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8.2323 -3.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0205 -13.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -5.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -11.4811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7107 -3.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9354 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 -9.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9280 -17.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7650 -4.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2793 -14.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -8.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -3.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 0.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -7.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5778 -17.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6170 -16.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -8.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -5.3252 0.0000 O 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 -7.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 -12.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 -3.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4707 -12.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 -5.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -5.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 -4.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -10.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -2.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -13.5329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -4.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4636 -12.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0399 -10.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6884 -13.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5067 -4.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -5.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -4.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 -10.6765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -3.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 2 0 0 0 0 12 2 1 0 0 0 0 13 3 2 0 0 0 0 13 4 1 0 0 0 0 14 5 2 0 0 0 0 15 6 2 0 0 0 0 16 7 2 0 0 0 0 17 8 2 0 0 0 0 18 9 2 0 0 0 0 19 1 1 0 0 0 0 20 2 2 0 0 0 0 21 3 1 0 0 0 0 22 5 1 0 0 0 0 23 6 1 0 0 0 0 24 7 1 0 0 0 0 25 8 1 0 0 0 0 26 9 1 0 0 0 0 27 4 2 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 30 14 1 0 0 0 0 31 16 1 0 0 0 0 31 30 1 0 0 0 0 32 17 1 0 0 0 0 33 18 1 0 0 0 0 33 32 1 0 0 0 0 34 15 1 0 0 0 0 35 34 1 0 0 0 0 36 35 2 0 0 0 0 37 19 2 0 0 0 0 37 20 1 0 0 0 0 38 21 2 0 0 0 0 38 27 1 0 0 0 0 39 22 2 0 0 0 0 40 24 2 0 0 0 0 41 25 2 0 0 0 0 42 26 2 0 0 0 0 43 23 2 0 0 0 0 44 30 2 0 0 0 0 44 39 1 0 0 0 0 45 31 2 0 0 0 0 45 40 1 0 0 0 0 46 32 2 0 0 0 0 46 41 1 0 0 0 0 47 33 2 0 0 0 0 47 42 1 0 0 0 0 48 34 2 0 0 0 0 48 43 1 0 0 0 0 49 35 1 0 0 0 0 50 49 2 0 0 0 0 51 50 1 0 0 0 0 53 52 1 0 0 0 0 54 28 1 0 0 0 0 54 52 1 0 0 0 0 55 29 1 0 0 0 0 56 36 1 0 0 0 0 56 51 2 0 0 0 0 57 55 1 0 0 0 0 58 57 1 0 0 0 0 59 12 1 0 0 0 0 60 13 1 0 0 0 0 61 14 1 0 0 0 0 62 15 1 0 0 0 0 63 16 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 36 1 0 0 0 0 67 53 1 0 0 0 0 68 58 1 0 0 0 0 69 19 1 0 0 0 0 70 20 1 0 0 0 0 71 21 1 0 0 0 0 72 22 1 0 0 0 0 73 23 1 0 0 0 0 74 24 1 0 0 0 0 75 25 1 0 0 0 0 76 26 1 0 0 0 0 77 37 1 0 0 0 0 78 38 1 0 0 0 0 79 39 1 0 0 0 0 80 40 1 0 0 0 0 81 41 1 0 0 0 0 82 42 1 0 0 0 0 83 43 1 0 0 0 0 84 44 1 0 0 0 0 85 45 1 0 0 0 0 86 46 1 0 0 0 0 87 47 1 0 0 0 0 88 48 1 0 0 0 0 89 49 1 0 0 0 0 90 50 1 0 0 0 0 91 51 1 0 0 0 0 52 92 1 6 0 0 0 53 93 1 1 0 0 0 94 59 2 0 0 0 0 95 60 2 0 0 0 0 96 61 2 0 0 0 0 97 62 2 0 0 0 0 98 63 2 0 0 0 0 99 64 2 0 0 0 0 100 65 2 0 0 0 0 101 66 2 0 0 0 0 102 10 1 0 0 0 0 102 61 1 0 0 0 0 103 11 1 0 0 0 0 103 62 1 0 0 0 0 104 27 1 0 0 0 0 104 56 1 0 0 0 0 105 28 1 0 0 0 0 105 67 1 0 0 0 0 106 29 1 0 0 0 0 106 68 1 0 0 0 0 107 54 1 0 0 0 0 107 63 1 0 0 0 0 108 55 1 0 0 0 0 108 66 1 0 0 0 0 109 57 1 0 0 0 0 109 64 1 0 0 0 0 110 58 1 0 0 0 0 110 65 1 0 0 0 0 111 60 1 0 0 0 0 67111 1 6 0 0 0 112 59 1 0 0 0 0 68112 1 6 0 0 0 28113 1 1 0 0 0 29114 1 6 0 0 0 52115 1 1 0 0 0 53116 1 6 0 0 0 54117 1 6 0 0 0 55118 1 1 0 0 0 57119 1 6 0 0 0 58120 1 1 0 0 0 67121 1 1 0 0 0 68122 1 1 0 0 0 M END > CHEM032586 > chemdb > [H][C@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]1([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)O[C@@]3([H])[C@]([H])(COC(=O)C5=CC(O)=C(O)C(O)=C45)O[C@@]([H])(OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@]4([H])OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@]34[H])=C1)O2 > InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2/t28-,29-,52-,53-,54-,55-,57+,58-,67+,68-/m0/s1 > GMFLQAPBSLUKQB-HGNRSLSCSA-N > C68H48O44 > 1569.088 > 1568.151844826 > 35 > 160 > 138.08065408723257 > 0 > 25 > 0 > 0 > (1S,2R,19S,20S,22S)-36-[2,3-dihydroxy-5-({[(10R,11S,12S,13R,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate > 3.70 > 4.464297959999999 > -2.82 > 1 > 13 > -2 > 7.190758420410665 > 6.127314111384028 > -6.413861922750532 > 743.8400000000007 > 353.40089999999924 > 8 > 0 > 2.37e+00 g/l > (1S,2R,19S,20S,22S)-36-[2,3-dihydroxy-5-({[(10R,11S,12S,13R,15S)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate > 0 > Sanguiin H10 > 98975-05-4 $$$$