Mrv1652307042107223D 179187 0 0 0 0 999 V2000 -14.4465 -4.0412 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4900 -4.0288 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3407 -3.2347 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2408 -2.6054 0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3273 -3.1455 -1.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1448 -2.3331 -1.0923 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8450 -2.9946 -1.3509 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9828 -4.4097 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0259 -2.2201 -2.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9155 -0.9794 -1.6713 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9105 -0.1659 -2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1214 0.4385 -1.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6830 0.1297 -1.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0315 -0.5125 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -0.3585 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -1.0726 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.4334 -0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7135 -0.5594 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -0.2342 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 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2.7189 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 3.1040 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2034 -0.1903 -1.9948 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3538 -1.1113 -1.9751 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7446 -1.5101 -3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4968 -0.3691 -1.4087 N 0 0 1 0 0 0 0 0 0 0 0 0 -15.3088 -3.3794 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8340 -5.0624 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9604 -3.6765 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4931 -3.7073 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2108 -1.9205 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2686 -2.9863 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7379 -4.5575 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0385 -4.8241 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2993 -5.0574 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8957 -1.0259 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4877 -0.0200 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 0.9813 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -0.6543 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -1.2171 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -1.4569 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0413 -1.9829 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -0.4328 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 0.6762 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 -1.5991 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.9923 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 1.6633 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 1.4161 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 0.7381 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 -1.8638 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 -1.5265 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 -0.4765 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 -0.9845 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 -1.8075 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3566 -3.3755 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 -0.5844 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2572 -1.7596 4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7104 -0.8057 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1865 0.2038 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9999 -1.2588 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5724 -1.3837 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0548 0.0309 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5770 0.4401 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4775 1.4003 2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3693 2.7340 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9184 2.2017 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 3.5277 2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2495 3.4523 3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2956 2.3838 4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3346 -3.6874 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8754 -4.3000 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2249 -2.5887 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8281 -3.3204 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3026 -1.2553 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 -5.1202 -5.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 -4.8618 -4.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 -4.0512 -6.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 -0.0766 -3.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3134 0.0371 -4.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 1.4998 -4.