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3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 0.8902 4.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 0.1182 3.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.2085 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 3.8388 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 3.5273 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 4.7931 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 6.0818 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 5.0361 4.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 3.3147 4.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 3.9243 5.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 5.4943 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 6.2224 4.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 7.7855 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 8.4634 3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 7.8029 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 54 53 1 0 0 0 0 54 17 1 0 0 0 0 54 56 1 0 0 0 0 17 16 2 0 0 0 0 16 15 1 0 0 0 0 14 15 1 0 0 0 0 56 14 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 8 3 1 0 0 0 0 56 57 1 0 0 0 0 14 13 1 0 0 0 0 60 58 1 0 0 0 0 58 57 1 0 0 0 0 60 13 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 6 0 0 0 13 12 1 0 0 0 0 11 12 1 0 0 0 0 62 60 1 0 0 0 0 8 9 1 0 0 0 0 54 55 1 1 0 0 0 19 20 1 0 0 0 0 60 61 1 1 0 0 0 62 11 1 0 0 0 0 21 40 1 0 0 0 0 40 38 1 0 0 0 0 38 26 1 0 0 0 0 11 10 1 0 0 0 0 5 63 1 0 0 0 0 63 62 1 0 0 0 0 26 23 1 0 0 0 0 23 22 1 0 0 0 0 63 64 1 0 0 0 0 22 21 1 0 0 0 0 26 27 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 24 25 1 0 0 0 0 52 19 1 0 0 0 0 30 29 1 0 0 0 0 58 59 1 0 0 0 0 29 28 1 0 0 0 0 3 2 1 0 0 0 0 28 36 1 0 0 0 0 2 1 1 0 0 0 0 28 27 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 36 34 1 0 0 0 0 34 32 1 0 0 0 0 32 30 1 0 0 0 0 52 53 1 0 0 0 0 50 48 1 0 0 0 0 48 46 1 0 0 0 0 46 44 1 0 0 0 0 44 43 1 0 0 0 0 43 42 1 0 0 0 0 42 50 1 0 0 0 0 42 41 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 36 37 1 0 0 0 0 5 10 1 0 0 0 0 21 20 1 0 0 0 0 23 24 1 0 0 0 0 50 51 1 0 0 0 0 37104 1 0 0 0 0 36103 1 1 0 0 0 30 95 1 1 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 31 98 1 0 0 0 0 28 94 1 1 0 0 0 32 99 1 6 0 0 0 33100 1 0 0 0 0 34101 1 1 0 0 0 35102 1 0 0 0 0 8 73 1 6 0 0 0 9 74 1 0 0 0 0 9 75 1 0 0 0 0 9 76 1 0 0 0 0 7 71 1 0 0 0 0 7 72 1 0 0 0 0 6 69 1 0 0 0 0 6 70 1 0 0 0 0 3 68 1 1 0 0 0 21 88 1 6 0 0 0 26 93 1 1 0 0 0 38105 1 6 0 0 0 39106 1 0 0 0 0 40107 1 1 0 0 0 24 90 1 0 0 0 0 24 91 1 0 0 0 0 23 89 1 6 0 0 0 25 92 1 0 0 0 0 52119 1 0 0 0 0 52120 1 0 0 0 0 19 87 1 6 0 0 0 18 85 1 0 0 0 0 18 86 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 16 84 1 0 0 0 0 15 82 1 0 0 0 0 15 83 1 0 0 0 0 56126 1 6 0 0 0 14 81 1 1 0 0 0 58129 1 6 0 0 0 57127 1 0 0 0 0 57128 1 0 0 0 0 13 80 1 6 0 0 0 12 78 1 0 0 0 0 12 79 1 0 0 0 0 55123 1 0 0 0 0 55124 1 0 0 0 0 55125 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 62134 1 6 0 0 0 11 77 1 6 0 0 0 63135 1 1 0 0 0 64136 1 0 0 0 0 64137 1 0 0 0 0 64138 1 0 0 0 0 59130 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 1 67 1 0 0 0 0 51118 1 0 0 0 0 50117 1 6 0 0 0 44109 1 6 0 0 0 45110 1 0 0 0 0 45111 1 0 0 0 0 45112 1 0 0 0 0 42108 1 1 0 0 0 46113 1 1 0 0 0 47114 1 0 0 0 0 48115 1 6 0 0 0 49116 1 0 0 0 0 M END > NP0037189 > NP-MRD > [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@@]7(O[C@@]([H])(OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] > InChI=1S/C46H74O18/c1-18-10-13-46(64-40(18)56-7)19(2)30-27(63-46)15-26-24-9-8-22-14-23(11-12-44(22,5)25(24)16-29(48)45(26,30)6)59-43-39(62-42-36(54)34(52)32(50)21(4)58-42)37(55)38(28(17-47)60-43)61-41-35(53)33(51)31(49)20(3)57-41/h8,18-21,23-43,47-55H,9-17H2,1-7H3/t18-,19+,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41+,42+,43-,44+,45-,46+/m1/s1 > WLVZTRYJBHPIOC-TWZSDASFSA-N > C46H74O18 > 915.08 > 914.487515543 > 18 > 138 > 99.67105043077932 > 0 > 9 > 0 > 0 > (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'S,4'S,5R,6R,7'S,8'R,9'S,10'R,12'S,13'R,16'S)-6-methoxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-10'-oloxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0.62 > 0.642359212333334 > -3.18 > 1 > 9 > 0 > 12.371741346362327 > 11.88374097636156 > -2.9813782844878647 > 265.14 > 221.7702000000001 > 8 > 0 > 6.05e-01 g/l > (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'S,4'S,5R,6R,7'S,8'R,9'S,10'R,12'S,13'R,16'S)-6-methoxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-10'-oloxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0 > NP0037189 > lyconoside Ia $$$$