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0.8512 5.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 0.9264 6.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0032 0.7866 7.7356 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8645 1.9039 7.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 2.2563 6.3738 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4373 2.3181 7.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 3.6315 7.8549 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1661 3.8184 7.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 4.5986 7.9291 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1025 5.1717 6.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 5.6920 8.7735 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4303 6.5329 9.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 5.0503 9.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5261 5.9815 10.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 3.7073 9.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7048 3.5330 10.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 2.2807 5.0488 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0017 3.5540 4.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 2.0028 3.8343 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3243 1.7486 2.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 2.8682 1.8056 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1868 2.9624 1.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 4.0049 0.0844 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1279 5.3909 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 3.7880 -0.9342 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0153 2.6024 -1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 3.6050 -0.2607 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1586 4.8484 0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 2.5753 0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8367 2.5861 1.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 -1.5123 2.1208 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0817 -2.2720 0.8159 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9825 -1.8285 -0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4343 -2.2991 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 -2.4567 -1.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4785 -4.0074 -1.7595 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0101 -4.6133 -3.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7088 -3.9621 -4.2994 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2216 -4.2753 -4.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 -4.2527 -5.6617 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3313 -5.4215 -6.5798 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4831 -6.7851 -5.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -5.2965 -9.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -5.2875 -10.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 -3.8381 -9.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 -6.5302 -9.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 -3.8783 -9.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -5.4017 -10.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -6.4699 -8.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -4.9435 -9.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -3.8783 -7.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -5.3874 -7.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -2.7313 -7.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -0.9895 -5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 -1.7605 -5.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -2.2954 -4.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 -1.8765 -2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -0.0910 -3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 0.2389 -3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 1.4618 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.5420 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 0.3367 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 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2.5925 3.7776 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 3.8706 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 5.6176 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 5.4614 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 6.1661 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 4.6270 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 1.9831 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 3.2664 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 4.6054 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 1.5720 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 2.0546 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -1.7452 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -1.8630 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -2.1365 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -3.3426 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -2.0951 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -1.8017 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 -3.3725 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -2.2232 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 -4.3490 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 -4.4355 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -4.4816 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -5.6948 -3.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -5.3487 -4.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -3.7932 -5.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 -3.9335 -3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -4.2263 -5.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -5.5041 -7.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 -6.8592 -5.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -7.5627 -6.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -7.0224 -5.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 60 59 1 0 0 0 0 59 9 1 0 0 0 0 9 8 1 0 0 0 0 5 60 1 0 0 0 0 57 11 1 0 0 0 0 34 35 1 0 0 0 0 7 2 1 0 0 0 0 9 10 1 0 0 0 0 59 57 1 0 0 0 0 11 10 1 0 0 0 0 50 17 1 0 0 0 0 26 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 50 51 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 52 51 1 0 0 0 0 52 15 1 0 0 0 0 2 1 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 52 54 1 0 0 0 0 15 14 2 0 0 0 0 14 13 1 0 0 0 0 12 13 1 0 0 0 0 54 12 1 0 0 0 0 26 34 1 0 0 0 0 34 32 1 0 0 0 0 32 30 1 0 0 0 0 19 38 1 0 0 0 0 54 55 1 0 0 0 0 12 11 1 0 0 0 0 57 56 1 0 0 0 0 56 55 1 0 0 0 0 38 36 1 0 0 0 0 52 53 1 1 0 0 0 17 18 1 0 0 0 0 36 24 1 0 0 0 0 57 58 1 6 0 0 0 24 21 1 0 0 0 0 60 61 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 24 25 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 30 28 1 0 0 0 0 22 23 1 0 0 0 0 40 48 1 0 0 0 0 48 46 1 0 0 0 0 46 44 1 0 0 0 0 44 42 1 0 0 0 0 42 41 1 0 0 0 0 41 40 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 5 8 1 0 0 0 0 28 29 1 0 0 0 0 19 18 1 0 0 0 0 21 22 1 0 0 0 0 42 43 1 0 0 0 0 40 39 1 0 0 0 0 7 70 1 0 0 0 0 7 71 1 0 0 0 0 2 65 1 1 0 0 0 3 66 1 0 0 0 0 3 67 1 0 0 0 0 4 68 1 0 0 0 0 4 69 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 31 95 1 0 0 0 0 26 89 1 6 0 0 0 30 94 1 6 0 0 0 32 96 1 1 0 0 0 33 97 1 0 0 0 0 34 98 1 1 0 0 0 35 99 1 0 0 0 0 29 91 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 28 90 1 1 0 0 0 19 83 1 1 0 0 0 24 88 1 6 0 0 0 36100 1 1 0 0 0 37101 1 0 0 0 0 38102 1 6 0 0 0 22 85 1 0 0 0 0 22 86 1 0 0 0 0 21 84 1 6 0 0 0 23 87 1 0 0 0 0 60130 1 6 0 0 0 59129 1 1 0 0 0 9 72 1 6 0 0 0 11 75 1 6 0 0 0 10 73 1 0 0 0 0 10 74 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 17 82 1 6 0 0 0 16 80 1 0 0 0 0 16 81 1 0 0 0 0 51116 1 0 0 0 0 51117 1 0 0 0 0 14 79 1 0 0 0 0 13 77 1 0 0 0 0 13 78 1 0 0 0 0 54121 1 1 0 0 0 12 76 1 1 0 0 0 56124 1 0 0 0 0 56125 1 0 0 0 0 55122 1 0 0 0 0 55123 1 0 0 0 0 53118 1 0 0 0 0 53119 1 0 0 0 0 53120 1 0 0 0 0 58126 1 0 0 0 0 58127 1 0 0 0 0 58128 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 40103 1 1 0 0 0 45109 1 0 0 0 0 44108 1 6 0 0 0 46110 1 6 0 0 0 47111 1 0 0 0 0 48112 1 6 0 0 0 49113 1 0 0 0 0 43105 1 0 0 0 0 43106 1 0 0 0 0 43107 1 0 0 0 0 42104 1 6 0 0 0 M END > NP0032764 > 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(OC([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])([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/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1 > VNONINPVFQTJOC-VJNDXYECSA-N > C45H72O16 > 869.055 > 868.482036238 > 16 > 133 > 95.64501572406637 > 0 > 8 > 0 > 0 > (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5S,7'R,8'R,9'S,12'S,13'R,16'S)-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'-eneoxy]-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 > 1.54 > 1.7086184503333346 > -3.60 > 1 > 9 > 0 > 12.371741346362327 > 11.88374097636156 > -2.9813782844878647 > 235.67999999999995 > 214.4184000000001 > 7 > 0 > 2.18e-01 g/l > (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5S,7'R,8'R,9'S,12'S,13'R,16'S)-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'-eneoxy]-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 > NP0032764 > borassoside E $$$$