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15.1676 1.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3094 5.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7303 4.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4164 6.8572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 6.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 6.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 5.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9656 7.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0055 3.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2713 5.8162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7918 6.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0863 7.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0510 7.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1797 7.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0817 6.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5866 4.8197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 5.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 5.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 4.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1122 1 0 0 0 0 2154 1 0 0 0 0 3 4 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0 0 0 0 154161 1 0 0 0 0 154315 1 0 0 0 0 154316 1 0 0 0 0 155313 1 0 0 0 0 155314 1 0 0 0 0 156164 1 0 0 0 0 156317 1 0 0 0 0 157160 1 0 0 0 0 158168 1 0 0 0 0 158318 1 0 0 0 0 158319 1 0 0 0 0 159320 1 0 0 0 0 159321 1 0 0 0 0 160166 1 1 0 0 0 160323 1 0 0 0 0 161165 1 0 0 0 0 161324 1 1 0 0 0 162164 2 0 0 0 0 162325 1 0 0 0 0 164326 1 0 0 0 0 166173 1 0 0 0 0 166329 1 0 0 0 0 166330 1 0 0 0 0 167169 1 0 0 0 0 169172 1 0 0 0 0 169331 1 6 0 0 0 170171 1 0 0 0 0 170176 1 0 0 0 0 170334 1 1 0 0 0 171337 1 0 0 0 0 171338 1 0 0 0 0 172339 1 0 0 0 0 172340 1 0 0 0 0 174180 1 0 0 0 0 174341 1 0 0 0 0 174342 1 0 0 0 0 175178 1 0 0 0 0 177179 1 0 0 0 0 177182 1 1 0 0 0 177344 1 0 0 0 0 178181 1 0 0 0 0 178345 1 6 0 0 0 181184 1 0 0 0 0 181347 1 0 0 0 0 182348 1 0 0 0 0 182349 1 0 0 0 0 183185 1 1 0 0 0 183187 1 0 0 0 0 183354 1 0 0 0 0 184355 1 0 0 0 0 184356 1 0 0 0 0 184357 1 0 0 0 0 185191 1 0 0 0 0 185358 1 0 0 0 0 185359 1 0 0 0 0 186192 1 0 0 0 0 188189 1 0 0 0 0 188361 1 0 0 0 0 188362 1 0 0 0 0 189195 1 0 0 0 0 189364 1 1 0 0 0 190193 1 0 0 0 0 190194 1 0 0 0 0 190365 1 6 0 0 0 191197 1 0 0 0 0 191366 1 0 0 0 0 191367 1 0 0 0 0 192368 1 0 0 0 0 192369 1 0 0 0 0 194199 1 0 0 0 0 194372 1 0 0 0 0 196198 1 1 0 0 0 196201 1 0 0 0 0 196374 1 0 0 0 0 198203 1 0 0 0 0 198204 1 0 0 0 0 198376 1 0 0 0 0 199377 1 0 0 0 0 199378 1 0 0 0 0 199379 1 0 0 0 0 200202 1 0 0 0 0 202381 1 0 0 0 0 202382 1 0 0 0 0 203383 1 0 0 0 0 203384 1 0 0 0 0 203385 1 0 0 0 0 204386 1 0 0 0 0 204387 1 0 0 0 0 204388 1 0 0 0 0 205390 1 0 0 0 0 205391 1 0 0 0 0 205392 1 0 0 0 0 M END > 53468171 > 1 > 7120 > 48 > 39 > 26 > AAADcfB//gBwAAAAAAAAAAAAAAAAAWLFixAwYAAAAAAAAFgB8AAAHgQQCAAADTzl3ga/yPPJlgCoAzX3fACCgCExAiAJ2aG4ZJmLcP7A2bGUYAhutgLZyAe938KOgAAAAAACAAAAAAAAAASgQAAAAAAAAA== > 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)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxo-ethyl)-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)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxoethyl)-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)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxoethyl)-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)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxoethyl)-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)-22-[3-[[3a,7a-bis(oxidanyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]amino]propyl]-19,67-bis(2-azanyl-2-oxidanylidene-ethyl)-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)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-keto-ethyl)-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/C123H187N35O41S6/c1-54(2)36-69-118(194)156-33-20-26-80(156)110(186)149-91(56(5)6)113(189)143-73-48-200-201-49-74-104(180)140-72(47-160)103(179)142-75-50-202-204-52-77(146-117(193)95(60(11)163)151-100(176)66(28-29-89(172)199-13)133-85(168)43-130-98(73)174)107(183)148-90(55(3)4)112(188)132-41-84(167)128-42-88(171)147-93(58(9)161)115(191)145-76(105(181)138-68(39-83(125)166)101(177)153-96(61(12)164)120(196)158-35-19-25-79(158)109(185)131-45-87(170)135-74)51-203-205-53-78(144-114(190)92(57(7)8)150-111(187)81-27-21-34-157(81)119(195)70(139-102(178)71(46-159)141-106(75)182)37-62-40-127-64-23-15-14-22-63(62)64)108(184)152-94(59(10)162)116(192)136-65(99(175)137-67(38-82(124)165)97(173)129-44-86(169)134-69)24-18-32-126-121-154-122(197)30-16-17-31-123(122,198)155-121/h14-15,22-23,40,54-61,65-81,90-96,127,159-164,197-198H,16-21,24-39,41-53H2,1-13H3,(H2,124,165)(H2,125,166)(H,128,167)(H,129,173)(H,130,174)(H,131,185)(H,132,188)(H,133,168)(H,134,169)(H,135,170)(H,136,192)(H,137,175)(H,138,181)(H,139,178)(H,140,180)(H,141,182)(H,142,179)(H,143,189)(H,144,190)(H,145,191)(H,146,193)(H,147,171)(H,148,183)(H,149,186)(H,150,187)(H,151,176)(H,152,184)(H,153,177)(H2,126,154,155)/t58-,59-,60-,61-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,90+,91+,92+,93+,94+,95+,96+,122?,123?/m1/s1 > SHRIVTAAUJFUHB-KHBRAYIWSA-N > -8.9 > 3003.1981524 > C123H187N35O41S6 > 3004.4 > 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)CCCNC6=NC7(CCCCC7(N6)O)O)C(C)O)NC(=O)C(NC(=O)C8CCCN8C(=O)C(NC(=O)C(NC5=O)CO)CC9=CNC1=CC=CC=C19)C(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=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)CCCNC1=NC2(CCCCC2(N1)O)O)[C@@H](C)O)O > 1300 > 3002.1947975 > 0 > 205 > 28 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 102 236 6 107 243 6 98 11 6 110 248 6 112 117 5 119 125 5 123 129 5 127 130 5 128 271 6 138 145 8 138 147 8 143 300 6 145 150 8 145 152 8 149 155 5 150 156 8 151 305 5 152 162 8 156 164 8 160 166 5 161 324 5 162 164 8 169 331 6 170 334 5 177 182 5 178 345 6 183 185 5 189 364 5 190 365 6 196 198 5 148 24 5 181 36 6 194 41 5 65 147 8 65 150 8 83 7 3 84 8 3 93 92 5 96 227 6 97 99 5 $$$$