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0 0 0 0 0 0 0 0 11.9030 -3.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8508 -3.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 3.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 2.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7644 0.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9876 2.9328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9739 -3.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5566 4.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3966 5.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8900 6.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7362 -2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5037 -2.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9277 -2.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 5.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 4.9785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8202 4.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1721 4.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6684 6.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3504 -0.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0980 1.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7792 1.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3094 5.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7303 4.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 6.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 6.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 5.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4164 6.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4539 -2.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4296 -1.6918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1676 1.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9656 7.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9104 -0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2713 5.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7918 6.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0863 7.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0510 7.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1797 7.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0817 6.6463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5866 4.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0055 3.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 5.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 5.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 4.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1134 1 0 0 0 0 2 4 1 0 0 0 0 2136 1 0 0 0 0 3149 1 0 0 0 0 4158 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 0 0 0 0 8 91 2 0 0 0 0 9 93 2 0 0 0 0 10 94 2 0 0 0 0 11109 2 0 0 0 0 12110 2 0 0 0 0 13112 2 0 0 0 0 14115 2 0 0 0 0 15116 2 0 0 0 0 121 16 1 1 0 0 0 16282 1 0 0 0 0 17120 2 0 0 0 0 18131 1 0 0 0 0 18294 1 0 0 0 0 19132 2 0 0 0 0 20138 2 0 0 0 0 21139 2 0 0 0 0 22141 2 0 0 0 0 23142 2 0 0 0 0 24143 2 0 0 0 0 152 25 1 6 0 0 0 25323 1 0 0 0 0 26151 2 0 0 0 0 27155 2 0 0 0 0 28159 2 0 0 0 0 29160 2 0 0 0 0 30161 2 0 0 0 0 31164 2 0 0 0 0 32169 1 0 0 0 0 32337 1 0 0 0 0 33167 2 0 0 0 0 34168 2 0 0 0 0 35170 2 0 0 0 0 174 36 1 6 0 0 0 36351 1 0 0 0 0 37176 2 0 0 0 0 184 38 1 1 0 0 0 38363 1 0 0 0 0 39182 2 0 0 0 0 40183 2 0 0 0 0 41186 2 0 0 0 0 42189 1 0 0 0 0 42197 1 0 0 0 0 43189 2 0 0 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0 0 117128 2 0 0 0 0 118247 1 0 0 0 0 118248 1 0 0 0 0 118249 1 0 0 0 0 119250 1 0 0 0 0 119251 1 0 0 0 0 119252 1 0 0 0 0 120123 1 0 0 0 0 121129 1 0 0 0 0 121253 1 0 0 0 0 122254 1 0 0 0 0 123131 1 1 0 0 0 123256 1 0 0 0 0 124133 2 0 0 0 0 125257 1 0 0 0 0 125258 1 0 0 0 0 126134 1 0 0 0 0 126138 1 0 0 0 0 126262 1 1 0 0 0 127136 1 0 0 0 0 127139 1 0 0 0 0 127264 1 6 0 0 0 128137 1 0 0 0 0 128265 1 0 0 0 0 129266 1 0 0 0 0 129267 1 0 0 0 0 129268 1 0 0 0 0 130141 1 0 0 0 0 130269 1 0 0 0 0 130270 1 0 0 0 0 131271 1 0 0 0 0 131272 1 0 0 0 0 132135 1 0 0 0 0 133140 1 0 0 0 0 133273 1 0 0 0 0 134275 1 0 0 0 0 134276 1 0 0 0 0 135144 1 1 0 0 0 135278 1 0 0 0 0 136279 1 0 0 0 0 136280 1 0 0 0 0 137140 2 0 0 0 0 137281 1 0 0 0 0 140283 1 0 0 0 0 142145 1 0 0 0 0 143146 1 0 0 0 0 144159 1 0 0 0 0 144284 1 0 0 0 0 144285 1 0 0 0 0 145153 1 1 0 0 0 145286 1 0 0 0 0 146156 1 0 0 0 0 146289 1 6 0 0 0 147152 1 0 0 0 0 147155 1 0 0 0 0 147290 1 6 0 0 0 148149 1 0 0 0 0 148160 1 0 0 0 0 148291 1 1 0 0 0 149295 1 0 0 0 0 149296 1 0 0 0 0 150151 1 0 0 0 0 150158 1 0 0 0 0 150297 1 1 0 0 0 152165 1 0 0 0 0 152298 1 0 0 0 0 153167 1 0 0 0 0 153299 1 0 0 0 0 153300 1 0 0 0 0 154161 1 0 0 0 0 154163 1 1 0 0 0 154302 1 0 0 0 0 156303 1 0 0 0 0 156304 1 0 0 0 0 157168 1 0 0 0 0 157306 1 0 0 0 0 157307 1 0 0 0 0 158308 1 0 0 