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C 0 0 0 0 0 0 0 0 0 0 0 0 12.2188 0.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2439 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0006 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8100 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4413 1.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8946 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8946 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8007 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8007 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3969 2.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7083 2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6194 3.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2373 -5.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9308 3.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8864 3.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9175 -6.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0855 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7975 4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 4.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 4.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 4.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 5.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9356 -2.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8218 -2.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3001 -3.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4775 -4.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4801 0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9195 -4.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6947 -3.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2849 -3.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3738 -2.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5985 -2.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0083 -3.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6178 1.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2274 -0.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9177 -0.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8874 -1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8874 1.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3364 -1.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 2.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.0806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4763 3.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0243 4.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 1.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7023 2.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 1.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4630 -7.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3392 -7.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3719 -6.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2683 1.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6780 1.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9028 2.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4020 4.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9355 4.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1931 4.5273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 3.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 3.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 4.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 4.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 4.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 22 2 0 0 0 0 5 30 1 0 0 0 0 5 40 1 0 0 0 0 6 31 2 0 0 0 0 7 33 1 0 0 0 0 7 42 1 0 0 0 0 8 34 2 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 90 1 0 0 0 0 11 49 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 31 1 0 0 0 0 13 37 1 0 0 0 0 13 68 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 1 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 61 1 1 0 0 0 23 27 1 0 0 0 0 24 31 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 30 2 0 0 0 0 25 32 1 0 0 0 0 26 28 2 0 0 0 0 26 64 1 0 0 0 0 27 29 2 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 30 33 1 0 0 0 0 32 35 2 0 0 0 0 32 67 1 0 0 0 0 33 36 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 41 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 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 43 2 0 0 0 0 41 44 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 45 1 0 0 0 0 43 84 1 0 0 0 0 44 46 2 0 0 0 0 44 85 1 0 0 0 0 45 47 2 0 0 0 0 45 86 1 0 0 0 0 46 47 1 0 0 0 0 46 87 1 0 0 0 0 48 49 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 M END > 70036254 > 1 > 1120 > 10 > 2 > 16 > AAADcfB/PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgIQCAAADh7hmCYyzoPABgCIAiXSWAKCCAAhJwAIiIFO7ogPJzbFs5+HOCrn9hHb6AfV0PMOIABBIAAKQABAAIJAABSAAAAAAAAAAA== > 2-[4-[2-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]acetic acid > 2-[4-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]ethyl]phenoxy]acetic acid > 2-[4-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]acetic acid > 2-[4-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]acetic acid > 2-[4-[2-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]ethyl]phenoxy]ethanoic acid > 2-[4-[2-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]acetic acid > InChI=1S/C36H41ClN2O10/c1-22(40)48-21-36(2,3)20-39-28-14-11-24(37)17-27(28)33(26-7-6-8-29(45-4)34(26)46-5)49-30(35(39)44)18-31(41)38-16-15-23-9-12-25(13-10-23)47-19-32(42)43/h6-14,17,30,33H,15-16,18-21H2,1-5H3,(H,38,41)(H,42,43)/t30-,33-/m1/s1 > KKEQRCLFNXXGAF-LXANVCGNSA-N > 4.9 > 696.2449732 > C36H41ClN2O10 > 697.2 > CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCCC3=CC=C(C=C3)OCC(=O)O)C4=C(C(=CC=C4)OC)OC > CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)NCCC3=CC=C(C=C3)OCC(=O)O)C4=C(C(=CC=C4)OC)OC > 150 > 696.2449732 > 0 > 49 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 17 23 8 17 26 8 18 24 5 21 61 5 23 27 8 25 30 8 25 32 8 26 28 8 27 29 8 28 29 8 30 33 8 32 35 8 33 36 8 35 36 8 41 43 8 41 44 8 43 45 8 44 46 8 45 47 8 46 47 8 $$$$