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5.5006 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 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 8.6661 -1.7099 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 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 8.8374 -4.6510 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 18.1066 -0.4501 0.0000 C 0 0 0 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 19.0646 -0.1633 0.0000 C 0 0 2 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 16.2467 -5.5171 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 11.7988 -7.1360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2952 0.8098 0.0000 C 0 0 0 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 10.8591 -6.7940 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 8.6514 -7.1075 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 18.4546 -3.4560 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 5.4641 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2532 1.0966 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 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 20.9885 -4.0214 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 20.8305 -5.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4838 2.0696 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 21.4074 -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 8.8836 -9.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4418 2.3564 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 22.1692 1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2652 2.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7892 2.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7551 1.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0531 0.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 1.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3640 0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4693 2.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9453 2.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7232 0.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8180 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4503 1.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5311 0.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2995 4.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8235 3.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5332 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 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 17.1800 -1.1480 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 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 18.9216 -0.7666 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 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 19.2233 1.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6763 0.8458 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 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 17.9482 -3.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7921 -7.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.7909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3859 -0.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6490 -1.4528 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0 0 0 19 58 1 0 0 0 0 19148 1 0 0 0 0 20 51 1 0 0 0 0 20 53 1 0 0 0 0 20152 1 0 0 0 0 21 55 1 0 0 0 0 21 72 1 0 0 0 0 21169 1 0 0 0 0 22 61 1 0 0 0 0 73 22 1 6 0 0 0 22171 1 0 0 0 0 23 65 1 0 0 0 0 23 70 1 0 0 0 0 23177 1 0 0 0 0 24 67 1 0 0 0 0 24 78 1 0 0 0 0 24182 1 0 0 0 0 63 25 1 6 0 0 0 25185 1 0 0 0 0 25186 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26187 1 0 0 0 0 27 96 1 0 0 0 0 27213 1 0 0 0 0 27214 1 0 0 0 0 28 31 1 0 0 0 0 28106 1 0 0 0 0 28107 1 0 0 0 0 29 32 1 0 0 0 0 29108 1 0 0 0 0 29109 1 0 0 0 0 30 33 1 0 0 0 0 30110 1 0 0 0 0 30111 1 0 0 0 0 31 34 1 0 0 0 0 31112 1 0 0 0 0 31113 1 0 0 0 0 32 35 1 0 0 0 0 32114 1 0 0 0 0 32115 1 0 0 0 0 33 36 1 0 0 0 0 33116 1 0 0 0 0 33117 1 0 0 0 0 34 37 1 0 0 0 0 34118 1 0 0 0 0 34119 1 0 0 0 0 35 38 1 0 0 0 0 35120 1 0 0 0 0 35121 1 0 0 0 0 36 40 1 0 0 0 0 36122 1 0 0 0 0 36123 1 0 0 0 0 37 39 1 0 0 0 0 37124 1 0 0 0 0 37125 1 0 0 0 0 38 42 1 0 0 0 0 38126 1 0 0 0 0 38127 1 0 0 0 0 39 41 1 0 0 0 0 39128 1 0 0 0 0 39129 1 0 0 0 0 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0 0 0 0 68 80 1 0 0 0 0 68172 1 0 0 0 0 68173 1 0 0 0 0 69 82 1 0 0 0 0 69174 1 0 0 0 0 69175 1 0 0 0 0 70 78 1 0 0 0 0 70 81 1 1 0 0 0 70176 1 0 0 0 0 71 77 1 0 0 0 0 71 83 2 0 0 0 0 73 79 1 0 0 0 0 73 88 1 0 0 0 0 73178 1 0 0 0 0 74 85 2 0 0 0 0 74 86 1 0 0 0 0 75 84 1 0 0 0 0 75179 1 0 0 0 0 75180 1 0 0 0 0 76181 1 0 0 0 0 77 87 2 0 0 0 0 79 89 1 0 0 0 0 79183 1 0 0 0 0 79184 1 0 0 0 0 80 91 2 0 0 0 0 80 92 1 0 0 0 0 81188 1 0 0 0 0 81189 1 0 0 0 0 82190 1 0 0 0 0 82191 1 0 0 0 0 82192 1 0 0 0 0 83 90 1 0 0 0 0 83193 1 0 0 0 0 84 96 1 0 0 0 0 84194 1 0 0 0 0 84195 1 0 0 0 0 85 94 1 0 0 0 0 85196 1 0 0 0 0 86 95 2 0 0 0 0 86197 1 0 0 0 0 87 93 1 0 0 0 0 87198 1 0 0 0 0 89 98 2 0 0 0 0 89 99 1 0 0 0 0 90 93 2 0 0 0 0 90199 1 0 0 0 0 91100 1 0 0 0 0 91200 1 0 0 0 0 92101 2 0 0 0 0 92201 1 0 0 0 0 93202 1 0 0 0 0 94 97 2 0 0 0 0 94203 1 0 0 0 0 95 97 1 0 0 0 0 95204 1 0 0 0 0 98103 1 0 0 0 0 98206 1 0 0 0 0 99104 2 0 0 0 0 99207 1 0 0 0 0 100102 2 0 0 0 0 100208 1 0 0 0 0 101102 1 0 0 0 0 101209 1 0 0 0 0 103105 2 0 0 0 0 103211 1 0 0 0 0 104105 1 0 0 0 0 104212 1 0 0 0 0 M END > 70674031 > 1 > 2660 > 17 > 15 > 33 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQCAAADSzhngY+zvPJkgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOUcAhm9hHY2Aecy+COoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-amino-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-amino-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-amino-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-amino-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-azanyl-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-amino-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/C78H112N12O15/c1-4-5-6-7-8-9-10-11-12-13-14-18-39-89-40-19-17-24-62(83-71(97)60(79)44-52-25-31-56(92)32-26-52)72(98)86-65(47-55-48-81-61-23-16-15-22-59(55)61)75(101)88-68(50-91)76(102)84-63(37-38-69(80)95)73(99)85-64(45-53-27-33-57(93)34-28-53)74(100)87-66(43-51(2)3)77(103)90(42-21-20-41-89)49-70(96)82-67(78(104)105)46-54-29-35-58(94)36-30-54/h15-16,22-23,25-36,48,51,60,62-68,81,91-94H,4-14,17-21,24,37-47,49-50,79H2,1-3H3,(H2,80,95)(H,82,96)(H,83,97)(H,84,102)(H,85,99)(H,86,98)(H,87,100)(H,88,101)(H,104,105)/t60-,62-,63-,64-,65-,66-,67-,68-/m0/s1 > STHWNMGKXMUWOT-TYDZJYTKSA-N > 7.7 > 1456.83701091 > C78H112N12O15 > 1457.8 > 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)N > 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)N > 430 > 1456.83701091 > 0 > 105 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 100 102 8 101 102 8 103 105 8 104 105 8 42 18 6 73 22 6 63 25 6 26 76 8 26 77 8 43 45 5 53 59 5 55 64 5 66 71 8 66 76 8 67 75 5 70 81 5 71 77 8 71 83 8 74 85 8 74 86 8 77 87 8 80 91 8 80 92 8 83 90 8 85 94 8 86 95 8 87 93 8 89 98 8 89 99 8 90 93 8 91 100 8 92 101 8 94 97 8 95 97 8 98 103 8 99 104 8 $$$$