Showing NP-Card for Deoxypalytoxin (NP0006363)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:23:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:54:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006363 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Deoxypalytoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-11-{[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]Octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-8,9,10,17,18,19-hexahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]Octan-7-yl]methyl}-1,2,3,4,5-pentahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidic acid belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Deoxypalytoxin is found in Microcystis sp. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-11-{[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]Octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-8,9,10,17,18,19-hexahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]Octan-7-yl]methyl}-1,2,3,4,5-pentahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidic acid (PMID: 16678305) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006363 (Deoxypalytoxin)Mrv1652307012119043D 408417 0 0 0 0 999 V2000 -2.3444 -0.1414 -4.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 -1.0453 -3.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -1.0228 -2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -1.7235 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -2.7357 -1.2535 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2884 -2.3920 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7098 -1.1502 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -2.6709 1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5383 -4.1020 1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -2.2537 2.3801 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3492 -2.8407 3.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -0.7552 2.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1995 -0.2315 2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.8982 2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 -0.2722 3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -1.0883 3.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 -2.5262 2.9712 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9056 -3.4404 4.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2831 -3.6466 4.4699 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0217 -4.1546 3.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1034 -4.8418 4.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6239 -5.9354 3.1745 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6046 -7.0066 2.8539 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4929 -6.5204 2.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4366 -8.0901 3.8482 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7753 -8.3836 4.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6796 -7.8729 5.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2505 -7.4934 5.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9216 -7.3381 6.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -7.1410 6.7144 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2522 -5.6497 6.7995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9108 -5.5754 7.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 -5.0596 7.8312 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4606 -5.1752 7.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -3.6559 8.3218 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8459 -3.3717 9.3429 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8607 -2.1849 10.1336 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0309 -2.2505 11.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 -0.8077 9.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 0.0158 9.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8831 1.3845 9.2181 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3591 2.1543 10.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6237 1.9450 8.0656 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4346 3.3812 8.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 1.6552 6.6986 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7595 2.2830 5.5561 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0114 1.8963 4.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8389 3.6736 5.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 4.2855 4.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1404 5.7533 4.4040 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0712 6.6045 5.0332 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4987 7.9504 4.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1199 6.4836 6.5466 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1021 7.2761 7.3035 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7118 6.8380 6.9929 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6785 7.5797 7.8606 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2819 7.0338 7.4697 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2777 7.7047 8.3588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1424 7.2769 8.1426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5735 7.6112 6.7462 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4643 9.0868 6.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7491 9.6976 6.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8348 9.6819 7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 8.8875 4.8035 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8646 7.4014 5.0164 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9807 6.5798 4.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 7.2528 6.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 7.0707 4.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1382 6.1822 3.5587 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6419 4.7965 3.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2401 4.0250 4.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 4.0698 2.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8176 4.7120 1.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0690 3.8787 0.1694 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1398 4.5875 -1.1579 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1881 4.7835 -1.7829 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9227 3.4846 -2.1466 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0611 2.8507 -3.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 3.8846 -2.9065 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7792 2.8693 -3.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 4.5820 -1.9907 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0825 5.2940 -2.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 3.4640 -1.3507 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6689 2.9337 -2.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 4.2524 -0.4787 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4099 5.4425 -1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 3.4918 0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8525 2.2375 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9537 1.3707 0.4556 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6680 0.2462 1.3855 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4789 -0.6165 1.0239 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4171 -1.5694 2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 -1.3719 -0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7578 -0.4979 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 -2.4678 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 -3.6042 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -2.4265 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 -3.3032 -2.