638315 -OEChem-04291206422D 135137 0 1 0 0 0 0 0999 V2000 11.6146 1.3491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 1.8491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 2.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 6.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -4.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9447 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2845 -0.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 4.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -6.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4088 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 2.8491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 3.7970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 0.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 5.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -1.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -3.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -2.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -1.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -0.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -1.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 6.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -6.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 3.4369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5165 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5165 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 3.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 1.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7212 4.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6723 5.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 6.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 5.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -1.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0046 -1.7112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3466 -2.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8312 6.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 6.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -3.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0198 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6474 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -4.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 -1.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0787 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 5.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6778 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -4.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9447 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 0.3491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2845 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8107 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 5.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -5.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8107 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5428 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5428 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 2.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9101 4.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1230 4.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4517 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1355 2.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3919 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 1.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 3.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 4.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 4.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2919 5.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1471 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3409 5.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 0.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -1.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7926 -1.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9978 -2.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0228 5.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 6.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6396 6.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5519 7.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 7.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 6.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2855 -3.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 -1.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0198 -2.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 4.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -2.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5490 -2.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -3.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -2.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 -1.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0459 -0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1725 -0.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9606 -4.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 -4.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 -1.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 6.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 6.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2604 -0.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4657 -0.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0952 -0.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 -4.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 -4.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3432 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5462 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9572 1.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5587 1.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8097 0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9026 -1.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9437 0.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -0.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -2.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2738 -2.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -0.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 6.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -6.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 -5.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -3.