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O 0 0 0 0 0 0 0 0 0 0 0 0 13.6141 2.0831 -0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9525 2.6408 1.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9915 3.5506 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7702 0.5805 -0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0871 0.2182 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1802 0.0183 -1.3501 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4519 -1.2912 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7145 -2.2539 0.7468 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6855 -2.3888 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2516 -2.9234 -0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -2.1230 1.1226 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0334 -2.5476 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -3.0897 0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1958 -0.1200 -2.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0840 -0.0356 -3.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1001 -1.1154 -2.6966 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3726 -0.9569 -3.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5522 -1.0511 -4.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6461 -0.6749 -2.4816 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2838 0.5190 -2.9722 N 0 0 0 0 0 0 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-1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 -2.8060 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 0.0430 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9358 -1.2235 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1023 -1.1058 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 0.9360 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 -0.2788 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6299 1.2373 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 1.3227 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 2.1564 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6649 -1.0803 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3172 0.4159 3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7232 1.6511 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8894 0.3245 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8320 -1.0767 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1192 -0.1796 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5814 2.2746 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9921 4.1541 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4531 4.5258 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8161 3.2698 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2184 2.4568 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9101 3.0660 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7458 4.3880 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2870 3.8971 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1658 0.1747 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4092 0.2335 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5168 0.6173 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8449 -1.7317 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -2.8580 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6957 -2.0669 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7616 -3.5049 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3651 -1.8849 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5302 -3.2207 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 -1.7262 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -1.9948 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 -3.6140 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 -2.3473 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -3.0774 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5794 0.8723 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9367 -1.0462 -3.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 0.5138 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5628 0.5414 -4.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6822 -2.1116 -2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5847 -0.7703 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3309 -1.5325 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3570 0.5230 -4.0490 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 9 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 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 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 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 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 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 55 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 36 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 27 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 5 1 0 0 0 0 22 10 1 0 0 0 0 67 57 1 0 0 0 0 1 84 1 0 0 0 0 1 85 1 0 0 0 0 1 86 1 0 0 0 0 2 87 1 0 0 0 0 2 88 1 0 0 0 0 3 89 1 6 0 0 0 4 90 1 0 0 0 0 4 91 1 0 0 0 0 4 92 1 0 0 0 0 5 93 1 1 0 0 0 6 94 1 0 0 0 0 9 95 1 1 0 0 0 11 96 1 0 0 0 0 17 97 1 0 0 0 0 19 98 1 0 0 0 0 19 99 1 0 0 0 0 19100 1 0 0 0 0 21101 1 0 0 0 0 24102 1 0 0 0 0 27103 1 1 0 0 0 28104 1 0 0 0 0 31105 1 6 0 0 0 32106 1 0 0 0 0 32107 1 0 0 0 0 32108 1 0 0 0 0 33109 1 0 0 0 0 36110 1 1 0 0 0 37111 1 0 0 0 0 40112 1 0 0 0 0 40113 1 0 0 0 0 43114 1 1 0 0 0 44115 1 0 0 0 0 44116 1 0 0 0 0 44117 1 0 0 0 0 45118 1 0 0 0 0 45119 1 0 0 0 0 46120 1 6 0 0 0 47121 1 0 0 0 0 47122 1 0 0 0 0 47123 1 0 0 0 0 48124 1 0 0 0 0 48125 1 0 0 0 0 49126 1 6 0 0 0 50127 1 0 0 0 0 50128 1 0 0 0 0 50129 1 0 0 0 0 51130 1 1 0 0 0 52131 1 0 0 0 0 53132 1 1 0 0 0 54133 1 0 0 0 0 54134 1 0 0 0 0 54135 1 0 0 0 0 55136 1 6 0 0 0 57137 1 6 0 0 0 59138 1 1 0 0 0 60139 1 0 0 0 0 60140 1 0 0 0 0 61141 1 0 0 0 0 62142 1 6 0 0 0 64143 1 0 0 0 0 64144 1 0 0 0 0 64145 1 0 0 0 0 65146 1 1 0 0 0 66147 1 0 0 0 0 67148 1 6 0 0 0 68149 1 0 0 0 0 69150 1 1 0 0 0 70151 1 0 0 0 0 70152 1 0 0 0 0 70153 1 0 0 0 0 71154 1 0 0 0 0 72155 1 1 0 0 0 73156 1 0 0 0 0 73157 1 0 0 0 0 73158 1 0 0 0 0 74159 1 0 0 0 0 75160 1 1 0 0 0 76161 1 0 0 0 0 76162 1 0 0 0 0 76163 1 0 0 0 0 77164 1 0 0 0 0 80165 1 0 0 0 0 80166 1 0 0 0 0 81167 1 0 0 0 0 M END > NP0017081 > NP-MRD > [H]OC1=C(Cl)C(=C([H])C(O[S](=O)(=O)O[H])=C1C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C52H84ClN7O22S/c1-13-21(3)37-48(72)54-18-35(66)55-26(8)38(49(73)60-40(51(75)58-37)30-16-32(82-83(76,77)78)24(6)42(68)36(30)53)59-47(71)27(9)56-50(74)39(28(10)62)57-34(65)17-31(64)22(4)14-20(2)15-23(5)41(67)25(7)45(29(11)63)81-52-44(70)43(69)46(79-12)33(19-61)80-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,67-70H,13-15,17-19H2,1-12H3,(H,54,72)(H,55,66)(H,56,74)(H,57,65)(H,58,75)(H,59,71)(H,60,73)(H,76,77,78)/t20-,21-,22-,23+,25-,26+,27-,28+,29-,33+,37-,38+,39+,40+,41-,43+,44+,45+,46+,52+/m0/s1 > SLDMXMFVHHHMOO-WMEDMEPBSA-N > C52H84ClN7O22S > 1226.78 > 1225.5078662 > 21 > 167 > 123.61222270796642 > 0 > 15 > 0 > 0 > {5-[(2R,5S,11R,12R)-5-[(2S)-butan-2-yl]-12-[(2S)-2-[(2R,3R)-2-[(4S,6R,8R,9S,10S,11R,12S)-11-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamido]-3-hydroxybutanamido]propanamido]-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-2-yl]-4-chloro-3-hydroxy-2-methylphenyl}oxidanesulfonic acid > 0.91 > -1.5753888220000014 > -3.89 > 1 > 3 > -1 > 7.756194601377983 > -2.355044042014499 > -6.788098603052082 > 453.6700000000001 > 290.8166000000001 > 26 > 0 > 1.56e-01 g/l > {5-[(2R,5S,11R,12R)-5-[(2S)-butan-2-yl]-12-[(2S)-2-[(2R,3R)-2-[(4S,6R,8R,9S,10S,11R,12S)-11-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamido]-3-hydroxybutanamido]propanamido]-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-2-yl]-4-chloro-3-hydroxy-2-methylphenyl}oxidanesulfonic acid > 0 > NP0017081 > Totopensamide C $$$$