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0 0 0 0 196370 1 0 0 0 0 196371 1 0 0 0 0 197198 1 0 0 0 0 198375 1 0 0 0 0 198376 1 0 0 0 0 M END > 52945815 > 1 > 6770 > 47 > 40 > 25 > AAADcfB//gBwAAAAAAAAAAAAAAAAAWLFiwAwAAAAAAAAAFgB8AAAHgQYCAAADTzl3ga/yPPrkgCoAzX3fACCgCCxAiIb+aG4ZJiKcP7A2bGUYAhmtgLYyAe9n8KOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA== > 3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,53R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-oxo-ethyl)-23-(3-guanidinopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyethyl]-26-[(1R)-1-hydroxyethyl]-44-(hydroxymethyl)-41-(1H-indol-3-ylmethyl)-13-isobutyl-4,32,83-triisopropyl-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94,97-nonacosaoxo-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazaheptacyclo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl]propanoic acid > 3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,53R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-oxoethyl)-23-(3-carbamimidamidopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyethyl]-26-[(1R)-1-hydroxyethyl]-44-(hydroxymethyl)-41-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94,97-nonacosaoxo-4,32,83-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazaheptacyclo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl]propanoic acid > 3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,53R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-oxoethyl)-23-(3-carbamimidamidopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyethyl]-26-[(1R)-1-hydroxyethyl]-44-(hydroxymethyl)-41-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94,97-nonacosaoxo-4,32,83-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazaheptacyclo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl]propanoic acid > 3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,53R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-oxoethyl)-23-(3-carbamimidamidopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyethyl]-26-[(1R)-1-hydroxyethyl]-44-(hydroxymethyl)-41-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94,97-nonacosaoxo-4,32,83-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazaheptacyclo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl]propanoic acid > 3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,53R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-azanyl-2-oxidanylidene-ethyl)-23-(3-carbamimidamidopropyl)-44-(hydroxymethyl)-41-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-50,65,74,89-tetrakis[(1S)-1-oxidanylethyl]-26-[(1R)-1-oxidanylethyl]-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94,97-nonacosakis(oxidanylidene)-4,32,83-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazaheptacyclo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl]propanoic acid > 3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,53R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-keto-ethyl)-23-(3-guanidinopropyl)-50,65,74,89-tetrakis[(1S)-1-hydroxyethyl]-26-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-13-isobutyl-4,32,83-triisopropyl-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94,97-nonacosaketo-44-methylol-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazaheptacyclo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl]propionic acid > InChI=1S/C117H180N36O39S6/c1-49(2)32-65-114(190)151-29-18-24-75(151)105(181)144-86(51(5)6)108(184)137-68-43-193-194-44-69-100(176)147-91(56(12)158)113(189)140-71-46-196-197-47-72(141-112(188)90(55(11)157)146-95(171)62(26-27-84(167)168)129-80(163)39-125-93(68)169)101(177)143-85(50(3)4)107(183)127-37-79(162)124-38-82(165)142-88(53(9)155)110(186)139-70(98(174)133-63(34-77(118)160)96(172)149-92(57(13)159)116(192)153-31-17-23-74(153)104(180)126-40-81(164)131-69)45-195-198-48-73(102(178)148-89(54(10)156)111(187)132-61(22-16-28-122-117(120)121)94(170)134-64(35-78(119)161)103(179)150-128-41-83(166)130-65)138-109(185)87(52(7)8)145-106(182)76-25-19-30-152(76)115(191)66(135-97(173)67(42-154)136-99(71)175)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,49-57,61-76,85-92,123,128,154-159H,16-19,22-35,37-48H2,1-13H3,(H2,118,160)(H2,119,161)(H,124,162)(H,125,169)(H,126,180)(H,127,183)(H,129,163)(H,130,166)(H,131,164)(H,132,187)(H,133,174)(H,134,170)(H,135,173)(H,136,175)(H,137,184)(H,138,185)(H,139,186)(H,140,189)(H,141,188)(H,142,165)(H,143,177)(H,144,181)(H,145,182)(H,146,171)(H,147,176)(H,148,178)(H,149,172)(H,150,179)(H,167,168)(H4,120,121,122)/t53-,54+,55-,56-,57-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-,91-,92-/m0/s1 > UXGKDCRTOGQACC-YMWYTIKZSA-N > -11.1 > 2906.1566219 > C117H180N36O39S6 > 2907.3 > 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)NNCC(=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)O)C(C)O)C(C)O)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)NNCC(=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)O)[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)[C@H](C)O)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 > 1300 > 2905.1532671 > 0 > 198 > 29 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 101 106 5 109 118 8 109 123 8 112 110 6 118 125 8 118 129 8 124 132 5 125 134 8 127 135 5 128 137 6 129 138 8 134 141 8 136 144 6 138 141 8 145 152 5 146 148 5 147 160 5 149 158 5 154 161 5 157 165 5 122 16 5 162 166 5 172 170 6 173 177 6 180 178 5 182 185 6 189 192 6 151 24 6 163 31 5 176 35 5 186 38 5 57 123 8 57 125 8 82 83 5 86 87 5 91 94 5 96 103 5 97 105 5 99 100 6 $$$$