Mrv1652307012118003D 153156 0 0 0 0 999 V2000 11.7148 2.9396 1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9376 2.0676 1.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4661 0.6137 1.2767 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6541 0.3150 2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5472 0.6650 0.1146 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9631 -0.5731 -0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0890 -1.4930 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0577 -1.3136 0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5073 -2.5779 -0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7188 -2.1685 -1.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5551 -1.3242 -1.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4173 -1.9305 -0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7735 -3.0807 -1.2024 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3371 -2.5286 -2.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3972 -1.4137 -2.4731 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0258 -1.6744 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -2.8012 -2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -0.6825 -1.3311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -0.7243 -0.8737 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6090 -1.8805 -0.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0844 -2.1553 1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2955 -1.1476 2.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 -3.2807 1.9087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7512 -2.8255 2.8608 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -2.4036 2.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -3.2790 3.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 -1.1655 2.2910 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9320 0.1014 2.5955 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7742 1.1564 2.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 0.0469 4.0738 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0760 -0.7747 4.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8431 -0.8980 3.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -0.8403 2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 -1.8626 3.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 0.1786 2.2234 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9533 0.8183 3.2831 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8917 -0.0650 3.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3034 2.2122 3.0904 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9953 2.6628 1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3824 2.4852 1.7252 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3432 3.2294 0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8874 -0.3566 1.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6896 -0.4791 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5474 -1.6877 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6193 0.5418 -1.2299 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4440 0.0773 -2.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2445 1.0371 -3.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8731 -0.1422 -2.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4351 -1.1288 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9512 -0.7950 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4743 -1.8088 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4859 -3.1197 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0366 -4.0900 1.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9700 -3.4469 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4586 -2.4436 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 0.5890 -1.7888 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5115 1.6943 -2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 1.7726 -3.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 2.8128 -1.5096 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8406 3.9058 -1.1367 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4672 5.0607 -2.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7074 5.9724 -1.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 4.4237 -3.0973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8433 3.5043 -2.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 3.3883 -2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 4.5324 -1.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 2.2054 -2.1359 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7127 1.4886 -3.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5698 0.9418 -4.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 0.5804 -3.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 1.4665 -0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 0.5976 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 0.9585 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8781 2.4162 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3296 3.2378 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9488 3.9211 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5007 2.4565 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6135 2.0996 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2880 -0.0856 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 1.0990 3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9377 -0.6797 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5931 0.4188 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6677 1.3667 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0575 1.2281 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3987 -0.2113 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4241 -2.0881 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7533 -2.2125 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9552 -0.9572 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2253 -0.7034 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6159 -1.7115 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3558 -3.1978 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8176 -3.0305 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4184 -1.6772 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4564 -3.1288 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9330 -0.4046 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1285 -0.8725 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -1.2224 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8113 -2.3385 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4089 -3.9639 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -3.3587 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 -2.2665 -3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -3.3511 -3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -0.5071 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 -1.0329 -3.