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0 0 0 206403 1 0 0 0 0 206404 1 0 0 0 0 208406 1 0 0 0 0 208407 1 0 0 0 0 M END > 53468167 > 1 > 6980 > 46 > 37 > 31 > AAADcfB//gBwAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAABQAAAHgQQCAAADTzl2AayDoPAAgCIAiHSGAACAAAgIAAIiIGOCIgKdj6C0TOUcAAm9hGYmAe936KOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-oxo-ethyl)-43-benzyl-22,28-bis[(1R)-1-hydroxyethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-13,16-diisobutyl-46,85-diisopropyl-19,58-dimethyl-25,40,70-tris[(1S)-1-methylpropyl]-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-oxoethyl)-25,40,70-tris[(2S)-butan-2-yl]-22,28-bis[(1R)-1-hydroxyethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-43-(phenylmethyl)-46,85-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-oxoethyl)-43-benzyl-25,40,70-tris[(2S)-butan-2-yl]-22,28-bis[(1R)-1-hydroxyethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-46,85-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-oxoethyl)-43-benzyl-25,40,70-tris[(2S)-butan-2-yl]-22,28-bis[(1R)-1-hydroxyethyl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaoxo-46,85-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-azanylbutyl)-76,91-bis(2-azanyl-2-oxidanylidene-ethyl)-25,40,70-tris[(2S)-butan-2-yl]-52,94-bis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-19,58-dimethyl-13,16-bis(2-methylpropyl)-22,28-bis[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontakis(oxidanylidene)-43-(phenylmethyl)-46,85-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propanoic acid > 3-[(1R,7R,13S,16S,19S,22S,25S,28S,31R,34S,40S,43S,46S,49R,52S,55S,58S,61R,64S,70S,76S,79S,82R,85S,88S,91S,94S)-88-(4-aminobutyl)-76,91-bis(2-amino-2-keto-ethyl)-43-benzyl-79-(4-hydroxybenzyl)-22,28-bis[(1R)-1-hydroxyethyl]-13,16-diisobutyl-46,85-diisopropyl-3,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,69,72,75,78,81,84,87,90,93,96-triacontaketo-19,58-dimethyl-52,94-dimethylol-25,40,70-tris[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,86,89,92,95-triacontazahexacyclo[47.47.4.47,61.431,82.034,38.064,68]octahectan-55-yl]propionic acid > InChI=1S/C131H203N33O39S6/c1-19-64(12)100-127(199)162-103(69(17)167)128(200)139-68(16)106(178)144-77(44-61(6)7)112(184)145-76(43-60(4)5)107(179)135-49-94(172)140-84-54-204-206-56-86-118(190)138-67(15)105(177)142-75(38-39-97(175)176)110(182)150-83(53-166)117(189)152-88-58-208-205-55-85(141-95(173)50-137-109(84)181)119(191)151-82(52-165)116(188)148-81(48-93(134)171)114(186)143-74(31-25-26-40-132)111(183)157-99(63(10)11)126(198)155-87(120(192)146-78(46-72-34-36-73(169)37-35-72)113(185)147-80(47-92(133)170)108(180)136-51-96(174)156-101(65(13)20-2)130(202)163-41-27-32-90(163)123(195)153-86)57-207-209-59-89(122(194)161-104(70(18)168)129(201)159-100)154-124(196)91-33-28-42-164(91)131(203)102(66(14)21-3)160-115(187)79(45-71-29-23-22-24-30-71)149-125(197)98(62(8)9)158-121(88)193/h22-24,29-30,34-37,60-70,74-91,98-104,165-169H,19-21,25-28,31-33,38-59,132H2,1-18H3,(H2,133,170)(H2,134,171)(H,135,179)(H,136,180)(H,137,181)(H,138,190)(H,139,200)(H,140,172)(H,141,173)(H,142,177)(H,143,186)(H,144,178)(H,145,184)(H,146,192)(H,147,185)(H,148,188)(H,149,197)(H,150,182)(H,151,191)(H,152,189)(H,153,195)(H,154,196)(H,155,198)(H,156,174)(H,157,183)(H,158,193)(H,159,201)(H,160,187)(H,161,194)(H,162,199)(H,175,176)/t64-,65-,66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,98-,99-,100-,101-,102-,103-,104-/m0/s1 > MXEFWJATUFZLFN-YUOFNFQFSA-N > -4.9 > 3055.3273756 > C131H203N33O39S6 > 3056.6 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)C(C)O)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)CC(=O)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CO)NC(=O)CNC2=O)CO)CCC(=O)O)C)CC(C)C)CC(C)C)C)C(C)O > CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CO)NC(=O)CNC2=O)CO)CCC(=O)O)C)CC(C)C)CC(C)C)C)[C@@H](C)O > 1260 > 3054.3240208 > 0 > 209 > 32 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 102 108 5 103 247 5 112 261 5 113 120 8 113 121 8 115 116 5 118 128 5 120 131 8 121 132 8 122 271 5 126 140 5 129 141 5 131 136 8 132 136 8 137 295 6 138 296 6 143 150 5 144 154 5 146 308 6 151 319 5 153 164 5 157 161 6 117 16 6 165 174 8 165 175 8 171 185 6 173 179 6 174 183 8 175 184 8 180 360 5 182 189 6 183 190 8 184 190 8 187 191 6 199 206 6 200 208 6 159 25 5 79 210 6 83 217 6 84 218 6 89 96 5 91 226 6 93 99 5 98 237 5 $$$$