73352 -OEChem-04262400402D 115115 0 1 0 0 0 0 0999 V2000 11.5263 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 8.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 8.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -6.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -6.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -8.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -3.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 3.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -7.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 -8.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 3.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 4.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -2.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -3.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 7.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -6.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 7.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 6.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -7.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 8.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -7.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -8.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -8.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 8.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -8.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -7.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 1 1 1 0 0 0 1 91 1 0 0 0 0 29 2 1 6 0 0 0 2 92 1 0 0 0 0 36 3 1 6 0 0 0 3 93 1 0 0 0 0 4 32 2 0 0 0 0 5 34 2 0 0 0 0 6 35 2 0 0 0 0 7 38 2 0 0 0 0 8 42 2 0 0 0 0 48 9 1 1 0 0 0 9107 1 0 0 0 0 10 47 2 0 0 0 0 11 49 2 0 0 0 0 12 50 1 0 0 0 0 12108 1 0 0 0 0 13 53 1 0 0 0 0 13112 1 0 0 0 0 14 53 2 0 0 0 0 15 58 1 0 0 0 0 15115 1 0 0 0 0 16 57 2 0 0 0 0 27 17 1 1 0 0 0 17 32 1 0 0 0 0 17 67 1 0 0 0 0 26 18 1 6 0 0 0 18 35 1 0 0 0 0 18 69 1 0 0 0 0 31 19 1 6 0 0 0 19 34 1 0 0 0 0 19 71 1 0 0 0 0 33 20 1 1 0 0 0 20 38 1 0 0 0 0 20 76 1 0 0 0 0 30 21 1 1 0 0 0 21 47 1 0 0 0 0 21 77 1 0 0 0 0 22 42 1 0 0 0 0 43 22 1 1 0 0 0 22 89 1 0 0 0 0 46 23 1 6 0 0 0 23 57 1 0 0 0 0 23 98 1 0 0 0 0 24 49 1 0 0 0 0 24104 1 0 0 0 0 24105 1 0 0 0 0 59 25 1 1 0 0 0 25113 1 0 0 0 0 25114 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 27 62 1 0 0 0 0 28 40 1 0 0 0 0 28 63 1 0 0 0 0 29 41 1 0 0 0 0 29 64 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 65 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 31 66 1 0 0 0 0 33 37 1 0 0 0 0 33 42 1 0 0 0 0 33 68 1 0 0 0 0 36 45 1 0 0 0 0 36 70 1 0 0 0 0 37 44 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 39 49 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 43 48 1 0 0 0 0 43 53 1 0 0 0 0 43 84 1 0 0 0 0 44 51 2 0 0 0 0 44 52 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 46 88 1 0 0 0 0 48 54 1 0 0 0 0 48 90 1 0 0 0 0 50 94 1 0 0 0 0 50 95 1 0 0 0 0 51 55 1 0 0 0 0 51 96 1 0 0 0 0 52 56 2 0 0 0 0 52 97 1 0 0 0 0 54 99 1 0 0 0 0 54100 1 0 0 0 0 54101 1 0 0 0 0 55 58 2 0 0 0 0 55102 1 0 0 0 0 56 58 1 0 0 0 0 56103 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59106 1 0 0 0 0 60109 1 0 0 0 0 60110 1 0 0 0 0 60111 1 0 0 0 0 M END > 73352 > 1 > 1530 > 17 > 16 > 24 > AAADcfB//gAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyDoLAAgCIAiHSGAACAAAgIAAIiIGOCIgKdj6C0TOUcAAn9hGYmAedyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoic acid > (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxybutanoic acid > (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid > (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid > (2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoic acid > (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butyric acid > InChI=1S/C35H55N9O16/c1-13(36)28(52)40-22(12-45)31(55)41-25(15(3)47)33(57)43-26(16(4)48)34(58)42-24(14(2)46)32(56)39-21(11-23(37)51)29(53)38-20(10-18-6-8-19(50)9-7-18)30(54)44-27(17(5)49)35(59)60/h6-9,13-17,20-22,24-27,45-50H,10-12,36H2,1-5H3,(H2,37,51)(H,38,53)(H,39,56)(H,40,52)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,59,60)/t13-,14+,15+,16+,17+,20-,21-,22-,24-,25-,26-,27-/m0/s1 > IWHCAJPPWOMXNW-LYKMMFCUSA-N > -8.6 > 857.37667670 > C35H55N9O16 > 857.9 > CC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N)O > C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)O > 432 > 857.37667670 > 0 > 60 > 12 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 28 1 5 27 17 5 26 18 6 31 19 6 29 2 6 33 20 5 30 21 5 43 22 5 46 23 6 59 25 5 36 3 6 44 51 8 44 52 8 51 55 8 52 56 8 55 58 8 56 58 8 48 9 5 $$$$