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7336 -2.5093 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 -4.5493 -1.4471 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3328 -5.1673 -2.2510 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7521 -5.4601 -3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -6.4321 -1.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8311 -7.4252 -1.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -6.8279 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -5.9645 -2.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -8.1427 -2.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -8.5135 -2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 -9.0122 -3.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -9.3736 -4.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -9.8475 -5.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 -9.2356 -3.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2639 -9.6131 -3.8667 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8488 -8.9114 -5.0419 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9839 -7.4212 -4.8766 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8149 -7.1203 -3.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2015 2.1129 0.9126 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0614 2.6681 2.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5674 3.1632 -0.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6561 2.8055 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.4442 -0.9877 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4195 4.6241 -1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 6.7962 5.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2398 3.7052 3.7564 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0384 4.7810 3.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9982 2.8873 4.7914 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1240 2.3469 4.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1546 1.7544 5.3478 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1787 0.7451 4.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 -7.9562 6.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9020 -8.1514 4.5927 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1033 -9.1529 4.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -8.5538 4.4510 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5915 -8.7234 3.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0676 -3.7318 4.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3465 -4.1324 4.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4456 -2.9479 5.5023 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2148 -1.8118 5.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9898 -2.6251 5.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3516 -2.3900 6.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -1.9776 -4.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8843 -1.8325 -5.8359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0011 -2.9096 -6.3870 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3021 -2.7378 -5.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 -3.1841 -7.8538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4918 -3.2739 -8.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -2.2274 -8.7517 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0024 -0.9410 -8.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 -2.5705 -10.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1162 -2.4873 -10.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -3.9136 -10.6106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3225 -4.1750 -10.4524 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7394 -4.0196 -9.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 -4.5776 -8.9000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7145 -3.9555 -7.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 -2.8880 -7.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 -2.2357 -9.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3799 -1.7815 -9.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4001 -0.9367 -9.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6490 -1.2149 -8.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 0.0476 -8.2565 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4037 1.3595 -8.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6920 1.1709 -7.3372 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1275 2.2772 -6.4502 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9283 2.8434 -5.6885 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1345 3.3641 -6.9039 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5701 2.3406 -7.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2879 3.9376 -7.7095 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3679 5.4433 -7.5760 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1448 6.1343 -8.0735 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1913 7.6478 -7.9263 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0334 8.1936 -8.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 8.7409 -7.3986 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3685 9.8422 -7.8054 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4366 9.2789 -8.7667 N 0 0 1 0 0 0 0 0 0 0 0 0 5.3122 9.1673 -6.3603 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3291 8.0560 -6.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8762 7.0376 -5.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 3.3889 -7.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -4.9607 -10.1354 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9654 -5.4837 -9.8729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -6.1320 -10.7431 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5434 -6.5658 -11.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -5.5972 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1 6 185408 1 0 M END 3D SDF for NP0006363 (Deoxypalytoxin)Mrv1652307012119043D 408417 0 0 0 0 999 V2000 -2.3444 -0.1414 -4.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 -1.0453 -3.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -1.0228 -2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -1.7235 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -2.7357 -1.2535 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2884 -2.3920 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7098 -1.1502 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -2.6709 1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5383 -4.1020 1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -2.2537 2.3801 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3492 -2.8407 3.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -0.7552 2.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1995 -0.2315 2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.8982 2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 -0.2722 3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -1.0883 3.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 -2.5262 2.9712 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9056 -3.4404 4.