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0 0 0 0 0 0 0.1824 3.2600 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.9224 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 5.0635 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 6.4974 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 7.3482 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 6.0197 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 8.6371 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 8.3737 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 9.8293 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 7.6503 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 8.6894 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 6.8421 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 5.5412 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -0.0211 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 1.6237 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 1.4973 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -0.8390 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 -0.0866 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 0.4623 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.4871 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 -1.0783 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 -7.5276 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1463 -6.4673 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -8.4458 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 -8.9053 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 -6.9048 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8620 -7.2357 3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 25 24 1 0 0 0 0 29 30 1 0 0 0 0 18 17 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 17 53 1 0 0 0 0 2 58 1 0 0 0 0 4 5 1 0 0 0 0 5 55 1 0 0 0 0 55 56 1 0 0 0 0 17 16 1 0 0 0 0 53 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 56 58 1 0 0 0 0 18 19 1 1 0 0 0 31 32 1 0 0 0 0 53 54 1 1 0 0 0 5 9 1 0 0 0 0 58 59 1 0 0 0 0 14 12 1 0 0 0 0 56 57 1 0 0 0 0 33 34 1 0 0 0 0 2 1 1 6 0 0 0 22 23 1 0 0 0 0 35 37 1 1 0 0 0 35 36 1 0 0 0 0 27 28 1 0 0 0 0 12 13 1 6 0 0 0 11 10 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 1 0 0 0 9 14 1 0 0 0 0 37 38 1 0 0 0 0 12 11 1 0 0 0 0 6 8 1 0 0 0 0 21 22 1 0 0 0 0 6 7 2 0 0 0 0 24 23 1 0 0 0 0 24 33 1 0 0 0 0 2 4 1 0 0 0 0 33 31 1 0 0 0 0 31 29 1 0 0 0 0 21 20 1 0 0 0 0 22 35 1 0 0 0 0 35 50 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 29 26 1 0 0 0 0 39 48 1 0 0 0 0 48 46 1 0 0 0 0 46 44 1 0 0 0 0 44 41 1 0 0 0 0 41 40 1 0 0 0 0 40 39 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 26 25 1 0 0 0 0 42 43 1 0 0 0 0 26 27 1 0 0 0 0 41 42 1 0 0 0 0 39 38 1 0 0 0 0 24 89 1 6 0 0 0 29 94 1 1 0 0 0 30 95 1 0 0 0 0 31 96 1 6 0 0 0 32 97 1 0 0 0 0 33 98 1 1 0 0 0 34 99 1 0 0 0 0 27 91 1 0 0 0 0 27 92 1 0 0 0 0 26 90 1 6 0 0 0 28 93 1 0 0 0 0 55124 1 0 0 0 0 55125 1 0 0 0 0 56126 1 1 0 0 0 58128 1 1 0 0 0 9 67 1 6 0 0 0 14 75 1 1 0 0 0 11 70 1 0 0 0 0 11 71 1 0 0 0 0 10 68 1 0 0 0 0 10 69 1 0 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 22 88 1 6 0 0 0 20 84 1 0 0 0 0 20 85 1 0 0 0 0 50116 1 6 0 0 0 51117 1 0 0 0 0 51118 1 0 0 0 0 52119 1 0 0 0 0 52120 1 0 0 0 0 17 80 1 6 0 0 0 15 76 1 0 0 0 0 15 77 1 0 0 0 0 16 78 1 0 0 0 0 16 79 1 0 0 0 0 19 81 1 0 0 0 0 19 82 1 0 0 0 0 19 83 1 0 0 0 0 54121 1 0 0 0 0 54122 1 0 0 0 0 54123 1 0 0 0 0 59129 1 0 0 0 0 57127 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 36100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 13 74 1 0 0 0 0 3 63 1 0 0 0 0 3 64 1 0 0 0 0 3 65 1 0 0 0 0 8 66 1 0 0 0 0 39105 1 1 0 0 0 44110 1 6 0 0 0 45111 1 0 0 0 0 46112 1 1 0 0 0 47113 1 0 0 0 0 48114 1 6 0 0 0 49115 1 0 0 0 0 42107 1 0 0 0 0 42108 1 0 0 0 0 41106 1 1 0 0 0 43109 1 0 0 0 0 M END > NP0032987 > NP-MRD > [H]OC(=O)[C@@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@](C([H])([H])[H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H] > InChI=1S/C42H70O17/c1-37(2)33(52)21(45)15-42(59-37,36(53)54)20-9-13-40(5)19(20)7-8-25-38(3)12-11-26(58-35-32(51)30(49)28(47)23(17-44)57-35)39(4,24(38)10-14-41(25,40)6)18-55-34-31(50)29(48)27(46)22(16-43)56-34/h19-35,43-52H,7-18H2,1-6H3,(H,53,54)/t19-,20+,21+,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34-,35+,38+,39-,40-,41-,42+/m1/s1 > AQYVSJSIOILIQJ-CUWSSRGUSA-N > C42H70O17 > 847.005 > 846.461300794 > 17 > 129 > 91.01926076171847 > 0 > 11 > 0 > 0 > (2S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-2-[(1R,2R,5S,6S,7R,10R,11R,14S,15R)-2,6,10,11-tetramethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxane-2-carboxylic acid > 0.06 > -0.682618908333332 > -2.99 > 1 > 7 > -1 > 11.883133500877602 > 4.086417370320297 > -3.6397406655038225 > 285.75 > 203.8863000000001 > 9 > 0 > 8.71e-01 g/l > (2S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-2-[(1R,2R,5S,6S,7R,10R,11R,14S,15R)-2,6,10,11-tetramethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxane-2-carboxylic acid > 0 > NP0032987 > gentirigeoside C $$$$