0 0 158309 1 0 0 0 0 162164 1 0 0 0 0 162169 1 1 0 0 0 162311 1 0 0 0 0 163166 1 0 0 0 0 163312 1 0 0 0 0 163313 1 0 0 0 0 165315 1 0 0 0 0 165316 1 0 0 0 0 165317 1 0 0 0 0 166172 1 0 0 0 0 166319 1 0 0 0 0 166320 1 0 0 0 0 169321 1 0 0 0 0 169322 1 0 0 0 0 170171 1 0 0 0 0 171174 1 0 0 0 0 171326 1 6 0 0 0 172327 1 0 0 0 0 172328 1 0 0 0 0 173175 1 1 0 0 0 173176 1 0 0 0 0 173330 1 0 0 0 0 174179 1 0 0 0 0 174331 1 0 0 0 0 175181 1 0 0 0 0 175334 1 0 0 0 0 175335 1 0 0 0 0 177178 1 0 0 0 0 177339 1 0 0 0 0 177340 1 0 0 0 0 178186 1 0 0 0 0 178341 1 1 0 0 0 179342 1 0 0 0 0 179343 1 0 0 0 0 179344 1 0 0 0 0 180183 1 0 0 0 0 180184 1 0 0 0 0 180345 1 6 0 0 0 181189 1 0 0 0 0 181346 1 0 0 0 0 181347 1 0 0 0 0 182187 1 0 0 0 0 184190 1 0 0 0 0 184350 1 0 0 0 0 187352 1 0 0 0 0 187353 1 0 0 0 0 188191 1 1 0 0 0 188192 1 0 0 0 0 188354 1 0 0 0 0 190356 1 0 0 0 0 190357 1 0 0 0 0 190358 1 0 0 0 0 191193 1 0 0 0 0 191194 1 0 0 0 0 191359 1 0 0 0 0 193365 1 0 0 0 0 193366 1 0 0 0 0 193367 1 0 0 0 0 194368 1 0 0 0 0 194369 1 0 0 0 0 194370 1 0 0 0 0 195196 1 0 0 0 0 196372 1 0 0 0 0 196373 1 0 0 0 0 197374 1 0 0 0 0 197375 1 0 0 0 0 197376 1 0 0 0 0 M END > 53468170 > 1 > 6730 > 46 > 38 > 26 > AAADcfB//gBwAAAAAAAAAAAAAAAAAWLFiwAwAAAAAAAAAFgB8AAAHgQQCAAADTzl3ga/yPPJlgCoAzX3fACCgCCxAiAJ2aG4ZJiKcP7A2bGUYAhmtgLYyAe9n8KOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA== > methyl 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-4,31,82-triisopropyl-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]propanoate > 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)-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-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-4,31,82-tri(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 methyl ester > methyl 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)-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-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-4,31,82-tri(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]propanoate > methyl 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)-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-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-4,31,82-tri(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]propanoate > methyl 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)-22-(3-carbamimidamidopropyl)-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-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)-4,31,82-tri(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]propanoate > 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-4,31,82-triisopropyl-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-43,49-dimethylol-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 methyl ester > InChI=1S/C117H179N35O39S6/c1-50(2)32-65-114(188)150-29-18-24-76(150)106(180)145-87(52(5)6)109(183)139-69-44-192-193-45-70-100(174)136-68(43-154)99(173)138-71-46-194-196-48-73(142-113(187)91(56(11)157)147-96(170)62(26-27-85(166)191-13)129-81(162)39-126-94(69)168)103(177)144-86(51(3)4)108(182)128-37-80(161)124-38-84(165)143-89(54(9)155)111(185)141-72(101(175)134-64(35-79(119)160)97(171)149-92(57(12)158)116(190)152-31-17-23-75(152)105(179)127-41-83(164)131-70)47-195-197-49-74(104(178)148-90(55(10)156)112(186)132-61(22-16-28-122-117(120)121)95(169)133-63(34-78(118)159)93(167)125-40-82(163)130-65)140-110(184)88(53(7)8)146-107(181)77-25-19-30-151(77)115(189)66(135-98(172)67(42-153)137-102(71)176)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,50-57,61-77,86-92,123,153-158H,16-19,22-35,37-49H2,1-13H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,167)(H,126,168)(H,127,179)(H,128,182)(H,129,162)(H,130,163)(H,131,164)(H,132,186)(H,133,169)(H,134,175)(H,135,172)(H,136,174)(H,137,176)(H,138,173)(H,139,183)(H,140,184)(H,141,185)(H,142,187)(H,143,165)(H,144,177)(H,145,180)(H,146,181)(H,147,170)(H,148,178)(H,149,171)(H4,120,121,122)/t54-,55-,56-,57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,86+,87+,88+,89+,90+,91+,92+/m1/s1 > UANYSHFLEQDUSS-PFCGUHOFSA-N > -8.6 > 2891.1457229 > C117H179N35O39S6 > 2892.3 > CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)OC)C(C)O)CO)C(C)C > C[C@H]([C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)OC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)CO)NC(=O)CNC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O > 1280 > 2890.1423681 > 0 > 197 > 28 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 100 105 5 108 117 8 108 122 8 111 240 6 117 124 8 117 128 8 123 131 5 124 133 8 126 262 5 127 264 6 128 137 8 133 140 8 135 144 5 137 140 8 145 153 5 146 289 6 147 290 6 148 291 5 150 297 5 154 163 5 121 16 5 162 169 5 171 326 6 173 175 5 178 341 5 180 345 6 188 191 5 152 25 6 174 36 6 184 38 5 57 122 8 57 124 8 81 198 6 85 205 6 90 92 5 95 102 5 97 104 5 98 219 6 $$$$