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0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9180 -1.7099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3950 5.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4924 -2.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5111 6.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4941 -2.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 6.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9446 -3.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5454 7.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0917 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4636 8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7467 -4.6510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5797 9.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3374 -5.5171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9463 -3.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 -4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6649 -5.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 -4.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1066 -0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0646 -0.1633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3301 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4979 9.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2467 -5.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5353 -6.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4671 -4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7920 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7988 -7.1360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6140 10.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7250 -6.7940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4157 -4.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8591 -6.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 -7.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4546 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5682 -8.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9927 -3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7853 -7.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7500 -0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1738 -7.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5322 11.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8346 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2956 -8.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9885 -4.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5679 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5696 -7.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 -7.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9806 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4774 -1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8305 -5.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4074 -4.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6857 -8.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 -8.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0650 -9.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7985 2.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9386 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4353 -0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8836 -9.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 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15.4738 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 1.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7661 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5037 3.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9796 4.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1415 -0.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9850 -1.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3338 5.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8578 5.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5047 0.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1103 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1800 -1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5380 4.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0139 5.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0540 -3.1332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3681 7.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8921 6.4578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 -2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 -2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5723 6.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0482 6.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 -3.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4024 8.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9264 7.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 -0.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 0.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3270 -1.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 -3.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6066 7.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0826 8.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3086 -4.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6441 -3.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4367 9.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9607 9.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2834 -6.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 -2.7950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -3.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -4.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 -4.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6717 -4.9198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 -4.