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0 0 0 0 0 0 0 0 0 16.4606 -1.8651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 4.1349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 -3.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9965 -2.8651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9965 -1.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1972 4.1349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4651 3.6349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8626 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -3.3651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4651 2.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8626 -3.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -4.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1972 5.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1305 -2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 3.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7286 -1.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1305 -4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 4.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4961 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2336 -5.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 4.1349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0632 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5946 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5176 0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6913 2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2121 -6.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0383 -4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 5.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3985 -3.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1639 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5657 -6.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 3.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 -2.8651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9292 5.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 6.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2069 -0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5227 -7.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8532 -0.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8747 -0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8764 -7.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8549 -7.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 7.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 -1.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 6.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 5.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 6.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 3.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 7.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 6.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.1349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 5.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 6.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4596 -2.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7845 -1.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3860 -1.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1972 3.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0021 3.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2611 -0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4640 -0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -2.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6772 2.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0757 2.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6675 -3.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6539 -4.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0524 -4.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6001 3.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9851 5.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5866 5.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3301 -2.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1271 -2.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8681 4.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9354 -2.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2700 4.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9931 -0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1961 -0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1360 3.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5635 3.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1662 -3.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3437 5.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9451 5.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4079 1.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3218 -5.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7706 0.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9591 -6.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 -3.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 4.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5263 6.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6002 -0.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1294 -7.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2673 -1.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9976 -1.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4606 -2.