11094085 -OEChem-04162404452D 116115 0 1 0 0 0 0 0999 V2000 15.5273 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -4.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -5.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -4.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -4.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -4.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 -6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 -2.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 1.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5273 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -7.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -4.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8733 -6.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2719 -5.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 -6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1753 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -7.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4153 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2392 -5.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6192 -6.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1413 -0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5398 0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 2.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 1.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -5.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 2.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 2.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 2.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 3.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 4.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 5.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 3.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8794 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6394 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 5.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 5.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 2.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5284 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 2 36 2 0 0 0 0 3 37 2 0 0 0 0 4 40 1 0 0 0 0 4103 1 0 0 0 0 5 39 2 0 0 0 0 6 45 2 0 0 0 0 7 52 1 0 0 0 0 7111 1 0 0 0 0 8 53 1 0 0 0 0 8114 1 0 0 0 0 9 52 2 0 0 0 0 10 56 1 0 0 0 0 10115 1 0 0 0 0 11 53 2 0 0 0 0 12 54 2 0 0 0 0 13 55 2 0 0 0 0 14 56 2 0 0 0 0 15 59 1 0 0 0 0 15116 1 0 0 0 0 16 59 2 0 0 0 0 27 17 1 6 0 0 0 17 36 1 0 0 0 0 17 65 1 0 0 0 0 29 18 1 1 0 0 0 18 39 1 0 0 0 0 18 76 1 0 0 0 0 30 19 1 6 0 0 0 19 37 1 0 0 0 0 19 79 1 0 0 0 0 31 20 1 6 0 0 0 20 45 1 0 0 0 0 20 82 1 0 0 0 0 21 32 1 0 0 0 0 44 21 1 1 0 0 0 21 85 1 0 0 0 0 42 22 1 1 0 0 0 22 55 1 0 0 0 0 22 97 1 0 0 0 0 23 54 1 0 0 0 0 23 57 1 0 0 0 0 23108 1 0 0 0 0 48 24 1 6 0 0 0 24109 1 0 0 0 0 24110 1 0 0 0 0 25 58 1 0 0 0 0 25112 1 0 0 0 0 25113 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 63 1 0 0 0 0 29 35 1 0 0 0 0 29 37 1 0 0 0 0 29 64 1 0 0 0 0 30 36 1 0 0 0 0 30 40 1 0 0 0 0 30 66 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 31 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 41 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 38 43 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 41 52 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 45 1 0 0 0 0 42 47 1 0 0 0 0 42 86 1 0 0 0 0 43 53 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 44 51 1 0 0 0 0 44 56 1 0 0 0 0 44 89 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 47 59 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 48 54 1 0 0 0 0 48 94 1 0 0 0 0 49 50 1 0 0 0 0 49 95 1 0 0 0 0 49 96 1 0 0 0 0 50 58 1 0 0 0 0 50 98 1 0 0 0 0 50 99 1 0 0 0 0 51100 1 0 0 0 0 51101 1 0 0 0 0 51102 1 0 0 0 0 55 57 1 0 0 0 0 57104 1 0 0 0 0 57105 1 0 0 0 0 58106 1 0 0 0 0 58107 1 0 0 0 0 M END > 11094085 > 1 > 1510 > 18 > 14 > 30 > AAADcfB//gAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjhgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACUB4AgCAUQAAGNgCQAAG/HwIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxyethyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid > (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxobutyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (4S)-4-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid > (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxyethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-5-keto-valeric acid > InChI=1S/C34H57N9O16/c1-16(2)12-21(31(55)38-17(3)34(58)59)42-33(57)23(15-44)43-30(54)20(8-10-26(48)49)40-29(53)19(7-9-25(46)47)41-32(56)22(13-27(50)51)39-24(45)14-37-28(52)18(36)6-4-5-11-35/h16-23,44H,4-15,35-36H2,1-3H3,(H,37,52)(H,38,55)(H,39,45)(H,40,53)(H,41,56)(H,42,57)(H,43,54)(H,46,47)(H,48,49)(H,50,51)(H,58,59)/t17-,18-,19-,20-,21-,22-,23-/m0/s1 > JYGRAOYMDDFOSM-FQJIPJFPSA-N > -9.3 > 847.39232676 > C34H57N9O16 > 847.9 > CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCCN)N > C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N > 425 > 847.39232676 > 0 > 59 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 27 17 6 29 18 5 30 19 6 31 20 6 44 21 5 42 22 5 48 24 6 $$$$