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0797 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9457 -2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 58 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 38 2 0 0 0 0 6 39 2 0 0 0 0 7 48 2 0 0 0 0 8 49 2 0 0 0 0 9 53 2 0 0 0 0 10 60 2 0 0 0 0 11 61 2 0 0 0 0 12 63 2 0 0 0 0 13 64 2 0 0 0 0 14 69 1 0 0 0 0 14135 1 0 0 0 0 15 27 1 0 0 0 0 15 30 1 0 0 0 0 15 32 1 0 0 0 0 16 31 1 0 0 0 0 34 16 1 6 0 0 0 16 78 1 0 0 0 0 17 33 1 0 0 0 0 17 39 1 0 0 0 0 17 85 1 0 0 0 0 18 38 1 0 0 0 0 18 54 1 0 0 0 0 18 98 1 0 0 0 0 19 40 1 0 0 0 0 19 49 1 0 0 0 0 19 99 1 0 0 0 0 20 42 1 0 0 0 0 20 53 1 0 0 0 0 20102 1 0 0 0 0 21 45 1 0 0 0 0 21 48 1 0 0 0 0 21103 1 0 0 0 0 22 52 1 0 0 0 0 22 61 1 0 0 0 0 22122 1 0 0 0 0 59 23 1 1 0 0 0 23123 1 0 0 0 0 23124 1 0 0 0 0 24 60 1 0 0 0 0 24125 1 0 0 0 0 24126 1 0 0 0 0 25 63 1 0 0 0 0 25129 1 0 0 0 0 25130 1 0 0 0 0 26 64 1 0 0 0 0 26131 1 0 0 0 0 26132 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 6 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 33 32 1 6 0 0 0 33 36 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 34 79 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 37 84 1 0 0 0 0 39 40 1 0 0 0 0 40 47 1 1 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 41 50 1 6 0 0 0 41 87 1 0 0 0 0 42 48 1 0 0 0 0 42 88 1 1 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 49 1 0 0 0 0 45 51 1 1 0 0 0 45 95 1 0 0 0 0 46 55 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 47 60 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 51 56 1 0 0 0 0 51107 1 0 0 0 0 51108 1 0 0 0 0 52 53 1 0 0 0 0 52 57 1 6 0 0 0 52109 1 0 0 0 0 54 63 1 0 0 0 0 54110 1 0 0 0 0 54111 1 0 0 0 0 55112 1 0 0 0 0 55113 1 0 0 0 0 55114 1 0 0 0 0 56 64 1 0 0 0 0 56115 1 0 0 0 0 56116 1 0 0 0 0 57 62 1 0 0 0 0 57117 1 0 0 0 0 57118 1 0 0 0 0 58 59 1 0 0 0 0 58119 1 0 0 0 0 58120 1 0 0 0 0 59 61 1 0 0 0 0 59121 1 0 0 0 0 62 65 2 0 0 0 0 62 66 1 0 0 0 0 65 67 1 0 0 0 0 65127 1 0 0 0 0 66 68 2 0 0 0 0 66128 1 0 0 0 0 67 69 2 0 0 0 0 67133 1 0 0 0 0 68 69 1 0 0 0 0 68134 1 0 0 0 0 M END > 638315 > 1 > 1870 > 15 > 12 > 17 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSzF2ASyBoPAAgCIAiFSEAACAAAgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-1-[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > (2S)-1-[[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide > (2S)-1-[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide > (2S)-1-[[(4R,7S,10S,13S,16R,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide > (2S)-1-[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28+,29-,30-,31-,35-/m0/s1 > XNOPRXBHLZRZKH-LRXIPZAASA-N > -2.6 > 1006.436457 > C43H66N12O12S2 > 1007.18734 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > CC[C@H](C)[C@H]1C(=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)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > 450 > 1006.436457 > 0 > 69 > 9 > 0 > 0 > 0 > 0 > 1 > 1001 > 1 5 255 > 34 16 6 59 23 5 27 31 6 33 32 6 40 47 5 41 50 6 42 88 5 45 51 5 52 57 6 62 65 8 62 66 8 65 67 8 66 68 8 67 69 8 68 69 8 $$$$ 439302 -OEChem-04291206422D 135137 0 1 0 0 0 0 0999 V2000 11.6146 1.3491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 1.8491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 2.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 6.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -4.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9447 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2845 -0.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 4.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -6.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4088 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 2.8491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 3.7970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 0.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 5.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -1.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -3.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -2.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -1.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -0.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -1.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 6.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -6.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 3.4369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5165 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5165 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 3.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 1.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7212 4.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6723 5.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 6.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 5.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -1.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0046 -1.7112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3466 -2.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8312 6.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 6.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -3.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0198 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6474 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -4.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 -1.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0787 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 5.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6778 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -4.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9447 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 0.3491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2845 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8107 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 5.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -5.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8107 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5428 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5428 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 2.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9101 4.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1230 4.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4517 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1355 2.