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7.4996 4.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 7.2650 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 9.0880 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 10.0555 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 10.1182 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 7.8519 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 9.2833 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 3.7694 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 3.3412 -2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 4.8573 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 3.3692 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 3.3352 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 5.3707 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 1.2938 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 1.1958 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 1.6833 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -0.6621 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -0.3867 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -1.9727 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -2.1375 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -0.5754 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 -7.6338 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -7.9551 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -9.2372 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -10.2791 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -9.5396 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -9.2287 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 40 41 1 0 0 0 0 5 9 1 0 0 0 0 14 12 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 11 10 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 12 11 1 0 0 0 0 21 22 1 0 0 0 0 24 33 1 0 0 0 0 33 31 1 0 0 0 0 31 29 1 0 0 0 0 29 26 1 0 0 0 0 21 20 1 0 0 0 0 22 46 1 0 0 0 0 46 50 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 26 25 1 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 31 32 1 0 0 0 0 33 34 1 0 0 0 0 38 39 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 27 28 1 0 0 0 0 18 19 1 1 0 0 0 2 4 1 0 0 0 0 53 54 1 1 0 0 0 35 44 1 0 0 0 0 58 59 1 0 0 0 0 44 42 1 0 0 0 0 56 57 1 0 0 0 0 42 40 1 0 0 0 0 2 1 1 1 0 0 0 22 23 1 0 0 0 0 40 37 1 0 0 0 0 46 48 1 1 0 0 0 37 36 1 0 0 0 0 46 47 1 0 0 0 0 36 35 1 0 0 0 0 12 13 1 6 0 0 0 2 58 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 55 1 0 0 0 0 48 49 1 0 0 0 0 55 56 1 0 0 0 0 6 8 1 0 0 0 0 56 58 1 0 0 0 0 6 7 2 0 0 0 0 35 34 1 0 0 0 0 37 38 1 0 0 0 0 26 27 1 0 0 0 0 24 23 1 0 0 0 0 35 99 1 1 0 0 0 40104 1 6 0 0 0 41105 1 0 0 0 0 42106 1 1 0 0 0 43107 1 0 0 0 0 44108 1 6 0 0 0 45109 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 37100 1 1 0 0 0 39103 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 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 48113 1 0 0 0 0 48114 1 0 0 0 0 47110 1 0 0 0 0 47111 1 0 0 0 0 47112 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 49115 1 0 0 0 0 8 66 1 0 0 0 0 M END > NP0032986 > 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[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[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H] > InChI=1S/C42H70O17/c1-37(2)33(52)21(46)15-42(59-37,36(53)54)20-9-13-40(5)19(20)7-8-25-38(3)12-11-26(39(4,18-45)24(38)10-14-41(25,40)6)57-35-32(30(50)28(48)23(17-44)56-35)58-34-31(51)29(49)27(47)22(16-43)55-34/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 > KNUUVFFIXUPTJZ-NHCLQTPTSA-N > C42H70O17 > 847.005 > 846.461300794 > 17 > 129 > 90.00525168830188 > 0 > 11 > 0 > 0 > (2S,4S,5S)-2-[(1R,2R,5S,6S,7R,10R,11R,14S,15R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid > 0.17 > -0.682618908333332 > -2.99 > 1 > 7 > -1 > 12.045706872660068 > 4.086417372482297 > -3.2352874224098533 > 285.75 > 203.8863000000001 > 9 > 0 > 8.69e-01 g/l > (2S,4S,5S)-2-[(1R,2R,5S,6S,7R,10R,11R,14S,15R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid > 0 > NP0032986 > gentirigeoside B $$$$