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2831 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[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]6([H])O[C@@]7([H])C([H])([H])[C@]([H])(O[C@]7([H])C([H])([H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]7([H])O[H])C6([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C129H223N3O53/c1-63(31-35-81(142)108(157)103(152)69(7)49-94-112(161)118(167)111(160)92(180-94)38-37-76(137)82(143)52-73-51-74-54-93(177-73)90(176-74)40-39-89-85(146)53-75(62-130)178-89)25-22-29-78(139)105(154)77(138)27-18-12-9-13-20-30-91-110(159)117(166)113(162)97(179-91)56-84(145)83(144)55-95-107(156)87(148)58-96(181-95)106(155)80(141)36-34-70(134)33-32-66(4)88(149)61-129(175)125(173)123(172)115(164)99(183-129)50-71(135)26-17-11-10-14-21-42-128-60-65(3)59-127(8,185-128)100(184-128)46-64(2)24-16-15-19-28-79(140)109(158)116(165)120(169)122(171)124-121(170)119(168)114(163)98(182-124)57-86(147)102(151)67(5)47-72(136)48-68(6)104(153)126(174)132-44-41-101(150)131-43-23-45-133/h9,12-13,18,22,25,32-33,37-38,41,44,47,64-66,68-100,102-125,133-149,151-173,175H,1,10-11,14-17,19-21,23-24,26-31,34-36,39-40,42-43,45-46,48-62,130H2,2-8H3,(H,131,150)(H,132,174)/b13-9-,18-12+,25-22-,33-32+,38-37-,44-41+,67-47+/t64-,65-,66-,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91-,92+,93-,94+,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110-,111+,112-,113+,114-,115-,116-,117+,118-,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1 > <INCHI_KEY> GNUXTROKUYRQMR-DJTXWYTBSA-N > <FORMULA> C129H223N3O53 > <MOLECULAR_WEIGHT> 2664.171 > <EXACT_MASS> 2662.484679053 > <JCHEM_ACCEPTOR_COUNT> 54 > <JCHEM_ATOM_COUNT> 408 > <JCHEM_AVERAGE_POLARIZABILITY> 282.0445028999612 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 44 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-8,9,10,17,18,19-hexahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide > <JCHEM_LOGP> -10.936797814293778 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.274622489114321 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.926485506301233 > <JCHEM_PKA_STRONGEST_BASIC> 9.171414532048834 > <JCHEM_POLAR_SURFACE_AREA> 1005.9500000000005 > <JCHEM_REFRACTIVITY> 666.230500000001 > <JCHEM_ROTATABLE_BOND_COUNT> 80 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-8,9,10,17,18,19-hexahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006363 (Deoxypalytoxin)RDKit 3D 408417 0 0 0 0 0 0 0 0999 V2000 -2.3444 -0.1414 -4.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 -1.0453 -3.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -1.0228 -2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -1.7235 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -2.7357 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -2.3920 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7098 -1.1502 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -2.6709 1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5383 -4.1020 1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -2.2537 2.3801 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3492 -2.8407 3.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -0.7552 2.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 -0.2315 2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.8982 2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 -0.2722 3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -1.0883 3.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 -2.5262 2.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9056 -3.4404 4.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2831 -3.6466 4.4699 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0217 -4.1546 3.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1034 -4.8418 4.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6239 -5.9354 3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6046 -7.0066 2.8539 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4929 -6.5204 2.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4366 -8.0901 3.8482 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7753 -8.3836 4.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6796 -7.8729 5.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 -7.4934 5.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9216 -7.3381 6.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -7.1410 6.7144 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2522 -5.6497 6.7995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9108 -5.5754 7.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 -5.0596 7.8312 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4606 -5.1752 7.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -3.6559 8.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 -3.3717 9.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8607 -2.1849 10.1336 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0309 -2.2505 11.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 -0.8077 9.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 0.0158 9.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8831 1.3845 9.2181 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3591 2.1543 10.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6237 1.9450 8.0656 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4346 3.3812 8.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 1.6552 6.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7595 2.2830 5.5561 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0114 1.8963 4.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8389 3.6736 5.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 4.2855 4.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1404 5.7533 4.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 6.6045 5.0332 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4987 7.9504 4.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1199 6.4836 6.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 7.2761 7.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 6.8380 6.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 7.5797 7.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 7.0338 7.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 7.7047 8.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 7.2769 8.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 7.6112 6.7462 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4643 9.0868 6.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 9.6976 6.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8348 9.6819 7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 8.8875 4.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 7.4014 5.0164 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9807 6.5798 4.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 7.2528 6.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 7.0707 4.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1382 6.1822 3.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 4.7965 3.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2401 4.0250 4.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 4.0698 2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 4.7120 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 3.8787 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 4.5875 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 4.7835 -1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 3.4846 -2.1466 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0611 2.8507 -3.