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3919 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 1.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 3.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 4.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 4.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2919 5.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1471 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3409 5.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 0.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -1.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7926 -1.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9978 -2.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0228 5.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 6.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6396 6.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5519 7.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 7.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 6.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2855 -3.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 -1.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0198 -2.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 4.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -2.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5490 -2.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -3.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -2.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 -1.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0459 -0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1725 -0.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9606 -4.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 -4.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 -1.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 6.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 6.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2604 -0.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4657 -0.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0952 -0.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 -4.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 -4.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3432 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5462 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9572 1.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5587 1.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8097 0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9026 -1.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9437 0.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -0.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -2.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2738 -2.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -0.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 6.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -6.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 -5.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -3.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0797 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9457 -2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 58 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 38 2 0 0 0 0 6 39 2 0 0 0 0 7 48 2 0 0 0 0 8 49 2 0 0 0 0 9 53 2 0 0 0 0 10 60 2 0 0 0 0 11 61 2 0 0 0 0 12 63 2 0 0 0 0 13 64 2 0 0 0 0 14 69 1 0 0 0 0 14135 1 0 0 0 0 15 27 1 0 0 0 0 15 30 1 0 0 0 0 15 32 1 0 0 0 0 16 31 1 0 0 0 0 34 16 1 6 0 0 0 16 78 1 0 0 0 0 17 33 1 0 0 0 0 17 39 1 0 0 0 0 17 85 1 0 0 0 0 18 38 1 0 0 0 0 18 54 1 0 0 0 0 18 98 1 0 0 0 0 19 40 1 0 0 0 0 19 49 1 0 0 0 0 19 99 1 0 0 0 0 20 42 1 0 0 0 0 20 53 1 0 0 0 0 20102 1 0 0 0 0 21 45 1 0 0 0 0 21 48 1 0 0 0 0 21103 1 0 0 0 0 22 52 1 0 0 0 0 22 61 1 0 0 0 0 22122 1 0 0 0 0 59 23 1 1 0 0 0 23123 1 0 0 0 0 23124 1 0 0 0 0 24 60 1 0 0 0 0 24125 1 0 0 0 0 24126 1 0 0 0 0 25 63 1 0 0 0 0 25129 1 0 0 0 0 25130 1 0 0 0 0 26 64 1 0 0 0 0 26131 1 0 0 0 0 26132 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 6 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 33 32 1 6 0 0 0 33 36 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 34 79 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 37 84 1 0 0 0 0 39 40 1 0 0 0 0 40 47 1 1 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 41 50 1 6 0 0 0 41 87 1 0 0 0 0 42 48 1 0 0 0 0 42 88 1 1 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 49 1 0 0 0 0 45 51 1 1 0 0 0 45 95 1 0 0 0 0 46 55 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 47 60 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 51 56 1 0 0 0 0 51107 1 0 0 0 0 51108 1 0 0 0 0 52 53 1 0 0 0 0 52 57 1 1 0 0 0 52109 1 0 0 0 0 54 63 1 0 0 0 0 54110 1 0 0 0 0 54111 1 0 0 0 0 55112 1 0 0 0 0 55113 1 0 0 0 0 55114 1 0 0 0 0 56 64 1 0 0 0 0 56115 1 0 0 0 0 56116 1 0 0 0 0 57 62 1 0 0 0 0 57117 1 0 0 0 0 57118 1 0 0 0 0 58 59 1 0 0 0 0 58119 1 0 0 0 0 58120 1 0 0 0 0 59 61 1 0 0 0 0 59121 1 0 0 0 0 62 65 2 0 0 0 0 62 66 1 0 0 0 0 65 67 1 0 0 0 0 65127 1 0 0 0 0 66 68 2 0 0 0 0 66128 1 0 0 0 0 67 69 2 0 0 0 0 67133 1 0 0 0 0 68 69 1 0 0 0 0 68134 1 0 0 0 0 M END > 439302 > 1 > 1870 > 15 > 12 > 17 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSzF2ASyBoPAAgCIAiFSEAACAAAgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > (2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide > (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide > (2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide > (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1 > XNOPRXBHLZRZKH-DSZYJQQASA-N > -2.6 > 1006.436457 > C43H66N12O12S2 > 1007.18734 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > CC[C@H](C)[C@H]1C(=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)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > 450 > 1006.436457 > 0 > 69 > 9 > 0 > 0 > 0 > 0 > 1 > 1001 > 1 5 255 > 34 16 6 59 23 5 27 31 6 33 32 6 40 47 5 41 50 6 42 88 5 45 51 5 52 57 5 62 65 8 62 66 8 65 67 8 66 68 8 67 69 8 68 69 8 $$$$ 194531 -OEChem-04291206422D 141143 0 1 0 0 0 0 0999 V2000 11.9760 1.1632 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8420 1.6632 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 1.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5119 1.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 6.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5119 0.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8420 -4.