CDK 0521202331 131144 0 0 0 0 0 0 0 0999 V2000 11.2651 -12.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 -11.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5940 -11.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5940 -10.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2666 -10.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9363 -10.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9363 -11.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2666 -9.5647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6347 -9.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 -8.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9507 -9.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 -9.1847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5647 -9.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 -10.3501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8895 -10.7412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8895 -12.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 -12.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 -13.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 -13.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5635 -13.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5635 -12.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 -13.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5460 -13.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2186 -10.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 -10.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2186 -9.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8895 -9.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 -9.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 -7.3650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5892 -6.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5892 -6.1909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9324 -5.7928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2480 -6.1799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 -5.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -6.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 -5.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 -5.0148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2615 -4.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6120 -4.6390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6120 -3.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2782 -5.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9532 -4.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9532 -3.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2782 -5.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2397 -6.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9507 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6007 -7.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3085 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9833 -7.3861 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3085 -6.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 -5.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9507 -6.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9264 -5.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6283 -6.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6283 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2683 -7.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9380 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9380 -6.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2843 -5.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2843 -5.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5401 -5.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2079 -6.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2079 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8776 -7.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5178 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5178 -6.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8776 -5.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8776 -4.9754 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.2035 -7.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2035 -9.2008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8535 -9.5507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5275 -9.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2292 -9.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2292 -10.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9027 -10.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9027 -11.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2318 -11.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2318 -12.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5609 -11.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2047 -12.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8612 -11.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1904 -11.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5194 -11.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8448 -11.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5194 -10.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1919 -10.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1919 -9.5647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8598 -9.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5178 -9.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5178 -10.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1919 -8.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5401 -9.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5401 -8.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9142 -9.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2683 -9.1687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2683 -9.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6122 -9.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6122 -10.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9264 -9.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8612 -10.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5609 -10.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9043 -9.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9852 -8.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7456 -8.2277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1364 -8.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9146 -8.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2965 -8.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0662 -8.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5823 -8.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2248 -7.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9296 -7.0865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.0095 -6.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7142 -6.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7942 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5042 -4.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5853 -4.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2953 -3.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5588 -7.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4747 -6.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.7742 -5.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6901 -5.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9895 -4.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9085 -4.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1985 -3.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1133 -2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9857 -7.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2308 -7.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6137 -9.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5275 -8.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2035 -9.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2666 -8.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 2 7 2 0 0 0 0 8 5 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 21 16 2 0 0 0 0 3 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 15 24 1 6 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 13 27 2 0 0 0 0 12 28 1 6 0 0 0 12 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 1 0 0 0 32 31 1 0 0 0 0 32 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 37 32 1 0 0 0 0 37 38 1 1 0 0 0 39 37 1 0 0 0 0 39 40 1 6 0 0 0 41 39 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 44 41 1 0 0 0 0 31 44 1 0 0 0 0 29 45 1 1 0 0 0 29 46 1 0 0 0 0 47 46 1 0 0 0 0 48 47 2 0 0 0 0 48 49 1 0 0 0 0 50 48 1 0 0 0 0 51 50 2 0 0 0 0 52 51 1 0 0 0 0 46 52 2 0 0 0 0 50 53 1 0 0 0 0 54 53 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 57 56 2 0 0 0 0 58 57 1 0 0 0 0 59 58 2 0 0 0 0 59 54 1 0 0 0 0 60 59 1 0 0 0 0 61 58 1 0 0 0 0 62 61 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 62 1 0 0 0 0 67 68 1 0 0 0 0 69 65 1 0 0 0 0 70 69 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 75 74 2 0 0 0 0 76 75 1 0 0 0 0 77 76 2 0 0 0 0 77 78 1 0 0 0 0 79 77 1 0 0 0 0 79 80 1 0 0 0 0 81 80 1 0 0 0 0 82 81 2 0 0 0 0 83 82 1 0 0 0 0 83 84 1 0 0 0 0 85 83 2 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 70 89 1 0 0 0 0 89 90 2 0 0 0 0 87 91 1 6 0 0 0 92 87 1 0 0 0 0 92 93 2 0 0 0 0 94 92 1 0 0 0 0 95 94 1 0 0 0 0 56 95 1 0 0 0 0 95 96 1 6 0 0 0 95 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 99 8 1 0 0 0 0 100 86 2 0 0 0 0 81100 1 0 0 0 0 101 79 2 0 0 0 0 74101 1 0 0 0 0 73102 1 0 0 0 0 103102 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 108107 1 0 0 0 0 108109 2 0 0 0 0 110108 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 118110 2 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 126118 1 0 0 0 0 126107 1 0 0 0 0 126127 2 0 0 0 0 105128 2 0 0 0 0 128102 1 0 0 0 0 72129 2 0 0 0 0 70130 1 6 0 0 0 8131 1 1 0 0 0 M END > CHEBI:149951 > (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid > 2 > C85H87Cl2N11O25S2 > 1797.700 > 1795.46931 > 0 > OC=1C2=CC(=CC1)[C@@]3(C(=O)N[C@](C(N[C@H](C=4C=C(C=C(C42)O)O)C(O)=O)=O)([H])[C@@](O[C@H]5[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O5)([H])C=6C=C(Cl)C(=CC6)OC7=CC8=CC(=C7O)OC9=CC=C(C=C9Cl)C[C@]%10(NC(C(C%11=CC=C(O)C(OC%12=CC(O)=CC([C@@](NC%10=O)([H])C(=O)N[C@@]8([H])C(O)N3)=C%12)=C%11)N%13N=NC(CN%14C(=O)C(SCCCCCC)=C(SCCCCCC)C%14=O)=C%13)=O)[H])[H] > InChI=1S/C85H87Cl2N11O25S2/c1-4-6-8-10-20-124-74-75(125-21-11-9-7-5-2)83(116)97(82(74)115)34-44-35-98(96-95-44)69-40-14-17-54(104)58(28-40)119-47-25-42(24-45(101)31-47)64-78(111)92-65-43-29-59(120-56-18-12-38(22-50(56)86)23-52(76(109)90-64)89-81(69)114)70(106)60(30-43)121-57-19-15-41(27-51(57)87)73(123-85-67(88-37(3)100)72(108)71(107)61(36-99)122-85)68-80(113)93-66(84(117)118)49-32-46(102)33-55(105)62(49)48-26-39(13-16-53(48)103)63(77(110)94-68)91-79(65)112/h12-19,22,24-33,35,52,61,63-69,71-73,79,85,91,99,101-108,112H,4-11,20-21,23,34,36H2,1-3H3,(H,88,100)(H,89,114)(H,90,109)(H,92,111)(H,93,113)(H,94,110)(H,117,118)/t52-,61-,63-,64+,65-,66-,67-,68-,69?,71-,72-,73-,79?,85+/m1/s1 > NUGZVSKMJZPTFA-GKBMYBFTSA-N $$$$