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 3.8846 -2.9065 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7792 2.8693 -3.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 4.5820 -1.9907 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0825 5.2940 -2.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 3.4640 -1.3507 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6689 2.9337 -2.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 4.2524 -0.4787 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4099 5.4425 -1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 3.4918 0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8525 2.2375 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9537 1.3707 0.4556 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6680 0.2462 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 -0.6165 1.0239 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4171 -1.5694 2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 -1.3719 -0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7578 -0.4979 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 -2.4678 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 -3.6042 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -2.4265 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 -3.3032 -2.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7336 -2.5093 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 -4.5493 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -5.1673 -2.2510 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7521 -5.4601 -3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -6.4321 -1.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8311 -7.4252 -1.5067 O 0 0 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93304 1 1 94305 1 0 96306 1 0 96307 1 0 96308 1 0 97309 1 0 98310 1 6 99311 1 0 100312 1 0 100313 1 0 101314 1 6 102315 1 0 102316 1 0 102317 1 0 103318 1 1 104319 1 0 107320 1 0 108321 1 0 109322 1 0 112323 1 0 113324 1 0 113325 1 0 114326 1 0 114327 1 0 115328 1 0 115329 1 0 116330 1 0 117331 1 1 118332 1 0 119333 1 1 120334 1 0 121335 1 6 122336 1 0 124337 1 6 125338 1 0 126339 1 1 127340 1 0 128341 1 1 129342 1 0 130343 1 0 130344 1 0 131345 1 6 132346 1 0 133347 1 1 134348 1 0 135349 1 6 136350 1 0 137351 1 1 138352 1 0 139353 1 6 140354 1 0 141355 1 0 141356 1 0 142357 1 0 142358 1 0 143359 1 1 144360 1 0 145361 1 1 146362 1 0 147363 1 1 148364 1 0 149365 1 6 150366 1 0 150367 1 0 150368 1 0 151369 1 0 151370 1 0 152371 1 6 154372 1 1 155373 1 0 156374 1 0 157375 1 6 158376 1 0 159377 1 6 160378 1 0 161379 1 0 161380 1 0 162381 1 6 163382 1 0 163383 1 0 164384 1 1 165385 1 0 165386 1 0 166387 1 1 168388 1 6 169389 1 0 169390 1 0 170391 1 0 170392 1 0 171393 1 6 173394 1 1 174395 1 0 174396 1 0 175397 1 0 175398 1 0 176399 1 0 176400 1 0 177401 1 1 178402 1 0 180403 1 6 181404 1 0 182405 1 1 183406 1 0 184407 1 6 185408 1 0 M END PDB for NP0006363 (Deoxypalytoxin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -2.344 -0.141 -4.439 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.750 -1.045 -3.636 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.183 -1.023 -2.276 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.810 -1.724 -1.241 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.795 -2.736 -1.254 0.00 0.00 C+0 HETATM 6 C UNK 0 0.288 -2.392 -0.142 0.00 0.00 C+0 HETATM 7 O UNK 0 0.710 -1.150 -0.411 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.451 -2.671 1.151 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.538 -4.102 1.151 0.00 0.00 O+0 HETATM 10 C UNK 0 0.260 -2.254 2.380 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.349 -2.841 3.501 0.00 0.00 O+0 HETATM 12 C UNK 0 0.155 -0.755 2.621 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.200 -0.232 2.810 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.335 -0.898 2.895 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.639 -0.272 3.070 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.715 -1.088 3.107 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.531 -2.526 2.971 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.906 -3.440 4.059 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.283 -3.647 4.470 0.00 0.00 C+0 HETATM 20 O UNK 0 -7.022 -4.155 3.384 0.00 0.00 O+0 HETATM 21 C UNK 0 -8.103 -4.842 4.015 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.624 -5.935 3.175 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.605 -7.007 2.854 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.493 -6.520 2.229 0.00 0.00 O+0 HETATM 25 C UNK 0 -7.437 -8.090 3.848 0.00 0.00 C+0 HETATM 26 O UNK 0 -8.775 -8.384 4.282 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.680 -7.873 5.075 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.250 -7.493 5.059 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.922 -7.338 6.412 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.626 -7.141 6.714 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.252 -5.650 6.800 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.911 -5.575 7.119 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.115 -5.060 7.831 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.461 -5.175 7.568 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.767 -3.656 8.322 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.846 -3.372 9.343 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.861 -2.185 10.134 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.031 -2.251 11.026 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.742 -0.808 9.700 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.810 0.016 9.597 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.883 1.385 9.218 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.359 2.154 10.506 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.624 1.945 8.066 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.435 3.381 8.253 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.042 1.655 6.699 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.760 2.283 5.556 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.011 1.896 4.399 0.00 0.00 O+0 HETATM 48 O UNK 0 -6.839 3.674 5.668 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.973 4.285 4.440 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.140 5.753 4.404 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.071 6.604 5.033 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.499 7.950 4.737 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.120 6.484 6.547 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.102 7.276 7.303 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.712 6.838 6.993 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.679 7.580 7.861 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.282 7.034 7.470 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.278 7.705 8.359 0.00 0.00 C+0 HETATM 59 C UNK 0 1.142 7.277 8.143 0.00 0.00 C+0 HETATM 60 C UNK 0 1.573 7.611 6.746 0.00 0.00 C+0 HETATM 61 C UNK 0 1.464 9.087 6.517 0.00 0.00 C+0 HETATM 62 C UNK 0 2.749 9.698 6.001 0.00 0.00 C+0 HETATM 63 C UNK 0 3.835 9.682 7.053 0.00 0.00 C+0 HETATM 64 C UNK 0 3.193 8.887 4.803 0.00 0.00 C+0 HETATM 65 C UNK 0 2.865 7.401 5.016 0.00 0.00 C+0 HETATM 66 C UNK 0 3.981 6.580 4.506 0.00 0.00 C+0 HETATM 67 O UNK 0 2.887 7.253 6.441 0.00 0.00 O+0 HETATM 68 C UNK 0 1.496 7.071 4.664 0.00 0.00 