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -3.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3061 -3.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 -0.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4401 0.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1100 -6.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7702 -3.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 2.6632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 3.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2439 0.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 4.9494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2439 -1.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9760 -2.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5741 -3.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5741 -1.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 5.9786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8420 -0.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -1.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -6.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5689 3.2510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8779 4.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8779 4.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1869 3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6178 2.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2439 1.1632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0826 4.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0337 4.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1100 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2416 5.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 5.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -1.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1926 6.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 6.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3660 -1.8971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7080 -2.8368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.1100 -3.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5119 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3812 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8420 -3.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2439 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1100 -4.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0088 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 5.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4401 -1.8368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4401 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0392 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2439 -4.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7080 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3061 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7080 0.1632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6459 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5741 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 5.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1721 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2439 -5.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1721 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0382 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 6.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0382 -3.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9042 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9042 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4719 2.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9427 4.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2715 4.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4844 4.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8131 4.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4969 2.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7533 3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7070 0.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 3.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 4.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 4.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6533 4.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5085 2.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7114 2.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3705 6.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7809 -0.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -1.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3842 5.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 6.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 6.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9133 7.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 6.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 6.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1540 -1.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1830 -2.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6469 -3.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 4.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1134 -2.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9104 -2.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7809 -1.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7706 -1.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3812 -2.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5741 -3.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9760 -2.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4838 -1.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4073 -0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5339 -0.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3220 -4.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7205 -4.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4401 -1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 6.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 6.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6218 -0.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8271 -0.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4566 -0.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0319 -4.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6334 -4.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3186 1.