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8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -5.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -6.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -7.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31 1 1 1 0 0 0 1 47 1 0 0 0 0 2 32 2 0 0 0 0 3 47 1 0 0 0 0 3 50 1 0 0 0 0 4 46 1 0 0 0 0 4105 1 0 0 0 0 5 46 2 0 0 0 0 6 48 1 0 0 0 0 6 52 1 0 0 0 0 7 49 1 0 0 0 0 7110 1 0 0 0 0 8 51 1 0 0 0 0 8111 1 0 0 0 0 9 52 1 0 0 0 0 9 56 1 0 0 0 0 10 53 1 0 0 0 0 10115 1 0 0 0 0 11 53 2 0 0 0 0 12 54 1 0 0 0 0 12117 1 0 0 0 0 13 55 1 0 0 0 0 13118 1 0 0 0 0 14 57 1 0 0 0 0 14119 1 0 0 0 0 15 58 1 0 0 0 0 15120 1 0 0 0 0 16 58 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 1 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 18 35 1 1 0 0 0 19 32 1 0 0 0 0 19 59 1 6 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 20 36 1 6 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 60 1 6 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 37 2 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 26 65 1 1 0 0 0 27 30 1 0 0 0 0 27 39 1 0 0 0 0 27 44 1 1 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 38 40 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 43 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 6 0 0 0 40 46 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 47 48 1 0 0 0 0 47103 1 0 0 0 0 48 49 1 0 0 0 0 48104 1 0 0 0 0 49 51 1 0 0 0 0 49106 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 50107 1 0 0 0 0 51108 1 0 0 0 0 52 54 1 0 0 0 0 52109 1 0 0 0 0 54 55 1 0 0 0 0 54112 1 0 0 0 0 55 57 1 0 0 0 0 55113 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56114 1 0 0 0 0 57116 1 0 0 0 0 M END > 45358013 > 1 > 1730 > 16 > 8 > 7 > AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > 6-[2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid > 6-[[2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid > 6-[2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid > 6-[2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid > 6-[2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid > 6-[2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid > InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23?,24?,25?,26?,27?,28?,29?,30?,31+,34?,35?,38+,39-,40-,41+,42+/m0/s1 > LPLVUJXQOOQHMX-AUCBUWBASA-N > 3.7 > 822.40378589 > C42H62O16 > 822.9 > CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C > C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O > 267 > 822.40378589 > 0 > 58 > 9 > 10 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 31 1 5 47 1 3 54 12 3 55 13 3 57 14 3 17 33 5 18 35 5 19 59 6 20 36 6 21 60 6 26 65 5 27 44 5 40 45 6 50 53 3 56 58 3 48 6 3 52 6 3 49 7 3 51 8 3 $$$$