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3242 -5.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1159 -5.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6136 0.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6409 9.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1169 9.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 -5.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9413 -6.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2947 -1.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0702 -1.4036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6251 -6.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1544 -7.6438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4710 11.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9951 10.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3239 -6.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9590 -6.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8892 0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9482 -3.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9989 -7.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2275 -8.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7921 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0 0 0 0 35122 1 0 0 0 0 36 39 1 0 0 0 0 36123 1 0 0 0 0 36124 1 0 0 0 0 37 41 1 0 0 0 0 37125 1 0 0 0 0 37126 1 0 0 0 0 38 40 1 0 0 0 0 38127 1 0 0 0 0 38128 1 0 0 0 0 39 42 1 0 0 0 0 39129 1 0 0 0 0 39130 1 0 0 0 0 40 43 1 0 0 0 0 40131 1 0 0 0 0 40132 1 0 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 42 52 1 0 0 0 0 42135 1 0 0 0 0 43 45 1 0 0 0 0 43136 1 0 0 0 0 43137 1 0 0 0 0 44 46 1 1 0 0 0 44 48 1 0 0 0 0 44138 1 0 0 0 0 45 47 1 0 0 0 0 45139 1 0 0 0 0 45140 1 0 0 0 0 46 49 1 0 0 0 0 46141 1 0 0 0 0 46142 1 0 0 0 0 47 50 1 0 0 0 0 47143 1 0 0 0 0 47144 1 0 0 0 0 49 57 1 0 0 0 0 49 58 1 0 0 0 0 49145 1 0 0 0 0 50 53 1 0 0 0 0 50146 1 0 0 0 0 50147 1 0 0 0 0 51 63 1 0 0 0 0 51148 1 0 0 0 0 51149 1 0 0 0 0 53 55 1 0 0 0 0 53152 1 0 0 0 0 53153 1 0 0 0 0 54 59 1 1 0 0 0 54 65 1 0 0 0 0 54154 1 0 0 0 0 55 64 1 0 0 0 0 55156 1 0 0 0 0 55157 1 0 0 0 0 56 60 1 0 0 0 0 56 66 1 1 0 0 0 56158 1 0 0 0 0 57159 1 0 0 0 0 57160 1 0 0 0 0 57161 1 0 0 0 0 58162 1 0 0 0 0 58163 1 0 0 0 0 58164 1 0 0 0 0 59 67 1 0 0 0 0 59165 1 0 0 0 0 59166 1 0 0 0 0 61 62 1 0 0 0 0 62 68 1 0 0 0 0 62167 1 0 0 0 0 64 70 1 0 0 0 0 64168 1 0 0 0 0 64169 1 0 0 0 0 66 75 1 0 0 0 0 66170 1 0 0 0 0 66171 1 0 0 0 0 67 72 1 0 0 0 0 67 76 2 0 0 0 0 68 80 1 0 0 0 0 68172 1 0 0 0 0 68173 1 0 0 0 0 69 74 1 0 0 0 0 69 77 1 1 0 0 0 69175 1 0 0 0 0 70 83 1 0 0 0 0 70177 1 0 0 0 0 70178 1 0 0 0 0 71 79 1 0 0 0 0 71 82 1 1 0 0 0 71179 1 0 0 0 0 72 78 1 0 0 0 0 72 84 2 0 0 0 0 73 81 1 0 0 0 0 73 90 1 0 0 0 0 73181 1 0 0 0 0 75 88 2 0 0 0 0 75 89 1 0 0 0 0 76183 1 0 0 0 0 77 85 1 0 0 0 0 77184 1 0 0 0 0 77185 1 0 0 0 0 78 86 2 0 0 0 0 80 92 2 0 0 0 0 80 93 1 0 0 0 0 81 91 1 0 0 0 0 81187 1 0 0 0 0 81188 1 0 0 0 0 82190 1 0 0 0 0 82191 1 0 0 0 0 83192 1 0 0 0 0 83193 1 0 0 0 0 83194 1 0 0 0 0 84 94 1 0 0 0 0 84195 1 0 0 0 0 85 98 1 0 0 0 0 85196 1 0 0 0 0 85197 1 0 0 0 0 86 95 1 0 0 0 0 86198 1 0 0 0 0 87 99 1 0 0 0 0 88 96 1 0 0 0 0 88199 1 0 0 0 0 89 97 2 0 0 0 0 89200 1 0 0 0 0 91103 2 0 0 0 0 91104 1 0 0 0 0 92100 1 0 0 0 0 92201 1 0 0 0 0 93101 2 0 0 0 0 93202 1 0 0 0 0 94 95 2 0 0 0 0 94203 1 0 0 0 0 95204 1 0 0 0 0 96102 2 0 0 0 0 96205 1 0 0 0 0 97102 1 0 0 0 0 97206 1 0 0 0 0 99207 1 0 0 0 0 99208 1 0 0 0 0 99209 1 0 0 0 0 100105 2 0 0 0 0 100210 1 0 0 0 0 101105 1 0 0 0 0 101211 1 0 0 0 0 103106 1 0 0 0 0 103213 1 0 0 0 0 104107 2 0 0 0 0 104214 1 0 0 0 0 106108 2 0 0 0 0 106216 1 0 0 0 0 107108 1 0 0 0 0 107217 1 0 0 0 0 M END > 70674033 > 1 > 2780 > 17 > 15 > 34 > AAADcfB//gAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQCAAADSzhngY+zvPJkgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOUcAhm9hHY2Aecy+COoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxo-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaoxo-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-azanyl-3-oxidanylidene-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-keto-propyl)-11-(4-hydroxybenzyl)-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methylol-21-myristyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propionic acid > InChI=1S/C80H114N12O16/c1-5-6-7-8-9-10-11-12-13-14-15-19-40-91-41-20-18-25-63(85-75(102)65(83-53(4)94)45-54-26-32-58(95)33-27-54)73(100)88-67(48-57-49-82-62-24-17-16-23-61(57)62)77(104)90-70(51-93)78(105)86-64(38-39-71(81)98)74(101)87-66(46-55-28-34-59(96)35-29-55)76(103)89-68(44-52(2)3)79(106)92(43-22-21-42-91)50-72(99)84-69(80(107)108)47-56-30-36-60(97)37-31-56/h16-17,23-24,26-37,49,52,63-70,82,93,95-97H,5-15,18-22,25,38-48,50-51H2,1-4H3,(H2,81,98)(H,83,94)(H,84,99)(H,85,102)(H,86,105)(H,87,101)(H,88,100)(H,89,103)(H,90,104)(H,107,108)/t63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 > YRSNZSCRERGDMB-ASNOGBRRSA-N > 8 > 1498.84757560 > C80H114N12O16 > 1499.8 > CCCCCCCCCCCCCCN1CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(CCCC1)CC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CO)CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C > CCCCCCCCCCCCCCN1CCCC[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](C(=O)N(CCCC1)CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CO)CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)C > 433 > 1498.84757560 > 0 > 108 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 100 105 8 101 105 8 103 106 8 104 107 8 106 108 8 107 108 8 42 19 6 73 23 6 62 25 5 27 76 8 27 78 8 44 46 5 54 59 5 56 66 5 67 72 8 67 76 8 69 77 5 71 82 5 72 78 8 72 84 8 75 88 8 75 89 8 78 86 8 80 92 8 80 93 8 84 94 8 86 95 8 88 96 8 89 97 8 91 103 8 91 104 8 92 100 8 93 101 8 94 95 8 96 102 8 97 102 8 $$$$