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9201 1.7458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7046 -0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9076 -0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1711 0.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2640 -1.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3051 -0.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8420 -0.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2429 -1.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -2.4568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6352 -3.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0382 -0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 6.2593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 5.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 5.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 6.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 7.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 7.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -6.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8410 -6.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0382 -3.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4411 -1.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3072 -3.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 57 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 38 2 0 0 0 0 6 39 2 0 0 0 0 7 48 2 0 0 0 0 8 49 2 0 0 0 0 9 54 2 0 0 0 0 10 60 2 0 0 0 0 11 61 2 0 0 0 0 12 62 2 0 0 0 0 13 64 2 0 0 0 0 14 71 1 0 0 0 0 14141 1 0 0 0 0 15 27 1 0 0 0 0 15 30 1 0 0 0 0 15 32 1 0 0 0 0 16 31 1 0 0 0 0 34 16 1 6 0 0 0 16 80 1 0 0 0 0 17 33 1 0 0 0 0 17 39 1 0 0 0 0 17 87 1 0 0 0 0 18 38 1 0 0 0 0 18 52 1 0 0 0 0 18 98 1 0 0 0 0 19 40 1 0 0 0 0 19 49 1 0 0 0 0 19101 1 0 0 0 0 20 45 1 0 0 0 0 20 48 1 0 0 0 0 20105 1 0 0 0 0 21 44 1 0 0 0 0 21 54 1 0 0 0 0 21104 1 0 0 0 0 22 53 1 0 0 0 0 22 61 1 0 0 0 0 22124 1 0 0 0 0 23 62 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 59 24 1 1 0 0 0 24125 1 0 0 0 0 24126 1 0 0 0 0 25 60 1 0 0 0 0 25127 1 0 0 0 0 25128 1 0 0 0 0 26 64 1 0 0 0 0 26137 1 0 0 0 0 26138 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 72 1 0 0 0 0 28 29 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 33 32 1 6 0 0 0 33 36 1 0 0 0 0 33 79 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 34 81 1 0 0 0 0 35 37 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 37 86 1 0 0 0 0 39 40 1 0 0 0 0 40 46 1 1 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 44 1 0 0 0 0 43 47 1 0 0 0 0 43 51 1 6 0 0 0 43 95 1 0 0 0 0 44 48 1 0 0 0 0 44 96 1 0 0 0 0 45 49 1 0 0 0 0 45 50 1 1 0 0 0 45 97 1 0 0 0 0 46 60 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 47 55 1 0 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 50 56 1 0 0 0 0 50109 1 0 0 0 0 50110 1 0 0 0 0 51106 1 0 0 0 0 51107 1 0 0 0 0 51108 1 0 0 0 0 52 62 1 0 0 0 0 52112 1 0 0 0 0 52113 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 1 0 0 0 53111 1 0 0 0 0 55114 1 0 0 0 0 55115 1 0 0 0 0 55116 1 0 0 0 0 56 64 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 57 59 1 0 0 0 0 57119 1 0 0 0 0 57120 1 0 0 0 0 58 63 1 0 0 0 0 58121 1 0 0 0 0 58122 1 0 0 0 0 59 61 1 0 0 0 0 59123 1 0 0 0 0 63 65 2 0 0 0 0 63 66 1 0 0 0 0 65 69 1 0 0 0 0 65129 1 0 0 0 0 66 70 2 0 0 0 0 66130 1 0 0 0 0 67131 1 0 0 0 0 67132 1 0 0 0 0 67133 1 0 0 0 0 68134 1 0 0 0 0 68135 1 0 0 0 0 68136 1 0 0 0 0 69 71 2 0 0 0 0 69139 1 0 0 0 0 70 71 1 0 0 0 0 70140 1 0 0 0 0 M END > 194531 > 1 > 1920 > 15 > 11 > 17 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSzF2ASyBoPAAgCIAiFSEAACAAAgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[[2-(dimethylamino)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > 1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide > 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide > 1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide > 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[[2-(dimethylamino)-2-keto-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > InChI=1S/C45H70N12O12S2/c1-7-24(4)37-44(68)50-28(14-15-34(47)59)40(64)52-31(19-35(48)60)41(65)54-32(22-71-70-21-27(46)38(62)51-30(42(66)55-37)18-25-10-12-26(58)13-11-25)45(69)57-16-8-9-33(57)43(67)53-29(17-23(2)3)39(63)49-20-36(61)56(5)6/h10-13,23-24,27-33,37,58H,7-9,14-22,46H2,1-6H3,(H2,47,59)(H2,48,60)(H,49,63)(H,50,68)(H,51,62)(H,52,64)(H,53,67)(H,54,65)(H,55,66)/t24-,27-,28-,29-,30-,31-,32-,33?,37?/m0/s1 > JQKQPWXVFJENAN-DWFTWNDCSA-N > -2 > 1034.467757 > C45H70N12O12S2 > 1035.2405 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N(C)C)CC(=O)N)CCC(=O)N > CC[C@H](C)C1C(=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)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(C)C)CC(=O)N)CCC(=O)N > 427 > 1034.467757 > 0 > 71 > 7 > 2 > 0 > 0 > 0 > 1 > 1001 > 1 5 255 > 34 16 6 59 24 5 27 31 3 33 32 6 40 46 5 43 51 6 44 48 3 45 50 5 53 58 5 63 65 8 63 66 8 65 69 8 66 70 8 69 71 8 70 71 8 $$$$ 167997 -OEChem-04291206422D 142144 0 1 0 0 0 0 0999 V2000 14.1309 0.9832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9970 1.4832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5649 1.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 0.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7023 6.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 -0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9970 -4.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 -3.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4611 -3.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8008 -0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5950 -0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 4.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 -6.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9252 -3.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 7.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 2.4832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0296 3.4311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3989 -0.0168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5434 4.7693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3989 -2.0168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1309 -3.0168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7290 -3.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7290 -1.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9970 -0.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9348 -2.0168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 5.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 -6.