C+0 HETATM 69 C UNK 0 1.138 6.182 3.559 0.00 0.00 C+0 HETATM 70 C UNK 0 1.642 4.797 3.521 0.00 0.00 C+0 HETATM 71 C UNK 0 1.240 4.025 4.788 0.00 0.00 C+0 HETATM 72 C UNK 0 0.775 4.070 2.452 0.00 0.00 C+0 HETATM 73 C UNK 0 0.818 4.712 1.122 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.069 3.879 0.169 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.140 4.588 -1.158 0.00 0.00 C+0 HETATM 76 C UNK 0 1.188 4.784 -1.783 0.00 0.00 C+0 HETATM 77 C UNK 0 1.923 3.485 -2.147 0.00 0.00 C+0 HETATM 78 O UNK 0 1.061 2.851 -3.067 0.00 0.00 O+0 HETATM 79 C UNK 0 3.168 3.885 -2.906 0.00 0.00 C+0 HETATM 80 O UNK 0 3.779 2.869 -3.600 0.00 0.00 O+0 HETATM 81 C UNK 0 4.124 4.582 -1.991 0.00 0.00 C+0 HETATM 82 O UNK 0 5.082 5.294 -2.744 0.00 0.00 O+0 HETATM 83 C UNK 0 5.067 3.464 -1.351 0.00 0.00 C+0 HETATM 84 O UNK 0 5.669 2.934 -2.505 0.00 0.00 O+0 HETATM 85 C UNK 0 5.979 4.252 -0.479 0.00 0.00 C+0 HETATM 86 O UNK 0 6.410 5.442 -1.060 0.00 0.00 O+0 HETATM 87 C UNK 0 7.191 3.492 0.004 0.00 0.00 C+0 HETATM 88 O UNK 0 6.853 2.237 0.429 0.00 0.00 O+0 HETATM 89 C UNK 0 7.954 1.371 0.456 0.00 0.00 C+0 HETATM 90 C UNK 0 7.668 0.246 1.385 0.00 0.00 C+0 HETATM 91 C UNK 0 6.479 -0.617 1.024 0.00 0.00 C+0 HETATM 92 O UNK 0 6.417 -1.569 2.078 0.00 0.00 O+0 HETATM 93 C UNK 0 6.716 -1.372 -0.240 0.00 0.00 C+0 HETATM 94 O UNK 0 6.758 -0.498 -1.312 0.00 0.00 O+0 HETATM 95 C UNK 0 5.704 -2.468 -0.511 0.00 0.00 C+0 HETATM 96 C UNK 0 5.572 -3.604 0.427 0.00 0.00 C+0 HETATM 97 C UNK 0 4.945 -2.426 -1.588 0.00 0.00 C+0 HETATM 98 C UNK 0 3.911 -3.303 -2.100 0.00 0.00 C+0 HETATM 99 O UNK 0 2.734 -2.509 -2.247 0.00 0.00 O+0 HETATM 100 C UNK 0 3.529 -4.549 -1.447 0.00 0.00 C+0 HETATM 101 C UNK 0 2.333 -5.167 -2.251 0.00 0.00 C+0 HETATM 102 C UNK 0 2.752 -5.460 -3.668 0.00 0.00 C+0 HETATM 103 C UNK 0 1.889 -6.432 -1.565 0.00 0.00 C+0 HETATM 104 O UNK 0 2.831 -7.425 -1.507 0.00 0.00 O+0 HETATM 105 C UNK 0 0.556 -6.828 -2.047 0.00 0.00 C+0 HETATM 106 O UNK 0 -0.384 -5.965 -2.158 0.00 0.00 O+0 HETATM 107 N UNK 0 0.199 -8.143 -2.410 0.00 0.00 N+0 HETATM 108 C UNK 0 -1.088 -8.514 -2.837 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.448 -9.012 -3.974 0.00 0.00 C+0 HETATM 110 C UNK 0 -2.817 -9.374 -4.347 0.00 0.00 C+0 HETATM 111 O UNK 0 -3.020 -9.848 -5.511 0.00 0.00 O+0 HETATM 112 N UNK 0 -3.934 -9.236 -3.498 0.00 0.00 N+0 HETATM 113 C UNK 0 -5.264 -9.613 -3.867 0.00 0.00 C+0 HETATM 114 C UNK 0 -5.849 -8.911 -5.042 0.00 0.00 C+0 HETATM 115 C UNK 0 -5.984 -7.421 -4.877 0.00 0.00 C+0 HETATM 116 O UNK 0 -6.815 -7.120 -3.786 0.00 0.00 O+0 HETATM 117 C UNK 0 9.201 2.113 0.913 0.00 0.00 C+0 HETATM 118 O UNK 0 9.061 2.668 2.179 0.00 0.00 O+0 HETATM 119 C UNK 0 9.567 3.163 -0.141 0.00 0.00 C+0 HETATM 120 O UNK 0 10.656 2.805 -0.903 0.00 0.00 O+0 HETATM 121 C UNK 0 8.318 3.444 -0.988 0.00 0.00 C+0 HETATM 122 O UNK 0 8.419 4.624 -1.699 0.00 0.00 O+0 HETATM 123 O UNK 0 0.884 6.796 5.876 0.00 0.00 O+0 HETATM 124 C UNK 0 -8.240 3.705 3.756 0.00 0.00 C+0 HETATM 125 O UNK 0 -9.038 4.781 3.415 0.00 0.00 O+0 HETATM 126 C UNK 0 -8.998 2.887 4.791 0.00 0.00 C+0 HETATM 127 O UNK 0 -10.124 2.347 4.186 0.00 0.00 O+0 HETATM 128 C UNK 0 -8.155 1.754 5.348 0.00 0.00 C+0 HETATM 129 O UNK 0 -8.179 0.745 4.375 0.00 0.00 O+0 HETATM 130 C UNK 0 -2.591 -7.956 6.036 0.00 0.00 C+0 HETATM 131 C UNK 0 -2.902 -8.151 4.593 0.00 0.00 C+0 HETATM 132 O UNK 0 -2.103 -9.153 4.021 0.00 0.00 O+0 HETATM 133 C UNK 0 -4.354 -8.554 4.451 0.00 0.00 C+0 HETATM 134 O UNK 0 -4.591 -8.723 3.099 0.00 0.00 O+0 HETATM 135 C UNK 0 -9.068 -3.732 4.358 0.00 0.00 C+0 HETATM 136 O UNK 0 -10.347 -4.132 4.629 0.00 0.00 O+0 HETATM 137 C UNK 0 -8.446 -2.948 5.502 0.00 0.00 C+0 HETATM 138 O UNK 0 -9.215 -1.812 5.685 0.00 0.00 O+0 HETATM 139 C UNK 0 -6.990 -2.625 5.241 0.00 0.00 C+0 HETATM 140 O UNK 0 -6.352 -2.390 6.460 0.00 0.00 O+0 HETATM 141 C UNK 0 -0.839 -1.978 -4.276 0.00 0.00 C+0 HETATM 142 C UNK 0 -0.884 -1.833 -5.836 0.00 0.00 C+0 HETATM 143 C UNK 0 0.001 -2.910 -6.387 0.00 0.00 C+0 HETATM 144 O UNK 0 1.302 -2.738 -5.957 0.00 0.00 O+0 HETATM 145 C UNK 0 -0.139 -3.184 -7.854 0.00 0.00 C+0 HETATM 146 O UNK 0 -1.492 -3.274 -8.165 0.00 0.00 O+0 HETATM 147 C UNK 0 0.567 -2.227 -8.752 0.00 0.00 C+0 HETATM 148 O UNK 0 0.002 -0.941 -8.599 0.00 0.00 O+0 HETATM 149 C UNK 0 0.362 -2.571 -10.216 0.00 0.00 C+0 HETATM 150 C UNK 0 -1.116 -2.487 -10.564 0.00 0.00 C+0 HETATM 151 C UNK 0 0.863 -3.914 -10.611 0.00 0.00 C+0 HETATM 152 C UNK 0 2.322 -4.175 -10.452 0.00 0.00 C+0 HETATM 153 O UNK 0 2.739 -4.020 -9.175 0.00 0.00 O+0 HETATM 154 C UNK 0 3.964 -4.578 -8.900 0.00 0.00 C+0 HETATM 155 C UNK 0 4.715 -3.955 -7.820 0.00 0.00 C+0 HETATM 156 C UNK 0 5.462 -2.888 -7.969 0.00 0.00 C+0 HETATM 157 C UNK 0 5.594 -2.236 -9.264 0.00 0.00 C+0 HETATM 158 O UNK 0 4.380 -1.782 -9.778 0.00 0.00 O+0 HETATM 159 C UNK 0 6.400 -0.937 -9.068 0.00 0.00 C+0 HETATM 160 O UNK 0 7.649 -1.215 -8.581 0.00 0.00 O+0 HETATM 161 C UNK 0 5.631 0.048 -8.257 0.00 0.00 C+0 HETATM 162 C UNK 0 6.404 1.359 -8.049 0.00 0.00 C+0 HETATM 163 C UNK 0 7.692 1.171 -7.337 0.00 0.00 C+0 HETATM 164 C UNK 0 8.127 2.277 -6.450 0.00 0.00 C+0 HETATM 165 C UNK 0 6.928 2.843 -5.689 0.00 0.00 C+0 HETATM 166 C UNK 0 6.135 3.364 -6.904 0.00 0.00 C+0 HETATM 167 O UNK 0 5.570 2.341 -7.605 0.00 0.00 O+0 HETATM 168 C UNK 0 7.288 3.938 -7.710 0.00 0.00 C+0 HETATM 169 C UNK 0 7.368 5.443 -7.576 0.00 0.00 C+0 HETATM 170 C UNK 0 6.145 6.134 -8.073 0.00 0.00 C+0 HETATM 171 C UNK 0 6.191 7.648 -7.926 0.00 0.00 C+0 HETATM 172 O UNK 0 5.033 8.194 -8.438 0.00 0.00 O+0 HETATM 173 C UNK 0 4.308 8.741 -7.399 0.00 0.00 C+0 HETATM 174 C UNK 0 3.369 9.842 -7.805 0.00 0.00 C+0 HETATM 175 N UNK 0 2.437 9.279 -8.767 0.00 0.00 N+0 HETATM 176 C UNK 0 5.312 9.167 -6.360 0.00 0.00 C+0 HETATM 177 C UNK 0 6.329 8.056 -6.484 0.00 0.00 C+0 HETATM 178 O UNK 0 5.876 7.038 -5.614 0.00 0.00 O+0 HETATM 179 O UNK 0 8.450 3.389 -7.234 0.00 0.00 O+0 HETATM 180 C UNK 0 4.706 -4.961 -10.135 0.00 0.00 C+0 HETATM 181 O UNK 0 5.965 -5.484 -9.873 0.00 0.00 O+0 HETATM 182 C UNK 0 3.912 -6.132 -10.743 0.00 0.00 C+0 HETATM 183 O UNK 0 4.543 -6.566 -11.893 0.00 0.00 O+0 HETATM 184 C UNK 0 2.529 -5.597 -10.982 0.00 0.00 C+0 HETATM 185 O UNK 0 1.525 -6.440 -10.499 0.00 0.00 O+0 HETATM 186 H UNK 0 -2.113 -0.054 -5.457 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.120 0.549 -4.057 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.999 -0.246 -2.078 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.383 -1.455 -0.314 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.210 -2.826 -2.126 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.149 -3.739 -0.892 0.00 0.00 H+0 HETATM 192 H UNK 0 1.073 -3.145 -0.248 0.00 0.00 H+0 HETATM 193 H UNK 0 0.003 -0.537 -0.769 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.458 -2.251 1.101 0.00 0.00 H+0 HETATM 195 H UNK 0 0.386 -4.399 1.376 0.00 0.00 H+0 HETATM 196 H UNK 0 1.315 -2.538 2.375 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.006 -3.743 3.696 0.00 0.00 H+0 HETATM 198 H UNK 0 0.649 -0.249 1.757 0.00 0.00 H+0 HETATM 199 H UNK 0 0.840 -0.519 3.495 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.323 0.867 2.901 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.229 -1.974 2.910 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.769 0.795 3.166 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.702 -0.613 3.215 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.339 -2.817 2.129 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.630 -2.842 2.402 