44825349 -OEChem-05062422323D 54 57 0 0 0 0 0 0 0999 V2000 4.9046 -0.9614 -2.4094 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 -0.2460 0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 0.1017 2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -0.7852 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 0.4393 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 -0.9081 0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -2.3285 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -0.9046 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -3.0320 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -0.7309 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -2.0139 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 0.2001 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 1.4494 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 1.5246 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 -2.2461 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 0.0212 1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 2.6087 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 2.7703 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 0.0813 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 -1.2452 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6539 -1.1929 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 3.8408 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 3.9212 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 -0.4418 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3614 -0.2368 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9353 0.8816 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.4552 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -0.7277 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 0.3945 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 0.2215 -2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -2.7274 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -2.4507 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -3.3443 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -3.9246 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -3.2549 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 2.5802 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 2.8613 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5317 0.7056 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2216 -1.7767 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3956 -1.8236 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 4.7343 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 4.8793 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 0.4649 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 -1.2942 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1697 -0.8478 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9158 -0.7872 -3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8012 0.6826 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1831 1.2148 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6849 0.2896 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4310 1.7788 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8813 -0.8384 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -0.4798 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 1.0974 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 0.7335 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 30 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 28 2 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 38 1 0 0 0 0 20 27 2 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 44825349 > 1 > 1 4 10 25 39 18 76 30 34 49 72 69 12 42 64 79 11 66 3 61 45 54 62 63 6 40 77 41 60 37 27 19 29 31 71 38 55 5 33 28 46 21 73 43 75 7 9 13 17 24 20 2 47 68 56 22 36 59 16 23 57 74 50 58 14 51 35 15 32 78 65 48 67 26 70 52 53 44 8 > 35 1 -0.08 10 0.34 11 -0.17 12 0.09 14 0.31 15 -0.11 16 0.63 17 -0.15 18 -0.15 2 -0.43 20 -0.01 21 0.3 22 -0.15 23 -0.15 24 0.34 27 -0.15 28 0.57 29 -0.15 3 -0.57 30 -0.11 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 5 -0.62 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.73 7 0.14 8 -0.14 9 0.14 > 8.4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 19 25 26 hydrophobe 5 1 20 27 29 30 rings 5 7 8 9 10 11 rings 6 13 14 17 18 22 23 rings 6 5 8 10 12 13 14 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 02ABFB0500000001 > 79.9689 > 45.795 > 10693767 8 18272654545578707110 10816530 90 18187358870065101552 11115154 58 18130793330765199921 11135609 187 18123192561591065456 11386260 185 18339625842330351365 11578080 2 17388547292081659364 11607047 74 16772091773578152473 11621639 179 18114731635147767285 12838862 33 18335423521989826276 13140716 1 17976009710572118248 13540713 5 18046914767052478066 13911987 19 18115609122525036070 14068700 675 17989485190941311049 14681490 219 18409449171940490845 14767858 380 18335712641427776398 14790565 3 17975454323951512816 14931854 50 18334303041223857502 15183329 4 18410568462762518299 15328829 1 17844833446177073859 15439362 3 18121217846923149964 15475509 35 14836125403951521022 15950262 2 14780416581456158134 16988056 13 18187922928178601941 17492 54 18335433369785431058 21304304 249 14549015490150986701 221357 26 18334568023995500373 23559900 14 18410567427475148363 23576562 1 18338796853200970679 24771293 8 18272096015637231016 24771750 20 17829069932294663196 249057 3 18341891926893558455 3004659 81 18060413625835997635 3534868 343 18045220445124959786 4353968 344 18194973946793754798 465052 167 13039191381882034894 6004065 56 18341051929947919816 9658208 31 16805601495754221051 > 593.67 18.96 3.43 2 37.59 3.36 0.68 -5.52 16.95 -3.26 -0.86 0.33 -0.51 -0.55 > 1276.92 > 330.3 > 2 5 10 $$$$