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 5.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7238 3.0710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0329 4.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0329 4.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3419 3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7728 2.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3989 0.9832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2376 4.4092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1886 4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 5.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4944 5.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 -1.5168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3476 6.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 6.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5210 -2.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8630 -3.0168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.2649 -3.5168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6668 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5362 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9970 -3.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3989 -3.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2649 -4.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1638 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5950 -2.0168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8002 5.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5950 -3.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1941 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3989 -5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4611 -1.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8008 -1.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 -0.0168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7290 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3271 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3989 -6.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3271 -3.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1931 -1.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 5.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1931 -3.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0591 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0591 -3.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 6.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6269 2.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0977 4.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4264 4.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6393 4.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9681 4.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6519 2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9083 3.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8620 0.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4400 3.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6983 3.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2749 4.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8082 4.6966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6634 1.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8664 1.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8069 5.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9358 -0.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 -2.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5392 5.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9372 6.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1560 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0682 6.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1926 6.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 5.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1315 -2.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5141 -2.4705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8018 -3.8268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4144 4.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2683 -2.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0654 -2.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9358 -1.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9256 -2.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5362 -2.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1309 -2.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7290 -4.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6387 -1.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5623 -0.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6888 -0.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4770 -5.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8755 -4.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5950 -1.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2888 5.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 5.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7767 -0.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9821 -0.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6115 -1.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1868 -4.4342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7883 -5.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4736 0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0750 1.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8596 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0625 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3261 0.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4190 -2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4600 -0.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9970 -1.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3978 -1.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9348 -2.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 6.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7902 -3.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1931 -0.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 -7.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9959 -6.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 5.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 4.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1931 -4.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5961 -1.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4621 -3.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 5.