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0 0 0 0 0 0 0 0 0 0 0 0 0.4195 3.6260 -0.4736 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 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 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 9 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 32 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 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 51 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 5 1 0 0 0 0 21 16 1 0 0 0 0 41 35 1 0 0 0 0 60 54 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 2 67 1 0 0 0 0 2 68 1 0 0 0 0 3 69 1 6 0 0 0 4 70 1 0 0 0 0 4 71 1 0 0 0 0 4 72 1 0 0 0 0 5 73 1 6 0 0 0 6 74 1 0 0 0 0 9 75 1 1 0 0 0 10 76 1 0 0 0 0 13 77 1 0 0 0 0 14 78 1 6 0 0 0 15 79 1 0 0 0 0 15 80 1 0 0 0 0 17 81 1 0 0 0 0 18 82 1 0 0 0 0 19 83 1 0 0 0 0 20 84 1 0 0 0 0 21 85 1 0 0 0 0 24 86 1 0 0 0 0 25 87 1 0 0 0 0 25 88 1 0 0 0 0 26 89 1 0 0 0 0 26 90 1 0 0 0 0 27 91 1 0 0 0 0 27 92 1 0 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 0 0 0 0 32 96 1 1 0 0 0 33 97 1 0 0 0 0 33 98 1 0 0 0 0 34 99 1 0 0 0 0 34100 1 0 0 0 0 36101 1 0 0 0 0 37102 1 0 0 0 0 39103 1 0 0 0 0 40104 1 0 0 0 0 41105 1 0 0 0 0 42106 1 0 0 0 0 45107 1 6 0 0 0 46108 1 0 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 48111 1 0 0 0 0 48112 1 0 0 0 0 48113 1 0 0 0 0 51114 1 1 0 0 0 52115 1 0 0 0 0 52116 1 0 0 0 0 53117 1 0 0 0 0 53118 1 0 0 0 0 55119 1 0 0 0 0 56120 1 0 0 0 0 58121 1 0 0 0 0 59122 1 0 0 0 0 60123 1 0 0 0 0 61124 1 0 0 0 0 M END > NP0014328 > NP-MRD > [H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > InChI=1S/C46H61N7O10/c1-5-28(2)39-43(59)49-37(25-19-31-16-22-34(55)23-17-31)44(60)53(4)29(3)40(56)48-36(24-18-30-14-20-33(54)21-15-30)41(57)47-26-10-9-13-35(42(58)52-39)50-46(63)51-38(45(61)62)27-32-11-7-6-8-12-32/h6-8,11-12,14-17,20-23,28-29,35-39,54-55H,5,9-10,13,18-19,24-27H2,1-4H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)/t28-,29-,35-,36+,37+,38-,39-/m1/s1 > PQROCLKHWNWBTI-UHFFFAOYSA-N > C46H61N7O10 > 872.033 > 871.447991192 > 10 > 124 > 93.16989828882129 > 0 > 9 > 0 > 0 > (2R)-2-({[(3S,6R,9S,12R,15R)-12-[(2R)-butan-2-yl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid > 2.30 > 3.7479547523333343 > -5.04 > 1 > 4 > -1 > 9.203626917909038 > 3.8174335052078145 > -5.958289002363689 > 255.6 > 232.909 > 13 > 0 > 7.99e-03 g/l > (2R)-2-({[(3S,6R,9S,12R,15R)-12-[(2R)-butan-2-yl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid > 0 > NP0014328 > Anabaenopeptin 871 $$$$