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 1.3047 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 3.2211 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 3.5326 -3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 3.4929 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 1.9443 -3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 4.6098 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 4.4057 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 3.7606 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 3.6683 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 3.6550 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 2.0813 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 1.0491 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 2.5304 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 3.1713 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 3.7418 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 0.7343 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 0.1404 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 1.0644 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 0.7802 5.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 -0.4708 4.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 -1.3382 8.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1776 -0.7277 6.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9822 0.3835 7.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8416 2.3561 4.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0487 4.0869 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7861 1.8613 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9655 1.2698 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0250 3.7465 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6251 3.0036 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8762 3.1504 -2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 1.6276 -3.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2508 0.6257 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0541 0.2497 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8430 -1.5992 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3954 -0.7249 -4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2489 -2.4485 -3.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5235 0.5421 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3500 -0.8875 -1.7478 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 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 7 8 1 0 0 0 0 7 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 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 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 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 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 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 25 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 21 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 6 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 67 66 1 1 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 69 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 67 82 1 0 0 0 0 82 83 2 0 0 0 0 10 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 1 0 0 0 85 6 1 0 0 0 0 80 12 1 0 0 0 0 59 17 1 0 0 0 0 82 63 1 0 0 0 0 58 20 1 0 0 0 0 78 67 1 0 0 0 0 52 23 1 0 0 0 0 44 27 1 0 0 0 0 41 33 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 1 90 1 0 0 0 0 5 91 1 0 0 0 0 6 92 1 1 0 0 0 7 93 1 1 0 0 0 8 94 1 0 0 0 0 8 95 1 0 0 0 0 8 96 1 0 0 0 0 10 97 1 1 0 0 0 12 98 1 1 0 0 0 13 99 1 0 0 0 0 13100 1 0 0 0 0 14101 1 0 0 0 0 16102 1 0 0 0 0 16103 1 0 0 0 0 16104 1 0 0 0 0 17105 1 6 0 0 0 18106 1 0 0 0 0 19107 1 0 0 0 0 20108 1 6 0 0 0 21109 1 1 0 0 0 23110 1 1 0 0 0 24111 1 0 0 0 0 24112 1 0 0 0 0 25113 1 1 0 0 0 27114 1 1 0 0 0 28115 1 0 0 0 0 28116 1 0 0 0 0 29117 1 1 0 0 0 30118 1 0 0 0 0 31119 1 6 0 0 0 33120 1 6 0 0 0 34121 1 0 0 0 0 34122 1 0 0 0 0 35123 1 6 0 0 0 36124 1 0 0 0 0 37125 1 1 0 0 0 38126 1 0 0 0 0 39127 1 6 0 0 0 40128 1 0 0 0 0 40129 1 0 0 0 0 40130 1 0 0 0 0 42131 1 1 0 0 0 43132 1 0 0 0 0 43133 1 0 0 0 0 43134 1 0 0 0 0 45135 1 1 0 0 0 48136 1 0 0 0 0 48137 1 0 0 0 0 48138 1 0 0 0 0 50139 1 6 0 0 0 51140 1 0 0 0 0 51141 1 0 0 0 0 51142 1 0 0 0 0 53143 1 6 0 0 0 54144 1 0 0 0 0 54145 1 0 0 0 0 54146 1 0 0 0 0 55147 1 0 0 0 0 55148 1 0 0 0 0 56149 1 1 0 0 0 57150 1 0 0 0 0 57151 1 0 0 0 0 57152 1 0 0 0 0 58153 1 1 0 0 0 60154 1 0 0 0 0 60155 1 0 0 0 0 60156 1 0 0 0 0 62157 1 0 0 0 0 68158 1 0 0 0 0 68159 1 0 0 0 0 70160 1 0 0 0 0 71161 1 0 0 0 0 73162 1 0 0 0 0 73163 1 0 0 0 0 73164 1 0 0 0 0 75165 1 0 0 0 0 76166 1 1 0 0 0 77167 1 0 0 0 0 78168 1 6 0 0 0 79169 1 0 0 0 0 81170 1 0 0 0 0 81171 1 0 0 0 0 81172 1 0 0 0 0 84173 1 0 0 0 0 84174 1 0 0 0 0 86175 1 0 0 0 0 86176 1 0 0 0 0 86177 1 0 0 0 0 87178 1 0 0 0 0 87179 1 0 0 0 0 M END > NP0016563 > NP-MRD > [H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])C(\C([H])=C(/[H])C(=O)C([H])([H])[H])=C([H])[C@]([H])(O[H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H] > InChI=1S/C64H92N2O21/c1-28-14-19-45(83-50-27-62(11,65)57(36(9)81-50)66-61(76)77-13)29(2)21-41-42(69)22-38(16-15-32(5)67)26-64(41)59(74)51(60(75)87-64)58(73)63(12)40(28)18-17-39-52(63)30(3)20-31(4)54(39)85-49-25-46(56(35(8)80-49)82-37(10)68)84-47-24-44(71)55(34(7)79-47)86-48-23-43(70)53(72)33(6)78-48/h14-18,21-22,30-31,33-36,39-50,52-57,69-73H,19-20,23-27,65H2,1-13H3,(H,66,76)/b16-15+,28-14-,29-21-,58-51-/t30-,31-,33-,34-,35-,36+,39-,40-,41+,42-,43+,44+,45-,46+,47-,48+,49-,50-,52+,53-,54-,55-,56-,57-,62-,63+,64-/m0/s1 > ATZHBDZFNNAOCA-KUBZGUODSA-N > C64H92N2O21 > 1225.433 > 1224.61925799 > 19 > 179 > 133.94672638348408 > 0 > 7 > 0 > 0 > (2S,3S,4R,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,4R,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate > 2.83 > 2.6324119327512863 > -4.88 > 1 > 9 > 0 > 13.002647945222563 > 3.4209275790796903 > 9.479449607916495 > 326.0799999999999 > 313.46790000000004 > 14 > 0 > 1.61e-02 g/l > (2S,3S,4R,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(1E)-3-oxobut-1-en-1-yl]-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,4R,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate > 0 > NP0016563 > Microsporanate F $$$$