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 58 1 0 0 0 0 3 33 2 0 0 0 0 4 34 2 0 0 0 0 5 40 2 0 0 0 0 6 41 2 0 0 0 0 7 50 2 0 0 0 0 8 51 2 0 0 0 0 9 56 2 0 0 0 0 10 61 2 0 0 0 0 11 63 2 0 0 0 0 12 64 2 0 0 0 0 13 66 2 0 0 0 0 14 72 1 0 0 0 0 14140 1 0 0 0 0 15 73 2 0 0 0 0 16 29 1 0 0 0 0 16 32 1 0 0 0 0 16 34 1 0 0 0 0 17 33 1 0 0 0 0 36 17 1 6 0 0 0 17 82 1 0 0 0 0 18 35 1 0 0 0 0 18 41 1 0 0 0 0 18 89 1 0 0 0 0 19 40 1 0 0 0 0 19 55 1 0 0 0 0 19100 1 0 0 0 0 20 42 1 0 0 0 0 20 51 1 0 0 0 0 20103 1 0 0 0 0 21 47 1 0 0 0 0 21 50 1 0 0 0 0 21106 1 0 0 0 0 22 46 1 0 0 0 0 22 56 1 0 0 0 0 22107 1 0 0 0 0 23 54 1 0 0 0 0 23 63 1 0 0 0 0 23126 1 0 0 0 0 62 24 1 1 0 0 0 24127 1 0 0 0 0 24128 1 0 0 0 0 25 61 1 0 0 0 0 25129 1 0 0 0 0 25130 1 0 0 0 0 26 64 1 0 0 0 0 26 69 1 0 0 0 0 26131 1 0 0 0 0 27 66 1 0 0 0 0 27134 1 0 0 0 0 27135 1 0 0 0 0 28 73 1 0 0 0 0 28141 1 0 0 0 0 28142 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 6 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 35 34 1 6 0 0 0 35 38 1 0 0 0 0 35 81 1 0 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 36 83 1 0 0 0 0 37 39 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 39 88 1 0 0 0 0 41 42 1 0 0 0 0 42 48 1 1 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 45 46 1 0 0 0 0 45 49 1 0 0 0 0 45 53 1 6 0 0 0 45 97 1 0 0 0 0 46 50 1 0 0 0 0 46 98 1 0 0 0 0 47 51 1 0 0 0 0 47 52 1 1 0 0 0 47 99 1 0 0 0 0 48 61 1 0 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 49 57 1 0 0 0 0 49104 1 0 0 0 0 49105 1 0 0 0 0 52 59 1 0 0 0 0 52111 1 0 0 0 0 52112 1 0 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 53110 1 0 0 0 0 54 56 1 0 0 0 0 54 60 1 1 0 0 0 54113 1 0 0 0 0 55 64 1 0 0 0 0 55114 1 0 0 0 0 55115 1 0 0 0 0 57116 1 0 0 0 0 57117 1 0 0 0 0 57118 1 0 0 0 0 58 62 1 0 0 0 0 58121 1 0 0 0 0 58122 1 0 0 0 0 59 66 1 0 0 0 0 59119 1 0 0 0 0 59120 1 0 0 0 0 60 65 1 0 0 0 0 60123 1 0 0 0 0 60124 1 0 0 0 0 62 63 1 0 0 0 0 62125 1 0 0 0 0 65 67 2 0 0 0 0 65 68 1 0 0 0 0 67 70 1 0 0 0 0 67132 1 0 0 0 0 68 71 2 0 0 0 0 68133 1 0 0 0 0 69 73 1 0 0 0 0 69136 1 0 0 0 0 69137 1 0 0 0 0 70 72 2 0 0 0 0 70138 1 0 0 0 0 71 72 1 0 0 0 0 71139 1 0 0 0 0 M END > 167997 > 1 > 2010 > 16 > 13 > 19 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSzF2ASyBoPAAgCIAiFSEAACAAAgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > (2S)-1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide > (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide > (2S)-1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide > (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[[2-[(2-amino-2-keto-ethyl)amino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > InChI=1S/C45H69N13O13S2/c1-5-23(4)37-44(70)52-27(12-13-33(47)60)40(66)54-30(17-34(48)61)41(67)56-31(21-73-72-20-26(46)38(64)53-29(42(68)57-37)16-24-8-10-25(59)11-9-24)45(71)58-14-6-7-32(58)43(69)55-28(15-22(2)3)39(65)51-19-36(63)50-18-35(49)62/h8-11,22-23,26-32,37,59H,5-7,12-21,46H2,1-4H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,63)(H,51,65)(H,52,70)(H,53,64)(H,54,66)(H,55,69)(H,56,67)(H,57,68)/t23-,26-,27-,28-,29-,30-,31-,32-,37?/m0/s1 > SJYQCRGUNFCHAU-RAXIIFOESA-N > -3.2 > 1063.457921 > C45H69N13O13S2 > 1064.23866 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > CC[C@H](C)C1C(=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)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > 479 > 1063.457921 > 0 > 73 > 8 > 1 > 0 > 0 > 0 > 1 > 1001 > 1 5 255 > 36 17 6 62 24 5 29 33 6 35 34 6 42 48 5 45 53 6 46 98 3 47 52 5 54 60 5 65 67 8 65 68 8 67 70 8 68 71 8 70 72 8 71 72 8 $$$$ 53477758 -OEChem-04291206422D 135137 0 1 0 0 0 0 0999 V2000 11.6146 1.3491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 1.8491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 2.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 6.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -4.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9447 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2845 -0.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 4.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -6.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4088 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 2.8491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 3.7970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 0.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 5.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -1.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -3.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -2.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -1.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -0.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -1.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 6.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -6.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 3.4369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5165 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5165 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 3.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 1.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7212 4.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6723 5.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 6.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 5.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -1.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0046 -1.7112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3466 -2.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8312 6.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 6.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -3.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0198 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6474 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -4.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 -1.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0787 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 5.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6778 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -4.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9447 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 0.3491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2845 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8107 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 5.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -5.