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8.0493 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 6.9361 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 9.0981 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 9.8030 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 7.6682 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 7.1367 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 6.7741 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 8.8821 3.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 9.4363 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 1.5638 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 0.8632 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 0.8232 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 -1.1757 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -1.7526 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -4.3605 -4.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -5.1703 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -3.6590 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 -4.2031 -4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -2.1332 -4.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -2.4362 -6.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 -0.6537 -5.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 -1.1385 -6.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 -0.8300 -4.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 1.0169 -3.8516 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 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 2 3 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 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 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 25 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 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 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 48 9 1 0 0 0 0 59 50 1 0 0 0 0 46 11 1 0 0 0 0 45 39 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 2 64 1 0 0 0 0 2 65 1 0 0 0 0 3 66 1 0 0 0 0 3 67 1 0 0 0 0 4 68 1 0 0 0 0 4 69 1 0 0 0 0 5 70 1 0 0 0 0 5 71 1 0 0 0 0 9 72 1 1 0 0 0 10 73 1 0 0 0 0 10 74 1 0 0 0 0 11 75 1 1 0 0 0 12 76 1 0 0 0 0 12 77 1 0 0 0 0 13 78 1 1 0 0 0 16 79 1 0 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 20 86 1 0 0 0 0 20 87 1 0 0 0 0 23 88 1 0 0 0 0 23 89 1 0 0 0 0 24 90 1 0 0 0 0 24 91 1 0 0 0 0 28 92 1 6 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 30 95 1 6 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 31 98 1 0 0 0 0 32 99 1 0 0 0 0 32100 1 0 0 0 0 32101 1 0 0 0 0 33102 1 0 0 0 0 36103 1 1 0 0 0 37104 1 0 0 0 0 38105 1 0 0 0 0 38106 1 0 0 0 0 40107 1 0 0 0 0 41108 1 0 0 0 0 43109 1 0 0 0 0 44110 1 0 0 0 0 45111 1 0 0 0 0 46112 1 1 0 0 0 47113 1 0 0 0 0 47114 1 0 0 0 0 48115 1 6 0 0 0 50116 1 1 0 0 0 52117 1 6 0 0 0 53118 1 0 0 0 0 53119 1 0 0 0 0 54120 1 0 0 0 0 55121 1 1 0 0 0 56122 1 0 0 0 0 57123 1 6 0 0 0 58124 1 0 0 0 0 59125 1 6 0 0 0 60126 1 0 0 0 0 M END > NP0014318 > NP-MRD > [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N1[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C41H66N6O13/c1-4-5-6-9-33(51)58-30-19-24-18-28(37(55)44-14-7-8-15-45-41(42)43)47(27(24)20-31(30)59-40-36(54)35(53)34(52)32(21-48)60-40)39(57)26(16-22(2)3)46-38(56)29(50)17-23-10-12-25(49)13-11-23/h10-13,22,24,26-32,34-36,40,48-50,52-54H,4-9,14-21H2,1-3H3,(H,44,55)(H,46,56)(H4,42,43,45)/t24-,26+,27+,28+,29+,30+,31-,32+,34+,35+,36-,40-/m1/s1 > RNJJAHMIEZTNON-UHFFFAOYSA-N > C41H66N6O13 > 851.008 > 850.468786209 > 15 > 126 > 88.43494408698236 > 0 > 10 > 0 > 0 > (2S,3aR,5S,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-{2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl}-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1H-indol-5-yl hexanoate > 0.46 > -0.8818461021306401 > -3.61 > 1 > 4 > 1 > 11.94138339369403 > 9.493796146439276 > 11.192327347234473 > 309.04999999999995 > 215.19299999999998 > 22 > 0 > 2.07e-01 g/l > (2S,3aR,5S,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-{2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl}-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydroindol-5-yl hexanoate > 0 > NP0014318 > Aeruginosin 850 $$$$