-223)70-375-222(184(338)145(299)107(32-260)412-222)69-374-221(183(337)144(298)106(31-259)411-221)68-373-220(182(336)143(297)105(30-258)410-220)67-372-219(181(335)142(296)104(29-257)409-219)66-371-218(180(334)141(295)103(28-256)408-218)65-370-217(179(333)140(294)102(27-255)407-217)64-369-216(178(332)139(293)101(26-254)406-216)63-368-215(177(331)138(292)100(25-253)405-215)62-367-214(176(330)137(291)99(24-252)404-214)61-366-213(175(329)136(290)98(23-251)403-213)60-365-212(174(328)135(289)97(22-250)402-212)59-364-211(173(327)134(288)96(21-249)401-211)58-363-210(172(326)133(287)95(20-248)400-210)57-362-209(171(325)132(286)94(19-247)399-209)56-361-208(170(324)131(285)93(18-246)398-208)55-360-207(169(323)130(284)92(17-245)397-207)54-359-206(168(322)129(283)91(16-244)396-206)53-358-205(167(321)128(282)90(15-243)395-205)52-357-204(166(320)127(281)89(14-242)394-204)51-356-203(165(319)126(280)88(13-241)393-203)50-355-202(164(318)125(279)87(12-240)392-202)49-354-201(163(317)124(278)86(11-239)391-201)48-353-200(162(316)123(277)85(10-238)390-200)47-352-199(161(315)122(276)84(9-237)389-199)46-351-198(160(314)121(275)83(8-236)388-198)45-350-197(159(313)120(274)82(7-235)387-197)44-349-196(158(312)119(273)81(6-234)386-196)43-348-195(157(311)118(272)80(5-233)385-195)42-347-194(156(310)117(271)79(4-232)384-194)41-346-193(155(309)116(270)78(3-231)383-193)40-345-192(39-267)154(308)115(269)77(2-230)382-192/h76-191,229-344H,1-75H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JYJIGFIDKWBXDU-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0014776 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00011273 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 11677374 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C03323 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Inulin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 24763 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 15443 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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