Mrv1652307012118003D 144146 0 0 0 0 999 V2000 -5.2478 -5.6778 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -4.8703 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -3.5856 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 -3.6008 0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4435 -2.3063 -1.0688 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7022 -1.7248 -1.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2583 -2.4474 -2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 -0.2788 -1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -0.0496 -2.7241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0764 0.8182 -1.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 1.0593 0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5615 0.8382 0.7786 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8302 1.0473 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0689 2.3020 2.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 2.4200 4.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3930 1.3260 4.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6807 1.5096 6.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1570 0.0733 4.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8770 -0.0511 3.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 0.3252 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 -0.7991 1.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 0.7766 1.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 2.1302 1.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1176 2.6047 2.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 1.8711 3.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 3.8758 3.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 2.1551 2.0136 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2131 3.3963 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 4.4832 2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 3.5047 0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 3.0306 -0.5061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5260 3.3571 -1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7075 4.8549 -0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7384 5.6142 -1.8282 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8608 5.2286 -3.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 6.1517 -4.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 7.4919 -3.7745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 5.7452 -5.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 1.5883 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 1.3153 -1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 0.5020 -0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 0.0356 -0.8360 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8955 -0.2827 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 0.4863 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 0.2557 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 -0.8469 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 1.0525 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2684 1.1435 2.0316 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4178 1.8360 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8533 0.3036 3.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2282 -1.1019 2.8688 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2545 -1.3358 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8431 -1.6352 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8068 -1.8495 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1570 -1.7708 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5584 -1.4704 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5995 -1.2628 2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 0.4326 4.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9683 1.0910 5.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -1.1327 -1.7777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7019 -0.6530 -2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -2.3152 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -2.2064 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -3.5885 -1.6222 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -3.8837 -2.7417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7078 -4.7934 -3.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 -5.2143 -3.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -5.2157 -4.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -4.6037 -2.2884 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4421 -4.2033 -3.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5112 -5.2259 -3.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 -6.0903 -4.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 -5.3293 -2.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -5.9969 -2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 -5.3779 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6321 -6.6505 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 -1.7208 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 -1.8799 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0474 -1.7338 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7929 -3.3362 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5176 -2.5502 -3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5099 1.5687 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0042 2.1870 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9538 -0.1406 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1966 1.6265 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0240 3.1371 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5333 3.4233 4.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7058 0.6740 6.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1967 -0.7895 5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7247 -1.0755 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 0.1052 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 2.8108 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 4.0775 4.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 2.0081 3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 1.2361 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 3.9803 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 3.5834 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 2.9725 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 2.9452 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 5.2201 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 5.1383 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 6.6992 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 5.5694 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 8.2010 -3.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 7.8083 -3.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 5.7833 -5.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 5.4309 -5.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -0.0795 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 0.8243 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -1.1362 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 1.3409 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -0.7427 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -0.9837 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -1.8509 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 1.9182 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 2.1333 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 2.0788 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9953 2.7560 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8821 1.1728 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8863 0.8584 3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7639 -1.5178 3.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 -1.7747 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8021 -1.7158 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4616 -2.0814 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9148 -1.9314 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6243 -1.3944 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -1.0286 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9420 0.5819 5.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4164 1.1208 6.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 2.1391 4.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 -1.3730 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 -1.0886 -3.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 0.4339 -2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -0.7457 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -4.4522 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -3.0272 -3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 -6.1524 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 -5.6796 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -4.1885 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -3.1786 -3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 -4.1655 -4.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5408 -6.2649 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 -6.9764 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 -5.3935 -3.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 3 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 31 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 50 58 1 0 0 0 0 58 59 1 0 0 0 0 42 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 65 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 73 2 1 0 0 0 0 19 13 1 0 0 0 0 57 52 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 5 77 1 0 0 0 0 6 78 1 1 0 0 0 7 79 1 0 0 0 0 7 80 1 0 0 0 0 7 81 1 0 0 0 0 10 82 1 0 0 0 0 11 83 1 6 0 0 0 12 84 1 0 0 0 0 12 85 1 0 0 0 0 14 86 1 0 0 0 0 15 87 1 0 0 0 0 17 88 1 0 0 0 0 18 89 1 0 0 0 0 19 90 1 0 0 0 0 22 91 1 0 0 0 0 23 92 1 6 0 0 0 26 93 1 0 0 0 0 27 94 1 0 0 0 0 27 95 1 0 0 0 0 30 96 1 0 0 0 0 31 97 1 6 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 34103 1 0 0 0 0 37104 1 0 0 0 0 37105 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 41108 1 0 0 0 0 42109 1 6 0 0 0 43110 1 0 0 0 0 44111 1 0 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 46114 1 0 0 0 0 47115 1 0 0 0 0 48116 1 1 0 0 0 49117 1 0 0 0 0 49118 1 0 0 0 0 49119 1 0 0 0 0 50120 1 1 0 0 0 51121 1 0 0 0 0 51122 1 0 0 0 0 53123 1 0 0 0 0 54124 1 0 0 0 0 55125 1 0 0 0 0 56126 1 0 0 0 0 57127 1 0 0 0 0 59128 1 0 0 0 0 59129 1 0 0 0 0 59130 1 0 0 0 0 60131 1 6 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 61134 1 0 0 0 0 64135 1 0 0 0 0 65136 1 6 0 0 0 68137 1 0 0 0 0 69138 1 0 0 0 0 69139 1 0 0 0 0 70140 1 0 0 0 0 70141 1 0 0 0 0 74142 1 0 0 0 0 74143 1 0 0 0 0 74144 1 0 0 0 0 M END > NP0005125 > NP-MRD > [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] > InChI=1S/C51H70N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-20,24,29-31,36-41,62H,5,11,14,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1 > QZMBFAWAEGLVMI-XAIZWMDNSA-N > C51H70N10O13 > 1031.178 > 1030.512382354 > 16 > 144 > 108.98179519843256 > 0 > 11 > 0 > 0 > (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 1.40 > -1.8697306999030323 > -5.02 > 1 > 3 > -1 > 3.634880406298136 > 3.03270786813358 > 10.863279985052747 > 363.36999999999995 > 271.6335000000001 > 15 > 0 > 9.92e-03 g/l > (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 0 > NP0005125 > [D-Asp3]MC-YR $$$$