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1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 1.8369 3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 0.8633 4.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 3.7985 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 4.0536 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 3.6248 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 3.0015 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 2.8313 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5847 2.1876 -3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 1.3200 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 4.6165 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 1.3133 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 45 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 68 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 19 1 0 0 0 0 32 27 1 0 0 0 0 56 50 1 0 0 0 0 65 60 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 1 77 1 0 0 0 0 2 78 1 0 0 0 0 2 79 1 0 0 0 0 3 80 1 6 0 0 0 4 81 1 0 0 0 0 4 82 1 0 0 0 0 4 83 1 0 0 0 0 5 84 1 0 0 0 0 5 85 1 0 0 0 0 6 86 1 1 0 0 0 7 87 1 0 0 0 0 7 88 1 0 0 0 0 7 89 1 0 0 0 0 8 90 1 0 0 0 0 8 91 1 0 0 0 0 9 92 1 0 0 0 0 9 93 1 0 0 0 0 10 94 1 0 0 0 0 10 95 1 0 0 0 0 11 96 1 0 0 0 0 11 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 13100 1 0 0 0 0 13101 1 0 0 0 0 14102 1 0 0 0 0 14103 1 0 0 0 0 15104 1 0 0 0 0 15105 1 0 0 0 0 18106 1 0 0 0 0 19107 1 6 0 0 0 20108 1 0 0 0 0 20109 1 0 0 0 0 21110 1 6 0 0 0 22111 1 0 0 0 0 23112 1 0 0 0 0 23113 1 0 0 0 0 24114 1 0 0 0 0 27115 1 6 0 0 0 28116 1 6 0 0 0 29117 1 0 0 0 0 30118 1 0 0 0 0 30119 1 0 0 0 0 31120 1 0 0 0 0 31121 1 0 0 0 0 35122 1 1 0 0 0 36123 1 6 0 0 0 37124 1 0 0 0 0 38125 1 0 0 0 0 38126 1 0 0 0 0 40127 1 0 0 0 0 40128 1 0 0 0 0 42129 1 0 0 0 0 45130 1 1 0 0 0 46131 1 6 0 0 0 47132 1 0 0 0 0 48133 1 6 0 0 0 49134 1 0 0 0 0 51135 1 0 0 0 0 52136 1 0 0 0 0 54137 1 0 0 0 0 55138 1 0 0 0 0 56139 1 0 0 0 0 57140 1 0 0 0 0 60141 1 6 0 0 0 61142 1 0 0 0 0 61143 1 0 0 0 0 62144 1 1 0 0 0 63145 1 0 0 0 0 64146 1 0 0 0 0 64147 1 0 0 0 0 68148 1 1 0 0 0 69149 1 1 0 0 0 70150 1 0 0 0 0 70151 1 0 0 0 0 70152 1 0 0 0 0 71153 1 0 0 0 0 72154 1 0 0 0 0 M END > NP0005139 > NP-MRD > [H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H] > InChI=1S/C50H80N8O16/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-38(66)53-33-21-31(61)24-52-48(72)42-35(63)18-19-57(42)50(74)40(36(64)23-37(51)65)55-47(71)41(44(68)43(67)29-14-16-30(60)17-15-29)56-46(70)34-22-32(62)25-58(34)49(73)39(28(4)59)54-45(33)69/h14-17,26-28,31-36,39-44,59-64,67-68H,5-13,18-25H2,1-4H3,(H2,51,65)(H,52,72)(H,53,66)(H,54,69)(H,55,71)(H,56,70)/t26-,27+,28-,31-,32-,33+,34+,35+,36-,39+,40+,41+,42+,43+,44+/m1/s1 > PFXIZOCFMFTNRB-TWAQXPFFSA-N > C50H80N8O16 > 1049.23 > 1048.569228528 > 16 > 154 > 110.4352797264468 > 0 > 14 > 0 > 0 > (10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide > 0.63 > -3.6156635139999995 > -3.68 > 1 > 4 > 0 > 11.259965508349763 > 9.462034364985936 > -3.177533298147143 > 391.04999999999995 > 263.1589000000001 > 20 > 0 > 2.17e-01 g/l > (10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide > 0 > NP0005139 > L-733686 $$$$