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.322 -3.113 4.970 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.395 -4.423 3.814 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.268 -4.582 5.162 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.750 -5.211 5.021 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.016 -5.476 2.227 0.00 0.00 H+0 HETATM 211 H UNK 0 -9.511 -6.373 3.687 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.152 -7.558 1.971 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.786 -5.950 1.464 0.00 0.00 H+0 HETATM 214 H UNK 0 -7.166 -9.045 3.314 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.367 -8.462 3.516 0.00 0.00 H+0 HETATM 216 H UNK 0 -7.266 -7.282 5.811 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.678 -8.914 5.605 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.097 -6.537 4.556 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.539 -7.450 7.824 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.354 -5.187 5.791 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.704 -6.266 7.822 0.00 0.00 H+0 HETATM 222 H UNK 0 -3.953 -5.696 8.773 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.877 -5.923 8.070 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.735 -2.930 7.506 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.793 -3.639 8.842 0.00 0.00 H+0 HETATM 226 H UNK 0 -4.725 -4.264 10.073 0.00 0.00 H+0 HETATM 227 H UNK 0 -5.862 -3.653 8.889 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.044 -2.316 10.958 0.00 0.00 H+0 HETATM 229 H UNK 0 -5.982 -1.394 11.496 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.798 -0.352 9.428 0.00 0.00 H+0 HETATM 231 H UNK 0 -6.758 -0.509 9.851 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.804 1.812 9.127 0.00 0.00 H+0 HETATM 233 H UNK 0 -7.375 1.784 10.674 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.621 1.849 11.272 0.00 0.00 H+0 HETATM 235 H UNK 0 -6.398 3.221 10.298 0.00 0.00 H+0 HETATM 236 H UNK 0 -7.686 1.761 8.125 0.00 0.00 H+0 HETATM 237 H UNK 0 -5.449 3.457 8.016 0.00 0.00 H+0 HETATM 238 H UNK 0 -4.958 1.811 6.706 0.00 0.00 H+0 HETATM 239 H UNK 0 -6.180 0.534 6.568 0.00 0.00 H+0 HETATM 240 H UNK 0 -6.575 1.514 3.713 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.137 3.969 3.787 0.00 0.00 H+0 HETATM 242 H UNK 0 -7.355 6.128 3.352 0.00 0.00 H+0 HETATM 243 H UNK 0 -8.139 5.991 4.917 0.00 0.00 H+0 HETATM 244 H UNK 0 -5.127 6.455 4.560 0.00 0.00 H+0 HETATM 245 H UNK 0 -7.402 7.953 4.381 0.00 0.00 H+0 HETATM 246 H UNK 0 -6.077 5.413 6.780 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.153 6.814 6.829 0.00 0.00 H+0 HETATM 248 H UNK 0 -5.233 8.349 6.958 0.00 0.00 H+0 HETATM 249 H UNK 0 -5.369 7.180 8.381 0.00 0.00 H+0 HETATM 250 H UNK 0 -3.607 5.763 7.239 0.00 0.00 H+0 HETATM 251 H UNK 0 -3.498 6.976 5.926 0.00 0.00 H+0 HETATM 252 H UNK 0 -2.742 8.636 7.582 0.00 0.00 H+0 HETATM 253 H UNK 0 -2.860 7.350 8.904 0.00 0.00 H+0 HETATM 254 H UNK 0 -1.277 5.935 7.603 0.00 0.00 H+0 HETATM 255 H UNK 0 -1.158 7.289 6.381 0.00 0.00 H+0 HETATM 256 H UNK 0 -0.558 7.442 9.415 0.00 0.00 H+0 HETATM 257 H UNK 0 -0.419 8.809 8.211 0.00 0.00 H+0 HETATM 258 H UNK 0 1.851 7.708 8.868 0.00 0.00 H+0 HETATM 259 H UNK 0 1.178 6.177 8.315 0.00 0.00 H+0 HETATM 260 H UNK 0 1.278 9.636 7.489 0.00 0.00 H+0 HETATM 261 H UNK 0 0.659 9.364 5.820 0.00 0.00 H+0 HETATM 262 H UNK 0 2.545 10.747 5.698 0.00 0.00 H+0 HETATM 263 H UNK 0 3.449 9.482 8.068 0.00 0.00 H+0 HETATM 264 H UNK 0 4.632 8.921 6.814 0.00 0.00 H+0 HETATM 265 H UNK 0 4.358 10.663 7.053 0.00 0.00 H+0 HETATM 266 H UNK 0 4.272 9.046 4.618 0.00 0.00 H+0 HETATM 267 H UNK 0 2.570 9.236 3.949 0.00 0.00 H+0 HETATM 268 H UNK 0 4.102 6.510 3.422 0.00 0.00 H+0 HETATM 269 H UNK 0 4.930 7.068 4.882 0.00 0.00 H+0 HETATM 270 H UNK 0 4.009 5.573 5.020 0.00 0.00 H+0 HETATM 271 H UNK 0 1.000 8.084 4.373 0.00 0.00 H+0 HETATM 272 H UNK 0 0.013 6.115 3.529 0.00 0.00 H+0 HETATM 273 H UNK 0 1.394 6.685 2.589 0.00 0.00 H+0 HETATM 274 H UNK 0 2.660 4.594 3.294 0.00 0.00 H+0 HETATM 275 H UNK 0 1.902 4.255 5.628 0.00 0.00 H+0 HETATM 276 H UNK 0 1.399 2.956 4.539 0.00 0.00 H+0 HETATM 277 H UNK 0 0.162 4.143 4.994 0.00 0.00 H+0 HETATM 278 H UNK 0 1.102 3.015 2.466 0.00 0.00 H+0 HETATM 279 H UNK 0 -0.260 4.091 2.886 0.00 0.00 H+0 HETATM 280 H UNK 0 1.831 4.663 0.720 0.00 0.00 H+0 HETATM 281 H UNK 0 0.373 5.726 1.187 0.00 0.00 H+0 HETATM 282 H UNK 0 0.341 2.862 0.029 0.00 0.00 H+0 HETATM 283 H UNK 0 -1.098 3.781 0.577 0.00 0.00 H+0 HETATM 284 H UNK 0 -0.788 3.997 -1.842 0.00 0.00 H+0 HETATM 285 H UNK 0 -0.608 5.590 -0.972 0.00 0.00 H+0 HETATM 286 H UNK 0 1.838 5.452 -1.216 0.00 0.00 H+0 HETATM 287 H UNK 0 1.020 5.296 -2.769 0.00 0.00 H+0 HETATM 288 H UNK 0 2.112 2.842 -1.313 0.00 0.00 H+0 HETATM 289 H UNK 0 1.264 3.228 -3.962 0.00 0.00 H+0 HETATM 290 H UNK 0 2.787 4.613 -3.691 0.00 0.00 H+0 HETATM 291 H UNK 0 3.832 3.033 -4.556 0.00 0.00 H+0 HETATM 292 H UNK 0 3.732 5.098 -1.141 0.00 0.00 H+0 HETATM 293 H UNK 0 4.911 6.260 -2.763 0.00 0.00 H+0 HETATM 294 H UNK 0 4.392 2.779 -0.846 0.00 0.00 H+0 HETATM 295 H UNK 0 6.004 3.642 -3.082 0.00 0.00 H+0 HETATM 296 H UNK 0 5.404 4.503 0.457 0.00 0.00 H+0 HETATM 297 H UNK 0 6.285 6.171 -0.410 0.00 0.00 H+0 HETATM 298 H UNK 0 7.587 4.125 0.856 0.00 0.00 H+0 HETATM 299 H UNK 0 8.205 0.972 -0.563 0.00 0.00 H+0 HETATM 300 H UNK 0 8.572 -0.431 1.422 0.00 0.00 H+0 HETATM 301 H UNK 0 7.568 0.633 2.425 0.00 0.00 H+0 HETATM 302 H UNK 0 5.539 -0.054 1.052 0.00 0.00 H+0 HETATM 303 H UNK 0 5.686 -1.306 2.693 0.00 0.00 H+0 HETATM 304 H UNK 0 7.698 -1.871 -0.173 0.00 0.00 H+0 HETATM 305 H UNK 0 7.078 -0.934 -2.139 0.00 0.00 H+0 HETATM 306 H UNK 0 4.705 -3.457 1.110 0.00 0.00 H+0 HETATM 307 H UNK 0 6.467 -3.550 1.123 0.00 0.00 H+0 HETATM 308 H UNK 0 5.597 -4.561 -0.091 0.00 0.00 H+0 HETATM 309 H UNK 0 5.159 -1.510 -2.231 0.00 0.00 H+0 HETATM 310 H UNK 0 4.156 -3.599 -3.198 0.00 0.00 H+0 HETATM 311 H UNK 0 2.275 -2.770 -3.061 0.00 0.00 H+0 HETATM 312 H UNK 0 4.327 -5.331 -1.658 0.00 0.00 H+0 HETATM 313 H UNK 0 3.281 -4.560 -0.397 0.00 0.00 H+0 HETATM 314 H UNK 0 1.484 -4.479 -2.269 0.00 0.00 H+0 HETATM 315 H UNK 0 2.357 -6.455 -4.016 0.00 0.00 H+0 HETATM 316 H UNK 0 2.397 -4.725 -4.413 0.00 0.00 H+0 HETATM 317 H UNK 0 3.871 -5.525 -3.741 0.00 0.00 H+0 HETATM 318 H UNK 0 1.698 -6.080 -0.477 0.00 0.00 H+0 HETATM 319 H UNK 0 2.383 -8.223 -1.113 0.00 0.00 H+0 HETATM 320 H UNK 0 0.936 -8.885 -2.353 0.00 0.00 H+0 HETATM 321 H UNK 0 -1.894 -8.357 -2.093 0.00 0.00 H+0 HETATM 322 H UNK 0 -0.666 -9.183 -4.715 0.00 0.00 H+0 HETATM 323 H UNK 0 -3.776 -8.830 -2.539 0.00 0.00 H+0 HETATM 324 H UNK 0 -5.953 -9.434 -3.006 0.00 0.00 H+0 HETATM 325 H UNK 0 -5.335 -10.717 -4.051 0.00 0.00 H+0 HETATM 326 H UNK 0 -5.296 -9.134 -5.983 0.00 0.00 H+0 HETATM 327 H UNK 0 -6.897 -9.305 -5.226 0.00 0.00 H+0 HETATM 328 H UNK 0 -5.011 -6.911 -4.784 0.00 0.00 H+0 HETATM 329 H UNK 0 -6.464 -7.019 -5.801 0.00 0.00 H+0 HETATM 330 H UNK 0 -6.393 -6.338 -3.331 0.00 0.00 H+0 HETATM 331 H UNK 0 10.026 1.389 0.941 0.00 0.00 H+0 HETATM 332 H UNK 0 9.951 2.951 2.474 0.00 0.00 H+0 HETATM 333 H UNK 0 9.790 4.091 0.407 0.00 0.00 H+0 HETATM 334 H UNK 0 10.739 3.353 -1.708 0.00 0.00 H+0 HETATM 335 H UNK 0 8.236 2.595 -1.686 0.00 0.00 H+0 HETATM 336 H UNK 0 9.275 4.675 -2.144 0.00 0.00 H+0 HETATM 337 H UNK 0 -8.001 3.149 2.845 0.00 0.00 H+0 HETATM 338 H UNK 0 -9.489 4.571 2.560 0.00 0.00 H+0 HETATM 339 H UNK 0 -9.331 3.518 5.638 0.00 0.00 H+0 HETATM 340 H UNK 0 -10.126 2.423 3.198 0.00 0.00 H+0 HETATM 341 H UNK 0 -8.577 1.431 6.297 0.00 