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8107 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5428 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5428 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0745 2.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9101 4.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1230 4.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4517 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1355 2.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3919 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 1.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 3.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 4.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 4.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2919 5.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1471 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3409 5.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 0.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -1.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7926 -1.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9978 -2.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0228 5.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 6.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6396 6.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5519 7.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 7.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 6.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2855 -3.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 -1.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0198 -2.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 4.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -2.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5490 -2.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -3.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -2.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 -1.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0459 -0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1725 -0.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9606 -4.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 -4.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 -1.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 6.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 6.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2604 -0.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4657 -0.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0952 -0.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 -4.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 -4.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3432 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5462 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9572 1.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5587 1.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8097 0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9026 -1.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9437 0.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -0.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -2.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -0.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2738 -2.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 6.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -6.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 -5.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0797 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -3.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9457 -2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 58 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 38 2 0 0 0 0 6 39 2 0 0 0 0 7 48 2 0 0 0 0 8 49 2 0 0 0 0 9 53 2 0 0 0 0 10 60 2 0 0 0 0 11 61 2 0 0 0 0 12 63 2 0 0 0 0 13 64 2 0 0 0 0 14 69 1 0 0 0 0 14135 1 0 0 0 0 15 27 1 0 0 0 0 15 30 1 0 0 0 0 15 32 1 0 0 0 0 16 31 1 0 0 0 0 34 16 1 6 0 0 0 16 78 1 0 0 0 0 17 33 1 0 0 0 0 17 39 1 0 0 0 0 17 85 1 0 0 0 0 18 38 1 0 0 0 0 18 54 1 0 0 0 0 18 98 1 0 0 0 0 19 40 1 0 0 0 0 19 49 1 0 0 0 0 19 99 1 0 0 0 0 20 42 1 0 0 0 0 20 53 1 0 0 0 0 20102 1 0 0 0 0 21 45 1 0 0 0 0 21 48 1 0 0 0 0 21103 1 0 0 0 0 22 52 1 0 0 0 0 22 61 1 0 0 0 0 22122 1 0 0 0 0 59 23 1 1 0 0 0 23123 1 0 0 0 0 23124 1 0 0 0 0 24 60 1 0 0 0 0 24125 1 0 0 0 0 24126 1 0 0 0 0 25 63 1 0 0 0 0 25129 1 0 0 0 0 25130 1 0 0 0 0 26 64 1 0 0 0 0 26131 1 0 0 0 0 26132 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 33 32 1 6 0 0 0 33 36 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 34 79 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 37 84 1 0 0 0 0 39 40 1 0 0 0 0 40 47 1 1 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 41 50 1 6 0 0 0 41 87 1 0 0 0 0 42 48 1 0 0 0 0 42 88 1 1 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 49 1 0 0 0 0 45 51 1 1 0 0 0 45 95 1 0 0 0 0 46 55 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 47 60 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 51 56 1 0 0 0 0 51107 1 0 0 0 0 51108 1 0 0 0 0 52 53 1 0 0 0 0 52 57 1 1 0 0 0 52109 1 0 0 0 0 54 63 1 0 0 0 0 54110 1 0 0 0 0 54111 1 0 0 0 0 55112 1 0 0 0 0 55113 1 0 0 0 0 55114 1 0 0 0 0 56 64 1 0 0 0 0 56115 1 0 0 0 0 56116 1 0 0 0 0 57 62 1 0 0 0 0 57117 1 0 0 0 0 57118 1 0 0 0 0 58 59 1 0 0 0 0 58119 1 0 0 0 0 58120 1 0 0 0 0 59 61 1 0 0 0 0 59121 1 0 0 0 0 62 65 2 0 0 0 0 62 66 1 0 0 0 0 65 67 1 0 0 0 0 65127 1 0 0 0 0 66 68 2 0 0 0 0 66128 1 0 0 0 0 67 69 2 0 0 0 0 67133 1 0 0 0 0 68 69 1 0 0 0 0 68134 1 0 0 0 0 M END > 53477758 > 1 > 1870 > 15 > 12 > 17 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSzF2ASyBoPAAgCIAiFSEAACAAAgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > 1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide > 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide > 1-[[(4R,7S,10S,13S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide > 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31?,35-/m0/s1 > XNOPRXBHLZRZKH-MQYCRUOZSA-N > -2.6 > 1006.436457 > C43H66N12O12S2 > 1007.18734 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > CC[C@H](C)[C@H]1C(=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)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > 450 > 1006.436457 > 0 > 69 > 8 > 1 > 0 > 0 > 0 > 1 > 1001 > 1 5 255 > 34 16 6 59 23 5 27 70 3 33 32 6 40 47 5 41 50 6 42 88 5 45 51 5 52 57 5 62 65 8 62 66 8 65 67 8 66 68 8 67 69 8 68 69 8 $$$$