CDK 0521202331 114125 0 0 0 0 0 0 0 0999 V2000 17.1148 -18.8652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.4483 -18.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7446 -18.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1028 -18.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1028 -17.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7786 -17.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4483 -17.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0579 -17.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7557 -17.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3993 -17.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3993 -16.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0489 -17.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0489 -18.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3833 -18.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3833 -20.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0292 -20.9932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6469 -20.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2904 -21.0191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2904 -20.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9542 -20.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6039 -21.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6039 -21.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2855 -20.6633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2855 -18.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6039 -18.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6039 -17.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9720 -17.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9720 -16.4792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 20.3064 -17.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6469 -17.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3064 -18.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9720 -18.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2855 -21.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9272 -21.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5930 -20.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5930 -19.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2905 -21.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9723 -20.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6391 -20.9983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 -21.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2551 -21.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3059 -20.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9727 -20.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6395 -20.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3063 -20.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9731 -20.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6399 -20.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2905 -21.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6264 -22.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6264 -22.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2891 -23.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9558 -22.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9558 -22.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2891 -24.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2826 -23.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9556 -22.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9556 -22.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2904 -21.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6262 -22.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6262 -22.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2889 -23.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9598 -23.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6469 -19.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7396 -20.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0579 -20.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4023 -21.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4023 -20.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4023 -21.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0678 -22.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0678 -22.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4008 -23.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4008 -24.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7379 -22.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7379 -22.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7280 -24.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0622 -23.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3979 -24.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3979 -24.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0607 -25.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7280 -24.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3948 -25.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7311 -25.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0622 -22.1873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3955 -21.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3955 -21.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7287 -22.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7291 -21.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7291 -21.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0622 -20.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3960 -20.6473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3960 -21.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3960 -18.8441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3960 -18.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7537 -18.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7537 -17.6824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4386 -17.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4386 -16.5368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1054 -16.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1054 -15.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7765 -16.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1052 -16.5187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1052 -17.2885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4248 -17.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7622 -17.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7622 -16.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0913 -17.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4383 -16.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7765 -15.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1028 -20.9932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7786 -20.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7786 -19.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7396 -21.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3833 -21.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7557 -18.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 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 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 21 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 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 12 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 25 2 0 0 0 0 23 33 1 6 0 0 0 23 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 6 0 0 0 39 38 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 42 39 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 37 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 53 48 2 0 0 0 0 51 54 1 0 0 0 0 50 55 1 0 0 0 0 56 55 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 18 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 56 2 0 0 0 0 60 62 1 0 0 0 0 17 63 2 0 0 0 0 15 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 1 0 0 0 66 68 1 0 0 0 0 69 68 2 0 0 0 0 70 69 1 0 0 0 0 71 70 2 0 0 0 0 71 72 1 0 0 0 0 73 71 1 0 0 0 0 74 73 2 0 0 0 0 68 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 77 76 1 0 0 0 0 78 77 2 0 0 0 0 79 78 1 0 0 0 0 80 79 2 0 0 0 0 75 80 1 0 0 0 0 80 81 1 0 0 0 0 78 82 1 0 0 0 0 76 83 1 0 0 0 0 83 84 1 6 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 83 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 6 0 0 0 90 92 1 0 0 0 0 92 4 1 0 0 0 0 92 93 1 1 0 0 0 92 94 1 0 0 0 0 95 94 1 1 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 1 0 0 0 98 99 1 0 0 0 0 97100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102 95 1 0 0 0 0 102103 1 6 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 104106 1 0 0 0 0 101107 1 1 0 0 0 100108 1 6 0 0 0 90109 1 0 0 0 0 109110 1 0 0 0 0 66110 1 0 0 0 0 110111 2 0 0 0 0 64112 1 0 0 0 0 15113 1 6 0 0 0 114 14 1 0 0 0 0 9114 2 0 0 0 0 M END > CHEBI:149954 > (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-22-(hexylsulfonylamino)-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 > C72H72Cl2N8O25S > 1552.360 > 1550.37064 > 0 > ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)CCCCCC)C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)=O)(C(N[C@]9([H])C%10=CC=C(O)C(=C%10)C%11=C(C=C(C=C%11O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%12O[C@H](CO)[C@H]([C@@H]([C@H]%12NC(=O)C)O)O)NC9=O)O)[H])C3 > InChI=1S/C72H72Cl2N8O25S/c1-3-4-5-6-15-108(101,102)82-57-32-9-12-45(88)49(22-32)103-38-19-34(18-36(85)25-38)55-67(95)79-56-35-23-50(104-47-13-7-30(16-41(47)73)17-43(65(93)77-55)76-69(57)97)61(90)51(24-35)105-48-14-10-33(21-42(48)74)64(107-72-59(75-29(2)84)63(92)62(91)52(28-83)106-72)60-70(98)80-58(71(99)100)40-26-37(86)27-46(89)53(40)39-20-31(8-11-44(39)87)54(66(94)81-60)78-68(56)96/h7-14,16,18-27,43,52,54-60,62-64,68,72,78,82-83,85-92,96H,3-6,15,17,28H2,1-2H3,(H,75,84)(H,76,97)(H,77,93)(H,79,95)(H,80,98)(H,81,94)(H,99,100)/t43-,52-,54-,55+,56-,57-,58-,59-,60-,62-,63-,64-,68?,72+/m1/s1 > ZOYMOZRGIVUILN-DEMKFUFLSA-N $$$$