0.00 H+0 HETATM 342 H UNK 0 -9.047 0.752 3.877 0.00 0.00 H+0 HETATM 343 H UNK 0 -2.517 -8.963 6.516 0.00 0.00 H+0 HETATM 344 H UNK 0 -1.618 -7.411 6.104 0.00 0.00 H+0 HETATM 345 H UNK 0 -2.742 -7.192 4.051 0.00 0.00 H+0 HETATM 346 H UNK 0 -2.265 -9.132 3.056 0.00 0.00 H+0 HETATM 347 H UNK 0 -4.513 -9.534 4.967 0.00 0.00 H+0 HETATM 348 H UNK 0 -4.009 -8.202 2.505 0.00 0.00 H+0 HETATM 349 H UNK 0 -9.091 -3.034 3.486 0.00 0.00 H+0 HETATM 350 H UNK 0 -10.803 -3.431 5.141 0.00 0.00 H+0 HETATM 351 H UNK 0 -8.535 -3.578 6.403 0.00 0.00 H+0 HETATM 352 H UNK 0 -8.681 -1.206 6.273 0.00 0.00 H+0 HETATM 353 H UNK 0 -6.987 -1.664 4.713 0.00 0.00 H+0 HETATM 354 H UNK 0 -6.920 -1.871 7.068 0.00 0.00 H+0 HETATM 355 H UNK 0 0.208 -1.727 -3.981 0.00 0.00 H+0 HETATM 356 H UNK 0 -1.030 -3.039 -4.139 0.00 0.00 H+0 HETATM 357 H UNK 0 -1.934 -1.942 -6.114 0.00 0.00 H+0 HETATM 358 H UNK 0 -0.460 -0.840 -6.100 0.00 0.00 H+0 HETATM 359 H UNK 0 -0.370 -3.897 -5.863 0.00 0.00 H+0 HETATM 360 H UNK 0 1.916 -3.230 -6.570 0.00 0.00 H+0 HETATM 361 H UNK 0 0.323 -4.234 -7.975 0.00 0.00 H+0 HETATM 362 H UNK 0 -2.029 -2.503 -7.971 0.00 0.00 H+0 HETATM 363 H UNK 0 1.609 -2.147 -8.484 0.00 0.00 H+0 HETATM 364 H UNK 0 0.695 -0.280 -8.463 0.00 0.00 H+0 HETATM 365 H UNK 0 0.886 -1.808 -10.803 0.00 0.00 H+0 HETATM 366 H UNK 0 -1.652 -3.432 -10.446 0.00 0.00 H+0 HETATM 367 H UNK 0 -1.583 -1.624 -10.084 0.00 0.00 H+0 HETATM 368 H UNK 0 -1.122 -2.276 -11.677 0.00 0.00 H+0 HETATM 369 H UNK 0 0.625 -4.021 -11.713 0.00 0.00 H+0 HETATM 370 H UNK 0 0.317 -4.736 -10.086 0.00 0.00 H+0 HETATM 371 H UNK 0 2.840 -3.520 -11.206 0.00 0.00 H+0 HETATM 372 H UNK 0 3.656 -5.603 -8.452 0.00 0.00 H+0 HETATM 373 H UNK 0 4.700 -4.361 -6.781 0.00 0.00 H+0 HETATM 374 H UNK 0 5.988 -2.478 -7.078 0.00 0.00 H+0 HETATM 375 H UNK 0 6.215 -2.776 -10.011 0.00 0.00 H+0 HETATM 376 H UNK 0 4.507 -1.627 -10.738 0.00 0.00 H+0 HETATM 377 H UNK 0 6.506 -0.465 -10.099 0.00 0.00 H+0 HETATM 378 H UNK 0 7.679 -1.845 -7.861 0.00 0.00 H+0 HETATM 379 H UNK 0 4.692 0.295 -8.824 0.00 0.00 H+0 HETATM 380 H UNK 0 5.394 -0.433 -7.281 0.00 0.00 H+0 HETATM 381 H UNK 0 6.683 1.670 -9.107 0.00 0.00 H+0 HETATM 382 H UNK 0 8.537 0.925 -8.038 0.00 0.00 H+0 HETATM 383 H UNK 0 7.617 0.242 -6.690 0.00 0.00 H+0 HETATM 384 H UNK 0 8.953 2.032 -5.775 0.00 0.00 H+0 HETATM 385 H UNK 0 7.229 3.749 -5.113 0.00 0.00 H+0 HETATM 386 H UNK 0 6.385 2.104 -5.112 0.00 0.00 H+0 HETATM 387 H UNK 0 5.399 4.094 -6.576 0.00 0.00 H+0 HETATM 388 H UNK 0 7.207 3.657 -8.785 0.00 0.00 H+0 HETATM 389 H UNK 0 7.480 5.651 -6.479 0.00 0.00 H+0 HETATM 390 H UNK 0 8.292 5.751 -8.115 0.00 0.00 H+0 HETATM 391 H UNK 0 6.058 5.914 -9.182 0.00 0.00 H+0 HETATM 392 H UNK 0 5.226 5.815 -7.553 0.00 0.00 H+0 HETATM 393 H UNK 0 7.053 8.054 -8.481 0.00 0.00 H+0 HETATM 394 H UNK 0 3.701 7.925 -6.948 0.00 0.00 H+0 HETATM 395 H UNK 0 3.861 10.701 -8.278 0.00 0.00 H+0 HETATM 396 H UNK 0 2.777 10.109 -6.906 0.00 0.00 H+0 HETATM 397 H UNK 0 2.044 8.377 -8.447 0.00 0.00 H+0 HETATM 398 H UNK 0 1.639 9.897 -8.986 0.00 0.00 H+0 HETATM 399 H UNK 0 4.836 9.207 -5.356 0.00 0.00 H+0 HETATM 400 H UNK 0 5.738 10.166 -6.600 0.00 0.00 H+0 HETATM 401 H UNK 0 7.343 8.393 -6.220 0.00 0.00 H+0 HETATM 402 H UNK 0 5.223 7.379 -4.971 0.00 0.00 H+0 HETATM 403 H UNK 0 4.682 -4.220 -10.955 0.00 0.00 H+0 HETATM 404 H UNK 0 5.865 -6.419 -9.573 0.00 0.00 H+0 HETATM 405 H UNK 0 3.885 -6.949 -9.989 0.00 0.00 H+0 HETATM 406 H UNK 0 3.852 -6.881 -12.539 0.00 0.00 H+0 HETATM 407 H UNK 0 2.393 -5.540 -12.082 0.00 0.00 H+0 HETATM 408 H UNK 0 0.733 -6.479 -11.084 0.00 0.00 H+0 CONECT 1 2 186 187 CONECT 2 1 3 141 CONECT 3 2 4 188 CONECT 4 3 5 189 CONECT 5 4 6 190 191 CONECT 6 5 7 8 192 CONECT 7 6 193 CONECT 8 6 9 10 194 CONECT 9 8 195 CONECT 10 8 11 12 196 CONECT 11 10 197 CONECT 12 10 13 198 199 CONECT 13 12 14 200 CONECT 14 13 15 201 CONECT 15 14 16 202 CONECT 16 15 17 203 CONECT 17 16 18 204 205 CONECT 18 17 19 206 207 CONECT 19 18 20 139 208 CONECT 20 19 21 CONECT 21 20 22 135 209 CONECT 22 21 23 210 211 CONECT 23 22 24 25 212 CONECT 24 23 213 CONECT 25 23 26 27 214 CONECT 26 25 215 CONECT 27 25 28 216 217 CONECT 28 27 29 133 218 CONECT 29 28 30 CONECT 30 29 31 130 219 CONECT 31 30 32 33 220 CONECT 32 31 221 CONECT 33 31 34 35 222 CONECT 34 33 223 CONECT 35 33 36 224 225 CONECT 36 35 37 226 227 CONECT 37 36 38 39 228 CONECT 38 37 229 CONECT 39 37 40 230 CONECT 40 39 41 231 CONECT 41 40 42 43 232 CONECT 42 41 233 234 235 CONECT 43 41 44 45 236 CONECT 44 43 237 CONECT 45 43 46 238 239 CONECT 46 45 47 48 128 CONECT 47 46 240 CONECT 48 46 49 CONECT 49 48 50 124 241 CONECT 50 49 51 242 243 CONECT 51 50 52 53 244 CONECT 52 51 245 CONECT 53 51 54 246 247 CONECT 54 53 55 248 249 CONECT 55 54 56 250 251 CONECT 56 55 57 252 253 CONECT 57 56 58 254 255 CONECT 58 57 59 256 257 CONECT 59 58 60 258 259 CONECT 60 59 61 67 123 CONECT 61 60 62 260 261 CONECT 62 61 63 64 262 CONECT 63 62 263 264 265 CONECT 64 62 65 266 267 CONECT 65 64 66 67 68 CONECT 66 65 268 269 270 CONECT 67 65 60 CONECT 68 65 69 123 271 CONECT 69 68 70 272 273 CONECT 70 69 71 72 274 CONECT 71 70 275 276 277 CONECT 72 70 73 278 279 CONECT 73 72 74 280 281 CONECT 74 73 75 282 283 CONECT 75 74 76 284 285 CONECT 76 75 77 286 287 CONECT 77 76 78 79 288 CONECT 78 77 289 CONECT 79 77 80 81 290 CONECT 80 79 291 CONECT 81 79 82 83 292 CONECT 82 81 293 CONECT 83 81 84 85 294 CONECT 84 83 295 CONECT 85 83 86 87 296 CONECT 86 85 297 CONECT 87 85 88 121 298 CONECT 88 87 89 CONECT 89 88 90 117 299 CONECT 90 89 91 300 301 CONECT 91 90 92 93 302 CONECT 92 91 303 CONECT 93 91 94 95 304 CONECT 94 93 305 CONECT 95 93 96 97 CONECT 96 95 306 307 308 CONECT 97 95 98 309 CONECT 98 97 99 100 310 CONECT 99 98 311 CONECT 100 98 101 312 313 CONECT 101 100 102 103 314 CONECT 102 101 315 316 317 CONECT 103 101 104 105 318 CONECT 104 103 319 CONECT 105 103 106 107 CONECT 106 105 CONECT 107 105 108 320 CONECT 108 107 109 321 CONECT 109 108 110 322 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 113 323 CONECT 113 112 114 324 325 CONECT 114 113 115 326 327 CONECT 115 114 116 328 329 CONECT 116 115 330 CONECT 117 89 118 119 331 CONECT 118 117 332 CONECT 119 117 120 121 333 CONECT 120 119 334 CONECT 121 119 122 87 335 CONECT 122 121 336 CONECT 123 68 60 CONECT 124 49 125 126 337 CONECT 125 124 338 CONECT 126 124 127 128 339 CONECT 127 126 340 CONECT 128 126 129 46 341 CONECT 129 128 342 CONECT 130 30 131 343 344 CONECT 131 130 132 133 345 CONECT 132 131 346 CONECT 133 131 134 28 347 CONECT 134 133 348 CONECT 135 21 136 137 349 CONECT 136 135 350 CONECT 137 135 138 139 351 CONECT 138 137 352 CONECT 139 137 140 19 353 CONECT 140 139 354 CONECT 141 2 142 355 356 CONECT 142 141 143 357 358 CONECT 143 142 144 145 359 CONECT 144 143 360 CONECT 145 143 146 147 361 CONECT 146 145 362 CONECT 147 145 148 149 363 CONECT 148 147 364 CONECT 149 147 150 151 365 CONECT 150 149 366 367 368 CONECT 151 149 152 369 370 CONECT 152 151 153 184 371 CONECT 153 152 154 CONECT 154 153 155 180 372 CONECT 155 154 156 373 CONECT 156 155 157 374 CONECT 157 156 158 159 375 CONECT 158 157 376 CONECT 159 157 160 161 377 CONECT 160 159 378 CONECT 161 159 162 379 380 CONECT 162 161 163 167 381 CONECT 163 162 164 382 383 CONECT 164 163 165 179 384 CONECT 165 164 166 385 386 CONECT 166 165 167 168 387 CONECT 167 166 162 CONECT 168 166 169 179 388 CONECT 169 168 170 389 390 CONECT 170 169 171 391 392 CONECT 171 170 172 177 393 CONECT 172 171 173 CONECT 173 172 174 176 394 CONECT 174 173 175 395 396 CONECT 175 174 397 398 CONECT 176 173 