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 -1.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4623 -8.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0475 -8.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3322 5.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 7.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1430 -1.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 -1.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4040 4.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 4.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4040 6.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 -3.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2034 -3.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 5.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 7.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 6.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 4.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 -1.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6613 7.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 5.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 5.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 5.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 5.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 7.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 2 35 2 0 0 0 0 3 36 2 0 0 0 0 4 40 2 0 0 0 0 5 51 2 0 0 0 0 6 54 2 0 0 0 0 7 67 1 0 0 0 0 7140 1 0 0 0 0 8 68 1 0 0 0 0 8141 1 0 0 0 0 9 74 2 0 0 0 0 10 79 1 0 0 0 0 10146 1 0 0 0 0 11 79 2 0 0 0 0 12 80 1 0 0 0 0 12147 1 0 0 0 0 13 80 2 0 0 0 0 25 14 1 1 0 0 0 14 35 1 0 0 0 0 14 91 1 0 0 0 0 27 15 1 6 0 0 0 15 32 1 0 0 0 0 15 94 1 0 0 0 0 28 16 1 1 0 0 0 16 36 1 0 0 0 0 16 99 1 0 0 0 0 30 17 1 6 0 0 0 17 51 1 0 0 0 0 17100 1 0 0 0 0 18 40 1 0 0 0 0 43 18 1 6 0 0 0 18104 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19109 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20110 1 0 0 0 0 21 45 1 0 0 0 0 21119 1 0 0 0 0 21120 1 0 0 0 0 22 54 1 0 0 0 0 22 71 1 0 0 0 0 22128 1 0 0 0 0 55 23 1 1 0 0 0 23133 1 0 0 0 0 23134 1 0 0 0 0 24 74 1 0 0 0 0 76 24 1 6 0 0 0 24139 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 81 1 0 0 0 0 26 29 1 0 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 27 34 1 0 0 0 0 27 36 1 0 0 0 0 27 84 1 0 0 0 0 28 31 1 0 0 0 0 28 40 1 0 0 0 0 28 85 1 0 0 0 0 29 37 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 30 88 1 0 0 0 0 31 38 1 0 0 0 0 31 89 1 0 0 0 0 31 90 1 0 0 0 0 33 39 1 0 0 0 0 33 92 1 0 0 0 0 33 93 1 0 0 0 0 34 44 1 0 0 0 0 34 95 1 0 0 0 0 34 96 1 0 0 0 0 37 45 1 0 0 0 0 37 97 1 0 0 0 0 37 98 1 0 0 0 0 38 41 1 0 0 0 0 38 47 2 0 0 0 0 39 42 1 0 0 0 0 39 49 2 0 0 0 0 41 46 1 0 0 0 0 41 52 2 0 0 0 0 42 48 1 0 0 0 0 42 53 2 0 0 0 0 43 50 1 0 0 0 0 43 54 1 0 0 0 0 43101 1 0 0 0 0 44 56 2 0 0 0 0 44 57 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 46 58 2 0 0 0 0 47105 1 0 0 0 0 48 59 2 0 0 0 0 49106 1 0 0 0 0 50 60 1 0 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 51 55 1 0 0 0 0 52 61 1 0 0 0 0 52111 1 0 0 0 0 53 63 1 0 0 0 0 53112 1 0 0 0 0 55 67 1 0 0 0 0 55113 1 0 0 0 0 56 65 1 0 0 0 0 56114 1 0 0 0 0 57 66 2 0 0 0 0 57115 1 0 0 0 0 58 62 1 0 0 0 0 58116 1 0 0 0 0 59 64 1 0 0 0 0 59117 1 0 0 0 0 60 69 2 0 0 0 0 60 70 1 0 0 0 0 61 62 2 0 0 0 0 61118 1 0 0 0 0 62121 1 0 0 0 0 63 64 2 0 0 0 0 63122 1 0 0 0 0 64123 1 0 0 0 0 65 68 2 0 0 0 0 65124 1 0 0 0 0 66 68 1 0 0 0 0 66125 1 0 0 0 0 67126 1 0 0 0 0 67127 1 0 0 0 0 69 72 1 0 0 0 0 69129 1 0 0 0 0 70 73 2 0 0 0 0 70130 1 0 0 0 0 71 74 1 0 0 0 0 71131 1 0 0 0 0 71132 1 0 0 0 0 72 75 2 0 0 0 0 72135 1 0 0 0 0 73 75 1 0 0 0 0 73136 1 0 0 0 0 75137 1 0 0 0 0 76 77 1 0 0 0 0 76 79 1 0 0 0 0 76138 1 0 0 0 0 77 78 1 0 0 0 0 77142 1 0 0 0 0 77143 1 0 0 0 0 78 80 1 0 0 0 0 78144 1 0 0 0 0 78145 1 0 0 0 0 M END > 71470613 > 1 > 2070 > 15 > 15 > 31 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/gAAHgAQCAAADCzhngY8zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOUcAhm9hHY2Ae87+COoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]pentanedioic acid > (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]pentanedioic acid > (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid > (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid > (2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]pentanedioic acid > (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]glutaric acid > InChI=1S/C56H67N11O13/c57-23-9-8-16-42(63-54(77)46(64-50(73)39(58)31-68)26-34-28-59-40-14-6-4-12-37(34)40)52(75)66-45(25-33-17-19-36(69)20-18-33)53(76)67-47(27-35-29-60-41-15-7-5-13-38(35)41)55(78)65-44(24-32-10-2-1-3-11-32)51(74)61-30-48(70)62-43(56(79)80)21-22-49(71)72/h1-7,10-15,17-20,28-29,39,42-47,59-60,68-69H,8-9,16,21-27,30-31,57-58H2,(H,61,74)(H,62,70)(H,63,77)(H,64,73)(H,65,78)(H,66,75)(H,67,76)(H,71,72)(H,79,80)/t39-,42-,43-,44-,45-,46-,47-/m0/s1 > XCJBWIARWRALIX-CQQSQEPSSA-N > -3 > 1101.49198123 > C56H67N11O13 > 1102.2 > C1=CC=C(C=C1)CC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CO)N > C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CO)N > 402 > 1101.49198123 > 0 > 80 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 25 14 5 27 15 6 28 16 5 30 17 6 43 18 6 19 46 8 19 47 8 20 48 8 20 49 8 55 23 5 76 24 6 38 41 8 38 47 8 39 42 8 39 49 8 41 46 8 41 52 8 42 48 8 42 53 8 44 56 8 44 57 8 46 58 8 48 59 8 52 61 8 53 63 8 56 65 8 57 66 8 58 62 8 59 64 8 60 69 8 60 70 8 61 62 8 63 64 8 65 68 8 66 68 8 69 72 8 70 73 8 72 75 8 73 75 8 $$$$