Mrv1652307042107013D 124126 0 0 0 0 999 V2000 1.5238 4.8228 3.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 4.4091 2.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8900 3.1937 1.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1283 2.0074 2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 2.9476 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3758 2.7281 1.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 1.5769 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 1.3406 2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 0.5284 0.7977 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0361 0.1868 1.3335 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -0.0159 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 0.0517 -0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4081 -0.2953 1.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5701 -0.5366 0.2342 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1421 0.8429 -0.0434 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3466 0.7583 -0.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9997 0.0829 -2.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2377 0.0357 -3.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8560 -0.6461 -4.3375 N 0 0 2 0 0 0 0 0 0 0 0 0 -8.4685 -1.4503 0.9134 C 0 0 0 0 0 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4.0344 4.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 5.6594 4.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 5.2404 3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 5.2796 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 4.2445 3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 3.4381 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 1.8586 3.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 2.2557 3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 1.1396 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 3.9124 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 3.6681 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 0.8166 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 0.1093 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5671 -0.3399 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1387 -0.9071 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3632 1.4148 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3007 1.4276 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1976 0.2075 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7399 1.7853 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1540 0.5954 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6636 -0.9755 -2.0107 H 0 0 0 0 0 0 0 0 0 0 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-6.5521 3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -5.4278 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -3.0330 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -0.8500 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 -1.3273 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 -0.0585 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 -2.2618 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6728 -2.5866 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 1.1313 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1464 -0.3318 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -0.4503 2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 0.5544 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 2.4017 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 2.4122 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 4.2306 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 4.2008 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 4.9431 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 6.5172 -4.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 7.4715 -5.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 6.7889 -4.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 5.1590 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 0.1206 -0.1067 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 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 24 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 2 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 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 38 1 0 0 0 0 38 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 43 45 2 0 0 0 0 41 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 48 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 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 50 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 5 1 0 0 0 0 37 32 1 0 0 0 0 58 53 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 2 65 1 0 0 0 0 2 66 1 0 0 0 0 3 67 1 6 0 0 0 4 68 1 0 0 0 0 4 69 1 0 0 0 0 4 70 1 0 0 0 0 5 71 1 6 0 0 0 6 72 1 0 0 0 0 9 73 1 6 0 0 0 10 74 1 0 0 0 0 13 75 1 0 0 0 0 14 76 1 6 0 0 0 15 77 1 0 0 0 0 15 78 1 0 0 0 0 16 79 1 0 0 0 0 16 80 1 0 0 0 0 17 81 1 0 0 0 0 17 82 1 0 0 0 0 18 83 1 0 0 0 0 18 84 1 0 0 0 0 19 85 1 0 0 0 0 19 86 1 0 0 0 0 22 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 25 92 1 0 0 0 0 25 93 1 0 0 0 0 26 94 1 0 0 0 0 26 95 1 0 0 0 0 27 96 1 0 0 0 0 30 97 1 6 0 0 0 31 98 1 0 0 0 0 31 99 1 0 0 0 0 33100 1 0 0 0 0 34101 1 0 0 0 0 35102 1 0 0 0 0 36103 1 0 0 0 0 37104 1 0 0 0 0 38105 1 0 0 0 0 41106 1 1 0 0 0 42107 1 0 0 0 0 42108 1 0 0 0 0 44109 1 0 0 0 0 44110 1 0 0 0 0 47111 1 0 0 0 0 47112 1 0 0 0 0 47113 1 0 0 0 0 50114 1 6 0 0 0 51115 1 0 0 0 0 51116 1 0 0 0 0 52117 1 0 0 0 0 52118 1 0 0 0 0 54119 1 0 0 0 0 55120 1 0 0 0 0 56121 1 0 0 0 0 57122 1 0 0 0 0 58123 1 0 0 0 0 59124 1 0 0 0 0 M END > NP0014324 > 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])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[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])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] > InChI=1S/C43H63N9O9/c1-4-27(2)36-40(57)47-31(22-21-28-15-7-5-8-16-28)41(58)52(3)34(26-35(45)53)39(56)48-33(25-29-17-9-6-10-18-29)37(54)46-24-14-12-19-30(38(55)51-36)49-43(61)50-32(42(59)60)20-11-13-23-44/h5-10,15-18,27,30-34,36H,4,11-14,19-26,44H2,1-3H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,56)(H,51,55)(H,59,60)(H2,49,50,61)/t27-,30-,31+,32-,33+,34-,36+/m1/s1 > PKSSHNFKYXYKNH-UHFFFAOYSA-N > C43H63N9O9 > 850.031 > 849.474874645 > 10 > 124 > 91.58039211038597 > 0 > 9 > 0 > 0 > (2R)-6-amino-2-({[(3S,6R,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6-(carbamoylmethyl)-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)hexanoic acid > -1.31 > -1.589432149731033 > -4.86 > 1 > 3 > 0 > 11.86834902038382 > 3.5915003630878237 > 10.196003786564528 > 284.24999999999994 > 224.897 > 16 > 0 > 1.16e-02 g/l > (2R)-6-amino-2-({[(3S,6R,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6-(carbamoylmethyl)-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)hexanoic acid > 0 > NP0014324 > Anabaenopeptin 850 $$$$