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 0.2315 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -0.9249 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 -1.8799 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -2.8059 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -2.6788 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -1.3742 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 -4.0363 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 -3.8541 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -2.8498 3.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -1.1576 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 0.2087 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 0.9264 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -0.4085 4.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 1.0718 4.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -0.2333 5.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -1.7526 4.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 1.0342 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 0.8554 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8062 0.3087 3.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9776 2.4993 3.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3934 2.8732 3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9247 3.1645 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8917 1.7102 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8163 -0.7418 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9904 1.5200 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9091 -0.8494 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8398 1.8081 -3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2499 -0.4353 -3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3806 0.8633 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9711 0.2176 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8771 -1.5683 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0444 -4.2904 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9713 -4.4744 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0443 -2.7453 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 -0.4020 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 2.3974 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8985 3.5937 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 4.1399 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3172 5.5750 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 5.9973 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 3.9526 -3.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9125 5.2187 -3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 2.6889 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 2.2933 -4.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.3896 -3.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -0.1566 -4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 1.2589 -5.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 0.2765 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 1.6228 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 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 1 0 0 0 0 9 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 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 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 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 45 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 67 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 19 1 0 0 0 0 32 27 1 0 0 0 0 55 49 1 0 0 0 0 64 59 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 2 77 1 0 0 0 0 2 78 1 0 0 0 0 3 79 1 6 0 0 0 4 80 1 0 0 0 0 4 81 1 0 0 0 0 4 82 1 0 0 0 0 5 83 1 0 0 0 0 5 84 1 0 0 0 0 6 85 1 6 0 0 0 7 86 1 0 0 0 0 7 87 1 0 0 0 0 7 88 1 0 0 0 0 8 89 1 0 0 0 0 8 90 1 0 0 0 0 9 91 1 0 0 0 0 9 92 1 0 0 0 0 10 93 1 0 0 0 0 10 94 1 0 0 0 0 11 95 1 0 0 0 0 11 96 1 0 0 0 0 12 97 1 0 0 0 0 12 98 1 0 0 0 0 13 99 1 0 0 0 0 13100 1 0 0 0 0 14101 1 0 0 0 0 14102 1 0 0 0 0 15103 1 0 0 0 0 15104 1 0 0 0 0 18105 1 0 0 0 0 19106 1 6 0 0 0 20107 1 0 0 0 0 20108 1 0 0 0 0 21109 1 6 0 0 0 22110 1 0 0 0 0 23111 1 0 0 0 0 23112 1 0 0 0 0 24113 1 0 0 0 0 27114 1 6 0 0 0 28115 1 6 0 0 0 29116 1 0 0 0 0 30117 1 0 0 0 0 30118 1 0 0 0 0 31119 1 0 0 0 0 31120 1 0 0 0 0 35121 1 6 0 0 0 36122 1 1 0 0 0 37123 1 0 0 0 0 38124 1 0 0 0 0 38125 1 0 0 0 0 40126 1 0 0 0 0 40127 1 0 0 0 0 42128 1 0 0 0 0 45129 1 1 0 0 0 46130 1 6 0 0 0 47131 1 0 0 0 0 48132 1 0 0 0 0 48133 1 0 0 0 0 50134 1 0 0 0 0 51135 1 0 0 0 0 53136 1 0 0 0 0 54137 1 0 0 0 0 55138 1 0 0 0 0 56139 1 0 0 0 0 59140 1 1 0 0 0 60141 1 0 0 0 0 60142 1 0 0 0 0 61143 1 6 0 0 0 62144 1 0 0 0 0 63145 1 0 0 0 0 63146 1 0 0 0 0 67147 1 6 0 0 0 68148 1 6 0 0 0 69149 1 0 0 0 0 69150 1 0 0 0 0 69151 1 0 0 0 0 70152 1 0 0 0 0 71153 1 0 0 0 0 M END > NP0005138 > NP-MRD > [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H] > InChI=1S/C50H80N8O15/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(67)53-34-22-32(61)25-52-48(71)44-36(63)18-19-57(44)50(73)43(38(65)24-39(51)66)56-47(70)42(37(64)21-30-14-16-31(60)17-15-30)55-46(69)35-23-33(62)26-58(35)49(72)41(29(4)59)54-45(34)68/h14-17,27-29,32-38,41-44,59-65H,5-13,18-26H2,1-4H3,(H2,51,66)(H,52,71)(H,53,67)(H,54,68)(H,55,69)(H,56,70)/t27-,28+,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1 > ZDGSWUBIMMFISL-IQTRWBIESA-N > C50H80N8O15 > 1033.231 > 1032.574313908 > 15 > 153 > 108.8879074284165 > 0 > 13 > 0 > 0 > (10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-(2-carbamoyl-1-hydroxyethyl)-11,20,25-trihydroxy-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide > 0.81 > -2.696667366999998 > -4.02 > 1 > 4 > 0 > 11.323318548573337 > 9.495583875194514 > -3.0990879250627357 > 370.81999999999994 > 261.9514000000001 > 20 > 0 > 9.82e-02 g/l > (10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-(2-carbamoyl-1-hydroxyethyl)-11,20,25-trihydroxy-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide > 0 > NP0005138 > L-692289 $$$$