5311058 -OEChem-10101305032D 141145 0 1 0 0 0 0 0999 V2000 7.1962 -2.2733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5862 -1.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 -5.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -2.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.2733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4434 -2.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 4.7566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -3.9092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 -2.7733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2583 -0.7733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1494 -3.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8813 -3.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9434 -2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2583 2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6773 -3.6084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9904 -0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0631 3.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 -4.5933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4536 3.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7524 4.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 -3.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0416 3.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 -4.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4202 5.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7094 4.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3987 5.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2624 -3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5257 -3.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3892 -3.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2370 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5318 -3.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2035 -4.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7670 -3.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -1.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -1.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 2.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5511 -3.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -2.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -0.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -0.2983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -3.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -4.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -4.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 -5.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -1.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -1.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8643 3.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3922 5.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2342 3.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5791 -5.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 -5.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0030 -4.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2276 6.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3161 4.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -1.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8128 5.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 -5.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 -3.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -4.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 45 1 0 0 0 0 35 3 1 6 0 0 0 3114 1 0 0 0 0 4 32 2 0 0 0 0 5 33 2 0 0 0 0 6 37 2 0 0 0 0 7 38 2 0 0 0 0 49 8 1 1 0 0 0 8125 1 0 0 0 0 9 44 2 0 0 0 0 10 50 2 0 0 0 0 11 54 2 0 0 0 0 12 59 2 0 0 0 0 13 69 1 0 0 0 0 13140 1 0 0 0 0 14 26 1 0 0 0 0 14 33 1 0 0 0 0 14 78 1 0 0 0 0 15 27 1 0 0 0 0 15 37 1 0 0 0 0 15 91 1 0 0 0 0 16 28 1 0 0 0 0 16 38 1 0 0 0 0 16 92 1 0 0 0 0 17 32 1 0 0 0 0 40 17 1 1 0 0 0 17 94 1 0 0 0 0 18 31 1 0 0 0 0 18 44 1 0 0 0 0 18 98 1 0 0 0 0 19 39 1 0 0 0 0 19 50 1 0 0 0 0 19108 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20112 1 0 0 0 0 43 21 1 6 0 0 0 21 59 1 0 0 0 0 21113 1 0 0 0 0 22 51 1 0 0 0 0 22122 1 0 0 0 0 22123 1 0 0 0 0 23 54 1 0 0 0 0 23130 1 0 0 0 0 23131 1 0 0 0 0 60 24 1 1 0 0 0 24134 1 0 0 0 0 24135 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 32 1 1 0 0 0 26 75 1 0 0 0 0 27 33 1 0 0 0 0 27 35 1 0 0 0 0 27 76 1 6 0 0 0 28 34 1 1 0 0 0 28 37 1 0 0 0 0 28 77 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 36 1 6 0 0 0 31 38 1 0 0 0 0 31 85 1 0 0 0 0 34 41 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 48 1 0 0 0 0 35 88 1 0 0 0 0 36 42 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 39 44 1 0 0 0 0 39 47 1 1 0 0 0 39 93 1 0 0 0 0 40 49 1 0 0 0 0 40 54 1 0 0 0 0 40 95 1 0 0 0 0 41 51 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 46 1 0 0 0 0 42 52 2 0 0 0 0 43 45 1 0 0 0 0 43 50 1 0 0 0 0 43 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 46 53 1 0 0 0 0 46 56 2 0 0 0 0 47 55 1 0 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 49 57 1 0 0 0 0 49107 1 0 0 0 0 51109 1 0 0 0 0 51110 1 0 0 0 0 52111 1 0 0 0 0 53 58 2 0 0 0 0 55 63 2 0 0 0 0 55 64 1 0 0 0 0 56 61 1 0 0 0 0 56115 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 58119 1 0 0 0 0 59 60 1 0 0 0 0 60 65 1 0 0 0 0 60120 1 0 0 0 0 61 62 2 0 0 0 0 61121 1 0 0 0 0 62124 1 0 0 0 0 63 66 1 0 0 0 0 63126 1 0 0 0 0 64 67 2 0 0 0 0 64127 1 0 0 0 0 65 68 1 0 0 0 0 65128 1 0 0 0 0 65129 1 0 0 0 0 66 69 2 0 0 0 0 66132 1 0 0 0 0 67 69 1 0 0 0 0 67133 1 0 0 0 0 68 70 2 0 0 0 0 68 71 1 0 0 0 0 70 72 1 0 0 0 0 70136 1 0 0 0 0 71 73 2 0 0 0 0 71137 1 0 0 0 0 72 74 2 0 0 0 0 72138 1 0 0 0 0 73 74 1 0 0 0 0 73139 1 0 0 0 0 74141 1 0 0 0 0 M END > 5311058 > 1 > 1930 > 15 > 14 > 16 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADDzl3ga+xvLJkgCoAzV3VACCgCAxIiAI2aG+bJgKdvbCkbOUcAhm9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-10-(3-aminopropyl)-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide > (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-10-(3-aminopropyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide > (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-(3-aminopropyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide > (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-19-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-10-(3-azanylpropyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide > (4R,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-10-(3-aminopropyl)-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-3,3-dimethyl-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide > InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1 > PZWWYAHWHHNCHO-FGHAYEPSSA-N > 0.5 > 1061.446294 > C50H67N11O11S2 > 1062.26408 > CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O > C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O > 426 > 1061.446294 > 0 > 74 > 10 > 0 > 0 > 0 > 0 > 1 > 1000 > 1 5 255 > 40 17 5 20 52 8 20 53 8 43 21 6 60 24 5 26 32 5 27 76 6 28 34 5 35 3 6 31 36 6 39 47 5 42 46 8 42 52 8 46 53 8 46 56 8 53 58 8 55 63 8 55 64 8 56 61 8 58 62 8 61 62 8 63 66 8 64 67 8 66 69 8 67 69 8 68 70 8 68 71 8 70 72 8 71 73 8 72 74 8 73 74 8 49 8 5 $$$$