177 399 400 CONECT 177 176 178 171 401 CONECT 178 177 402 CONECT 179 168 164 CONECT 180 154 181 182 403 CONECT 181 180 404 CONECT 182 180 183 184 405 CONECT 183 182 406 CONECT 184 182 185 152 407 CONECT 185 184 408 CONECT 186 1 CONECT 187 1 CONECT 188 3 CONECT 189 4 CONECT 190 5 CONECT 191 5 CONECT 192 6 CONECT 193 7 CONECT 194 8 CONECT 195 9 CONECT 196 10 CONECT 197 11 CONECT 198 12 CONECT 199 12 CONECT 200 13 CONECT 201 14 CONECT 202 15 CONECT 203 16 CONECT 204 17 CONECT 205 17 CONECT 206 18 CONECT 207 18 CONECT 208 19 CONECT 209 21 CONECT 210 22 CONECT 211 22 CONECT 212 23 CONECT 213 24 CONECT 214 25 CONECT 215 26 CONECT 216 27 CONECT 217 27 CONECT 218 28 CONECT 219 30 CONECT 220 31 CONECT 221 32 CONECT 222 33 CONECT 223 34 CONECT 224 35 CONECT 225 35 CONECT 226 36 CONECT 227 36 CONECT 228 37 CONECT 229 38 CONECT 230 39 CONECT 231 40 CONECT 232 41 CONECT 233 42 CONECT 234 42 CONECT 235 42 CONECT 236 43 CONECT 237 44 CONECT 238 45 CONECT 239 45 CONECT 240 47 CONECT 241 49 CONECT 242 50 CONECT 243 50 CONECT 244 51 CONECT 245 52 CONECT 246 53 CONECT 247 53 CONECT 248 54 CONECT 249 54 CONECT 250 55 CONECT 251 55 CONECT 252 56 CONECT 253 56 CONECT 254 57 CONECT 255 57 CONECT 256 58 CONECT 257 58 CONECT 258 59 CONECT 259 59 CONECT 260 61 CONECT 261 61 CONECT 262 62 CONECT 263 63 CONECT 264 63 CONECT 265 63 CONECT 266 64 CONECT 267 64 CONECT 268 66 CONECT 269 66 CONECT 270 66 CONECT 271 68 CONECT 272 69 CONECT 273 69 CONECT 274 70 CONECT 275 71 CONECT 276 71 CONECT 277 71 CONECT 278 72 CONECT 279 72 CONECT 280 73 CONECT 281 73 CONECT 282 74 CONECT 283 74 CONECT 284 75 CONECT 285 75 CONECT 286 76 CONECT 287 76 CONECT 288 77 CONECT 289 78 CONECT 290 79 CONECT 291 80 CONECT 292 81 CONECT 293 82 CONECT 294 83 CONECT 295 84 CONECT 296 85 CONECT 297 86 CONECT 298 87 CONECT 299 89 CONECT 300 90 CONECT 301 90 CONECT 302 91 CONECT 303 92 CONECT 304 93 CONECT 305 94 CONECT 306 96 CONECT 307 96 CONECT 308 96 CONECT 309 97 CONECT 310 98 CONECT 311 99 CONECT 312 100 CONECT 313 100 CONECT 314 101 CONECT 315 102 CONECT 316 102 CONECT 317 102 CONECT 318 103 CONECT 319 104 CONECT 320 107 CONECT 321 108 CONECT 322 109 CONECT 323 112 CONECT 324 113 CONECT 325 113 CONECT 326 114 CONECT 327 114 CONECT 328 115 CONECT 329 115 CONECT 330 116 CONECT 331 117 CONECT 332 118 CONECT 333 119 CONECT 334 120 CONECT 335 121 CONECT 336 122 CONECT 337 124 CONECT 338 125 CONECT 339 126 CONECT 340 127 CONECT 341 128 CONECT 342 129 CONECT 343 130 CONECT 344 130 CONECT 345 131 CONECT 346 132 CONECT 347 133 CONECT 348 134 CONECT 349 135 CONECT 350 136 CONECT 351 137 CONECT 352 138 CONECT 353 139 CONECT 354 140 CONECT 355 141 CONECT 356 141 CONECT 357 142 CONECT 358 142 CONECT 359 143 CONECT 360 144 CONECT 361 145 CONECT 362 146 CONECT 363 147 CONECT 364 148 CONECT 365 149 CONECT 366 150 CONECT 367 150 CONECT 368 150 CONECT 369 151 CONECT 370 151 CONECT 371 152 CONECT 372 154 CONECT 373 155 CONECT 374 156 CONECT 375 157 CONECT 376 158 CONECT 377 159 CONECT 378 160 CONECT 379 161 CONECT 380 161 CONECT 381 162 CONECT 382 163 CONECT 383 163 CONECT 384 164 CONECT 385 165 CONECT 386 165 CONECT 387 166 CONECT 388 168 CONECT 389 169 CONECT 390 169 CONECT 391 170 CONECT 392 170 CONECT 393 171 CONECT 394 173 CONECT 395 174 CONECT 396 174 CONECT 397 175 CONECT 398 175 CONECT 399 176 CONECT 400 176 CONECT 401 177 CONECT 402 178 CONECT 403 180 CONECT 404 181 CONECT 405 182 CONECT 406 183 CONECT 407 184 CONECT 408 185 MASTER 0 0 0 0 0 0 0 0 408 0 834 0 END SMILES for NP0006363 (Deoxypalytoxin)[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]6([H])O[C@@]7([H])C([H])([H])[C@]([H])(O[C@]7([H])C([H])([H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]7([H])O[H])C6([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0006363 (Deoxypalytoxin)InChI=1S/C129H223N3O53/c1-63(31-35-81(142)108(157)103(152)69(7)49-94-112(161)118(167)111(160)92(180-94)38-37-76(137)82(143)52-73-51-74-54-93(177-73)90(176-74)40-39-89-85(146)53-75(62-130)178-89)25-22-29-78(139)105(154)77(138)27-18-12-9-13-20-30-91-110(159)117(166)113(162)97(179-91)56-84(145)83(144)55-95-107(156)87(148)58-96(181-95)106(155)80(141)36-34-70(134)33-32-66(4)88(149)61-129(175)125(173)123(172)115(164)99(183-129)50-71(135)26-17-11-10-14-21-42-128-60-65(3)59-127(8,185-128)100(184-128)46-64(2)24-16-15-19-28-79(140)109(158)116(165)120(169)122(171)124-121(170)119(168)114(163)98(182-124)57-86(147)102(151)67(5)47-72(136)48-68(6)104(153)126(174)132-44-41-101(150)131-43-23-45-133/h9,12-13,18,22,25,32-33,37-38,41,44,47,64-66,68-100,102-125,133-149,151-173,175H,1,10-11,14-17,19-21,23-24,26-31,34-36,39-40,42-43,45-46,48-62,130H2,2-8H3,(H,131,150)(H,132,174)/b13-9-,18-12+,25-22-,33-32+,38-37-,44-41+,67-47+/t64-,65-,66-,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91-,92+,93-,94+,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110-,111+,112-,113+,114-,115-,116-,117+,118-,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1 3D Structure for NP0006363 (Deoxypalytoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C129H223N3O53 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2664.1710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2662.48468 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-8,9,10,17,18,19-hexahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-8,9,10,17,18,19-hexahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H](CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H](C[C@H](O)[C@H](O)C(\C)=C\[C@H](O)C[C@@H](C)[C@H](O)C(=O)N\C=C\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]1O[C@]2(CCCCCCC[C@H](O)C[C@H]3O[C@@](O)(C[C@H](O)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](O)[C@@H](O)[C@@H]4C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]5O[C@@H](CC\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]6O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]7C[C@@H]8C[C@H](O7)[C@@H](CC[C@H]7O[C@H](CN)C[C@H]7O)O8)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)O4)[C@H](O)[C@H](O)[C@H]3O)C[C@@H](C)C[C@@]1(C)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C129H223N3O53/c1-63(31-35-81(142)108(157)103(152)69(7)49-94-112(161)118(167)111(160)92(180-94)38-37-76(137)82(143)52-73-51-74-54-93(177-73)90(176-74)40-39-89-85(146)53-75(62-130)178-89)25-22-29-78(139)105(154)77(138)27-18-12-9-13-20-30-91-110(159)117(166)113(162)97(179-91)56-84(145)83(144)55-95-107(156)87(148)58-96(181-95)106(155)80(141)36-34-70(134)33-32-66(4)88(149)61-129(175)125(173)123(172)115(164)99(183-129)50-71(135)26-17-11-10-14-21-42-128-60-65(3)59-127(8,185-128)100(184-128)46-64(2)24-16-15-19-28-79(140)109(158)116(165)120(169)122(171)124-121(170)119(168)114(163)98(182-124)57-86(147)102(151)67(5)47-72(136)48-68(6)104(153)126(174)132-44-41-101(150)131-43-23-45-133/h9,12-13,18,22,25,32-33,37-38,41,44,47,64-66,68-100,102-125,133-149,151-173,175H,1,10-11,14-17,19-21,23-24,26-31,34-36,39-40,42-43,45-46,48-62,130H2,2-8H3,(H,131,150)(H,132,174)/b13-9-,18-12+,25-22-,33-32+,38-37-,44-41+,67-47+/t64-,65-,66-,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91-,92+,93-,94+,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110-,111+,112-,113+,114-,115-,116-,117+,118-,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GNUXTROKUYRQMR-DJTXWYTBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA028830 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 29212606 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 138453968 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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