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-4.2501 3.5467 -8.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 22 21 1 0 0 0 0 6 56 1 6 0 0 0 56 57 1 0 0 0 0 57 2 1 0 0 0 0 2 4 1 0 0 0 0 17 18 1 0 0 0 0 21 20 1 0 0 0 0 13 14 1 6 0 0 0 20 19 1 0 0 0 0 49 50 1 6 0 0 0 22 23 1 0 0 0 0 43 44 1 1 0 0 0 13 12 1 0 0 0 0 43 45 1 0 0 0 0 46 47 1 0 0 0 0 2 1 1 1 0 0 0 4 5 1 0 0 0 0 47 48 1 0 0 0 0 2 3 1 0 0 0 0 48 49 1 0 0 0 0 51 52 1 1 0 0 0 12 49 1 0 0 0 0 46106 1 1 0 0 0 24 25 1 0 0 0 0 12 72 1 1 0 0 0 26 27 1 0 0 0 0 5 67 1 6 0 0 0 9 8 1 6 0 0 0 16 17 1 0 0 0 0 57 58 1 0 0 0 0 12 11 1 0 0 0 0 54 55 1 0 0 0 0 49 51 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 51 1 0 0 0 0 19 26 1 0 0 0 0 26 24 1 0 0 0 0 24 22 1 0 0 0 0 9 5 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 28 37 1 0 0 0 0 37 35 1 0 0 0 0 35 33 1 0 0 0 0 33 30 1 0 0 0 0 30 29 1 0 0 0 0 29 28 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 54 6 1 0 0 0 0 31 32 1 0 0 0 0 5 6 1 0 0 0 0 39 38 1 6 0 0 0 16 15 1 0 0 0 0 39 42 1 0 0 0 0 17 43 1 0 0 0 0 39 40 2 0 0 0 0 43 46 1 0 0 0 0 39 41 2 0 0 0 0 19 18 1 0 0 0 0 30 31 1 0 0 0 0 28 27 1 0 0 0 0 23 85 1 0 0 0 0 19 81 1 6 0 0 0 22 84 1 1 0 0 0 24 86 1 1 0 0 0 25 87 1 0 0 0 0 26 88 1 6 0 0 0 21 82 1 0 0 0 0 21 83 1 0 0 0 0 16 78 1 0 0 0 0 16 79 1 0 0 0 0 17 80 1 1 0 0 0 15 76 1 0 0 0 0 15 77 1 0 0 0 0 47107 1 0 0 0 0 47108 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 10 70 1 0 0 0 0 11 71 1 0 0 0 0 53117 1 0 0 0 0 53118 1 0 0 0 0 54119 1 1 0 0 0 56121 1 0 0 0 0 56122 1 0 0 0 0 57123 1 1 0 0 0 4 65 1 0 0 0 0 4 66 1 0 0 0 0 14 73 1 0 0 0 0 14 74 1 0 0 0 0 14 75 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 50113 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 45105 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 3 62 1 0 0 0 0 3 63 1 0 0 0 0 3 64 1 0 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 52116 1 0 0 0 0 58124 1 0 0 0 0 55120 1 0 0 0 0 7 68 1 0 0 0 0 7 69 1 0 0 0 0 28 89 1 6 0 0 0 33 94 1 1 0 0 0 34 95 1 0 0 0 0 35 96 1 6 0 0 0 36 97 1 0 0 0 0 37 98 1 1 0 0 0 31 91 1 0 0 0 0 31 92 1 0 0 0 0 30 90 1 6 0 0 0 32 93 1 0 0 0 0 42 99 1 0 0 0 0 M END > NP0040659 > NP-MRD > [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])[C@]67OC([H])([H])[C@@]8(C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]68[H])[C@@]([H])(O[H])C([H])([H])[C@@]7(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > InChI=1S/C41H66O16S/c1-35(2)14-24-40(16-25(35)44)19-53-41(24)13-9-23-37(5)11-10-27(36(3,4)22(37)8-12-38(23,6)39(41,7)15-26(40)45)55-33-31(28(46)20(43)18-52-33)56-34-32(57-58(49,50)51)30(48)29(47)21(17-42)54-34/h9,13,20-34,42-48H,8,10-12,14-19H2,1-7H3,(H,49,50,51)/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39-,40+,41-/m0/s1 > IJMXOXZXINZVBR-CNFJDWCISA-N > C41H66O16S > 847.02 > 846.407157219 > 15 > 124 > 89.56536111570196 > 0 > 8 > 0 > 0 > [(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid > 0.86 > -0.6916228653837863 > -3.50 > 1 > 8 > -1 > 12.445839114979968 > -1.8940805516510082 > -2.933385060420922 > 251.35999999999996 > 203.6225000000001 > 7 > 0 > 2.67e-01 g/l > [(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid > 0 > NP0040659 > glaucaside A $$$$