49802583 -OEChem-04162419052D 94 96 0 1 0 0 0 0 0999 V2000 7.6853 -5.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -2.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9029 1.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2886 -5.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9315 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 1.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9780 -6.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 4.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 5.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0811 5.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 -2.5836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -6.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -0.1445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 -4.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 2.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 3.8638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6888 -7.4619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4347 5.9711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7024 7.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 -3.5342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3496 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -4.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -4.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 -0.8888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9959 -4.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -5.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -5.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 1.5503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2780 1.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 -4.8165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9244 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -4.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 -0.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -6.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3316 -5.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -4.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -5.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6208 -4.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 3.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9995 -6.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 3.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 3.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 2.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1456 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1241 5.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4132 6.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7239 7.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9348 -3.4063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -2.4558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 -0.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2425 -5.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 1.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 -6.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -0.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 1.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 0.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 -3.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 -4.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -3.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2806 -1.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 -0.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -7.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 2.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7847 -5.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9491 -6.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -4.6856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -6.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 3.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 1.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1774 0.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8358 4.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 3.7449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 4.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2490 3.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8953 -5.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1029 -7.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0821 -7.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1446 4.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7379 4.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0207 6.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7033 7.7475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1101 7.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8950 7.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1165 6.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 29 2 0 0 0 0 3 35 1 0 0 0 0 3 78 1 0 0 0 0 4 33 2 0 0 0 0 5 41 1 0 0 0 0 5 84 1 0 0 0 0 6 41 2 0 0 0 0 7 42 2 0 0 0 0 8 45 2 0 0 0 0 9 49 1 0 0 0 0 9 87 1 0 0 0 0 10 50 2 0 0 0 0 11 52 2 0 0 0 0 21 12 1 6 0 0 0 12 29 1 0 0 0 0 12 57 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 61 1 0 0 0 0 25 14 1 1 0 0 0 14 33 1 0 0 0 0 14 62 1 0 0 0 0 15 26 1 0 0 0 0 32 15 1 6 0 0 0 15 65 1 0 0 0 0 30 16 1 6 0 0 0 16 42 1 0 0 0 0 16 71 1 0 0 0 0 17 46 1 0 0 0 0 17 50 1 0 0 0 0 17 83 1 0 0 0 0 18 45 1 0 0 0 0 18 85 1 0 0 0 0 18 86 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 90 1 0 0 0 0 20 53 1 0 0 0 0 20 93 1 0 0 0 0 20 94 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 27 1 0 0 0 0 24 34 2 0 0 0 0 25 29 1 0 0 0 0 25 35 1 0 0 0 0 25 58 1 0 0 0 0 27 36 2 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 31 37 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 38 1 0 0 0 0 32 41 1 0 0 0 0 32 66 1 0 0 0 0 34 39 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 40 1 0 0 0 0 36 70 1 0 0 0 0 37 43 2 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 43 76 1 0 0 0 0 44 48 2 0 0 0 0 44 77 1 0 0 0 0 46 79 1 0 0 0 0 46 80 1 0 0 0 0 47 49 2 0 0 0 0 47 81 1 0 0 0 0 48 49 1 0 0 0 0 48 82 1 0 0 0 0 50 51 1 0 0 0 0 51 88 1 0 0 0 0 51 89 1 0 0 0 0 52 53 1 0 0 0 0 53 91 1 0 0 0 0 53 92 1 0 0 0 0 M END > 49802583 > 1 > 1330 > 12 > 12 > 20 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzhngY8zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKdv7C0bOUcAhm9hHY2Ae/yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoic acid > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-oxobutanoic acid > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid > (2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoic acid > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-(glycylamino)acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-butyric acid > InChI=1S/C33H41N9O11/c34-12-27(46)37-14-28(47)38-15-29(48)39-22(9-17-5-7-19(44)8-6-17)30(49)42-25(16-43)32(51)40-23(31(50)41-24(33(52)53)11-26(35)45)10-18-13-36-21-4-2-1-3-20(18)21/h1-8,13,22-25,36,43-44H,9-12,14-16,34H2,(H2,35,45)(H,37,46)(H,38,47)(H,39,48)(H,40,51)(H,41,50)(H,42,49)(H,52,53)/t22-,23-,24-,25-/m0/s1 > OQUVQDXWFIGCDN-QORCZRPOSA-N > -5.6 > 739.29255316 > C33H41N9O11 > 739.7 > C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)CNC(=O)CN > C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)CNC(=O)CN > 337 > 739.29255316 > 0 > 53 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 21 12 6 13 27 8 13 28 8 25 14 5 32 15 6 30 16 6 23 24 8 23 28 8 24 27 8 24 34 8 27 36 8 34 39 8 36 40 8 37 43 8 37 44 8 39 40 8 43 47 8 44 48 8 47 49 8 48 49 8 $$$$