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-3.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 -3.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1705 3.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 2.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5949 -3.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3854 0.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6085 2.9328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1776 4.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0176 5.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5109 6.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3572 -2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1246 -2.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5487 -2.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 5.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 4.9785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 4.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7931 4.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9714 -0.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7190 1.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4001 1.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 6.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 6.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 5.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3513 4.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0749 -2.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0506 -1.6918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9304 5.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7886 1.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5314 -0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 7.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3881 6.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0373 6.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2337 6.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6264 3.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1701 2.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2076 4.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1133 1 0 0 0 0 2 4 1 0 0 0 0 2138 1 0 0 0 0 3158 1 0 0 0 0 4155 1 0 0 0 0 5 6 1 0 0 0 0 5156 1 0 0 0 0 6177 1 0 0 0 0 7 89 2 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0 158306 1 0 0 0 0 158307 1 0 0 0 0 160169 1 0 0 0 0 160309 1 0 0 0 0 160310 1 0 0 0 0 162167 1 0 0 0 0 162311 1 0 0 0 0 162312 1 0 0 0 0 164166 1 0 0 0 0 164170 1 1 0 0 0 164313 1 0 0 0 0 165314 1 0 0 0 0 165315 1 0 0 0 0 165316 1 0 0 0 0 167172 1 0 0 0 0 167319 1 0 0 0 0 167320 1 0 0 0 0 170322 1 0 0 0 0 170323 1 0 0 0 0 171173 1 0 0 0 0 172326 1 0 0 0 0 172327 1 0 0 0 0 173175 1 0 0 0 0 173328 1 6 0 0 0 174176 1 1 0 0 0 174178 1 0 0 0 0 174330 1 0 0 0 0 175180 1 0 0 0 0 175331 1 0 0 0 0 176182 1 0 0 0 0 176334 1 0 0 0 0 176335 1 0 0 0 0 177179 1 0 0 0 0 177339 1 0 0 0 0 177340 1 0 0 0 0 179187 1 0 0 0 0 179341 1 1 0 0 0 180342 1 0 0 0 0 180343 1 0 0 0 0 180344 1 0 0 0 0 181185 1 0 0 0 0 181186 1 0 0 0 0 181345 1 6 0 0 0 182189 1 0 0 0 0 182346 1 0 0 0 0 182347 1 0 0 0 0 183188 1 0 0 0 0 186190 1 0 0 0 0 186351 1 0 0 0 0 188352 1 0 0 0 0 188353 1 0 0 0 0 190354 1 0 0 0 0 190355 1 0 0 0 0 190356 1 0 0 0 0 191192 1 0 0 0 0 191194 1 1 0 0 0 191360 1 0 0 0 0 193195 1 0 0 0 0 194364 1 0 0 0 0 194365 1 0 0 0 0 194366 1 0 0 0 0 195368 1 0 0 0 0 195369 1 0 0 0 0 M END > 52952313 > 1 > 6670 > 46 > 39 > 25 > AAADcfB//gBwAAAAAAAAAAAAAAAAAWLFiwAwAAAAAAAAAFgB8AAAHgQQCAAADTzl3ga/yPPJkgCoAzX3fACCgCCxAiAJ2aG4ZJiKcP7A2bGUYAhmtgLYyAe9n8KOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA== > 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxo-ethyl)-22-(3-guanidinopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-isobutyl-4-isopropyl-82-methyl-31-[(1S)-1-methylpropyl]-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid > 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-31-[(2S)-butan-2-yl]-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-82-methyl-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4-propan-2-yl-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid > 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-31-[(2S)-butan-2-yl]-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-82-methyl-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4-propan-2-yl-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid > 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-31-[(2S)-butan-2-yl]-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-82-methyl-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4-propan-2-yl-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid > 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-azanyl-2-oxidanylidene-ethyl)-31-[(2S)-butan-2-yl]-22-(3-carbamimidamidopropyl)-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-82-methyl-13-(2-methylpropyl)-25,64,73,88-tetrakis[(1R)-1-oxidanylethyl]-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosakis(oxidanylidene)-4-propan-2-yl-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid > 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-keto-ethyl)-22-(3-guanidinopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-40-(1H-indol-3-ylmethyl)-13-isobutyl-4-isopropyl-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaketo-82-methyl-43,49-dimethylol-31-[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propionic acid > InChI=1S/C115H175N35O39S6/c1-12-51(6)86-108(183)139-73-48-195-194-47-72-101(176)133-63(34-78(117)158)96(171)147-90(56(11)156)114(189)150-30-16-22-74(150)104(179)126-40-82(162)130-69-44-191-190-43-68(138-107(182)85(50(4)5)143-105(180)75-23-17-28-148(75)112(187)64(31-49(2)3)129-81(161)39-124-92(167)62(33-77(116)157)132-94(169)60(21-15-27-120-115(118)119)131-110(185)88(54(9)154)146-103(73)178)93(168)125-38-80(160)128-61(25-26-84(164)165)95(170)145-89(55(10)155)111(186)140-70(99(174)127-52(7)91(166)123-36-79(159)122-37-83(163)142-87(53(8)153)109(184)141-72)45-192-193-46-71(137-98(173)67(42-152)135-100(69)175)102(177)136-66(41-151)97(172)134-65(32-57-35-121-59-20-14-13-19-58(57)59)113(188)149-29-18-24-76(149)106(181)144-86/h13-14,19-20,35,49-56,60-76,85-90,121,151-156H,12,15-18,21-34,36-48H2,1-11H3,(H2,116,157)(H2,117,158)(H,122,159)(H,123,166)(H,124,167)(H,125,168)(H,126,179)(H,127,174)(H,128,160)(H,129,161)(H,130,162)(H,131,185)(H,132,169)(H,133,176)(H,134,172)(H,135,175)(H,136,177)(H,137,173)(H,138,182)(H,139,183)(H,140,186)(H,141,184)(H,142,163)(H,143,180)(H,144,181)(H,145,170)(H,146,178)(H,147,171)(H,164,165)(H4,118,119,120)/t51-,52-,53+,54+,55+,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-/m0/s1 > JRQOVZFYMIMYDG-KAIQXEDGSA-N > -9.6 > 2863.1144228 > C115H175N35O39S6 > 2864.2 > CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NCC(=O)NC5CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)N1)CC7=CNC8=CC=CC=C87)CO)NC(=O)C(NC5=O)CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N3)C(C)O)C)C(C)O)CCC(=O)O)NC(=O)C(NC(=O)C9CCCN9C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)O)CCCNC(=N)N)CC(=O)N)CC(C)C)C(C)C)C(C)O)CC(=O)N > CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@H]5CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)CC7=CNC8=CC=CC=C87)CO)NC(=O)[C@@H](NC5=O)CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)[C@@H](C)O)C)[C@@H](C)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)CCCNC(=N)N)CC(=O)N)CC(C)C)C(C)C)[C@@H](C)O)CC(=O)N > 1290 > 2862.1110679 > 0 > 195 > 29 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 101 222 6 107 116 8 107 122 8 114 243 6 116 125 8 116 129 8 123 130 5 125 131 8 126 257 6 128 264 5 129 137 8 131 140 8 137 140 8 139 147 5 143 285 6 146 286 6 148 157 5 149 292 5 152 296 5 153 162 5 164 170 5 124 17 5 173 328 6 174 176 5 179 341 5 181 345 6 191 194 5 150 25 6 175 36 6 186 39 5 55 122 8 55 125 8 81 196 6 82 197 6 91 95 5 94 100 5 96 214 6 97 109 5 99 105 5 $$$$