1127423 -OEChem-04202400033D 50 52 0 0 0 0 0 0 0999 V2000 -0.9711 1.8351 -0.4117 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 1.7651 -0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 -2.5078 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -2.8563 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 2.1101 -0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 2.3608 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 -0.0543 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 0.6077 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 -0.5031 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 0.0619 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 1.4165 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 2.4280 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6276 0.1168 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 0.9770 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -0.6475 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 0.1968 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -2.0739 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 0.8936 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 0.3405 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -3.9163 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 1.1018 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.9342 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -4.1440 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 0.5650 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -1.4707 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 -0.7211 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 3.0526 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -0.9593 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 -1.2891 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 3.1272 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 3.0070 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3813 0.8912 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9152 -0.7857 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6684 -0.1020 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 1.2802 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9362 1.8234 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5994 0.1331 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 -1.0299 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -4.3651 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -4.3879 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -1.5350 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -3.6654 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -3.6994 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -5.2123 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 1.0867 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -2.4687 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -1.1393 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 2.5469 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9665 3.2322 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 4.0349 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 1127423 > 0.8 > 11 59 82 61 105 76 21 90 10 80 31 47 9 113 74 29 55 14 112 43 50 106 23 64 42 4 93 54 116 67 12 39 101 65 78 46 110 97 30 17 5 41 45 88 96 84 83 107 92 99 15 108 40 19 85 73 24 26 89 114 37 58 51 111 52 63 77 20 68 53 1 91 75 7 62 25 27 49 103 87 36 60 3 104 32 98 57 94 48 117 86 81 18 38 16 35 28 115 34 72 2 66 100 79 69 109 102 8 71 56 6 22 33 44 70 95 13 > 29 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.54 19 0.09 2 -0.56 20 0.28 21 0.08 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.43 38 0.37 4 -0.57 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.49 8 0.28 9 0.18 > 7.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 6 19 21 22 24 25 26 rings 6 2 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 001133FF0000000B > 89.2546 > 45.745 > 10 15 18261106430903028936 11405975 8 18412543228316206256 11578080 2 16700312338991800594 12236239 1 17917993867657996325 12403259 415 18336261262758868837 12592029 89 18335424508719227915 12925494 130 18049157766199371409 13140716 1 18193006022384042449 13402501 40 18411140195475706382 13533116 47 18202285779983825708 13544592 145 18341339898962641950 138480 1 17688587161117414502 14028597 1 17845667945427215587 14790565 3 18410578366213687625 15042514 8 18262244451391781163 15927050 60 18410572885962707167 17913733 40 18339659858133342299 1813 80 17022900172873731620 19141452 34 18410576222956136638 20028762 73 18343300366428140407 20197701 30 18410008836496722647 20642791 13 18124026003751563294 20645477 56 18408884053049515348 21033648 29 18337376176081709392 21065198 57 18412261770508925604 21236236 1 18341612676746960231 21279426 13 18194967331303850564 21859007 373 17896863400986474956 22224240 67 18411986867269846113 23402539 116 18342171176802806013 23559900 14 18343581867749355368 23569917 315 18411144662364150199 3004659 81 18334860498631408444 3178227 256 18336844047635692977 3298306 158 18337952277350935902 335352 9 18410857655605770710 338550 245 18261118499554850286 3545911 37 18412828001717381172 3680242 22 18335699382816657362 38695281 34 18202003188205479007 4073 2 18263082275046518882 495365 180 17632288000231207178 5104073 3 18339641247855042546 5265222 85 18262816171747263366 5385378 56 18265623091351340563 59755656 215 18262239919700124215 6138700 20 18265338300792161854 9709674 26 18268431411858366454 > 525.17 14.26 3.96 0.92 1.01 3.72 0.25 -7.03 1.49 -2.18 1.04 0.06 -0.21 1.12 > 1114.345 > 296 > 2 5 10 $$$$