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0 0 0 0 0 0 0 0 0 0 0.5202 0.6373 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7415 4.8149 -0.9664 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 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 20 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 23 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 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 27 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 41 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 5 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 58 10 1 0 0 0 0 36 30 1 0 0 0 0 49 44 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 2 66 1 0 0 0 0 2 67 1 0 0 0 0 3 68 1 6 0 0 0 4 69 1 0 0 0 0 4 70 1 0 0 0 0 4 71 1 0 0 0 0 5 72 1 6 0 0 0 6 73 1 0 0 0 0 9 74 1 0 0 0 0 10 75 1 6 0 0 0 11 76 1 0 0 0 0 11 77 1 0 0 0 0 12 78 1 0 0 0 0 12 79 1 0 0 0 0 13 80 1 0 0 0 0 13 81 1 0 0 0 0 14 82 1 0 0 0 0 14 83 1 0 0 0 0 15 84 1 0 0 0 0 18 85 1 1 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 21 88 1 0 0 0 0 24 89 1 0 0 0 0 24 90 1 0 0 0 0 24 91 1 0 0 0 0 27 92 1 1 0 0 0 28 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 0 0 0 0 29 96 1 0 0 0 0 31 97 1 0 0 0 0 32 98 1 0 0 0 0 34 99 1 0 0 0 0 35100 1 0 0 0 0 36101 1 0 0 0 0 38102 1 0 0 0 0 38103 1 0 0 0 0 38104 1 0 0 0 0 41105 1 1 0 0 0 42106 1 0 0 0 0 42107 1 0 0 0 0 43108 1 0 0 0 0 43109 1 0 0 0 0 45110 1 0 0 0 0 46111 1 0 0 0 0 47112 1 0 0 0 0 48113 1 0 0 0 0 49114 1 0 0 0 0 50115 1 0 0 0 0 53116 1 6 0 0 0 54117 1 1 0 0 0 55118 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 56121 1 0 0 0 0 56122 1 0 0 0 0 56123 1 0 0 0 0 57124 1 0 0 0 0 62125 1 0 0 0 0 M END > NP0015082 > 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(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[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])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > InChI=1S/C44H63N7O11/c1-8-27(4)36(43(59)60)49-44(61)47-32-16-12-13-25-45-39(56)42(62-28(5)52)51(7)41(58)34(24-20-30-17-21-31(53)22-18-30)50(6)40(57)33(23-19-29-14-10-9-11-15-29)46-38(55)35(26(2)3)48-37(32)54/h9-11,14-15,17-18,21-22,26-27,32-36,42,53H,8,12-13,16,19-20,23-25H2,1-7H3,(H,45,56)(H,46,55)(H,48,54)(H,59,60)(H2,47,49,61)/t27-,32-,33-,34-,35+,36+,42-/m0/s1 > LMUYCADAZNMKRY-WRDMULILSA-N > C45H67N7O9S > 882.13 > 881.472097939 > 10 > 125 > 92.44566444008605 > 0 > 7 > 0 > 0 > (2R,3S)-2-({[(3S,6S,9S,12R,15S)-3-(acetyloxy)-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid > 2.52 > 3.0899864743333296 > -4.84 > 1 > 3 > -1 > 9.504372210008077 > 3.877653894398292 > -5.958289004257144 > 252.87999999999997 > 226.05740000000006 > 14 > 0 > 1.24e-02 g/l > (2R,3S)-2-({[(3S,6S,9S,12R,15S)-3-(acetyloxy)-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid > 0 > NP0015082 > Ile+CO[Lys+Val+Hph+MeHty+AcSer] $$$$