1012180 -OEChem-04262411443D 47 50 0 0 0 0 0 0 0999 V2000 5.6483 -3.3199 -2.3419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7274 -3.3814 0.1359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 0.6873 2.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6145 -0.1248 -1.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 1.5607 -0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -0.1131 0.4105 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -0.5079 0.8825 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -0.9226 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 2.1669 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 0.8956 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 2.4612 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 0.3450 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 -0.0345 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -0.5628 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 3.1309 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 3.7242 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 0.4859 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 4.3862 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 4.6828 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 -1.4149 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -0.5911 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -2.2916 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1770 -1.4680 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 -2.3181 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1435 -1.0453 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 -0.4845 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1557 -1.5017 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3908 -0.7071 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4501 -1.6231 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6852 -0.8282 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7149 -1.2862 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -1.0237 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 2.9285 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 3.9814 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 5.1287 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 5.6598 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -1.3931 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 0.0654 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -0.2834 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 -1.4753 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 -0.8245 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 -1.1856 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9604 -1.7667 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6496 -0.3463 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2520 -1.9797 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8928 -0.5663 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7227 -1.3805 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 3 17 2 0 0 0 0 4 26 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 26 1 0 0 0 0 7 41 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 31 2 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 1012180 > 1 > 2 29 25 24 19 13 30 9 17 1 18 22 27 23 10 21 4 16 12 8 3 20 14 5 26 28 11 6 7 15 > 45 1 -0.18 10 0.09 11 0.31 12 0.31 13 -0.15 15 -0.15 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.18 25 0.12 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.43 7 -0.43 8 -0.55 > 7 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 14 20 21 22 23 24 rings 6 25 27 28 29 30 31 rings 6 5 9 10 11 12 13 rings 6 9 11 15 16 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 000F71D400000002 > 101.7718 > 52.371 > 10 15 12103844566525982155 10411042 1 18336265652864005680 10952577 141 11455307597755238098 10981352 41 17917993846025333430 11297750 10 18340193108488560520 11331351 85 18131063823162374537 11386260 185 18188760769350753909 11607047 403 18057876051604913864 11720765 8 18338513152819991393 1200032 147 12251903694056887840 13540713 4 17460609262110870457 13673619 4 18040432192302439597 13782708 43 18041566961565194643 14068700 675 18271810086093430680 14400156 350 17899412271468130860 15152005 77 17916583120640444222 15183329 4 18040712546340217147 15320294 125 17346873447346100255 15419008 47 17894905218495916589 18365409 1 17829048715020149589 2026 5 18341328899494426727 20465049 17 18040710385866425723 20771845 65 18273495680579773376 21133410 58 18336541707096889607 21315759 40 17774722074052398383 21365058 113 18259707813410131389 221357 26 18186795907443127805 22224240 67 10015860990194060523 23536364 44 18042675122518424940 23559900 14 18337105800032747347 249057 25 17917161584821904921 255183 451 18411142437063863964 3103668 31 18042960974594811893 3918712 181 8646476419641205886 4066623 53 17967532372199951804 4339292 15 18341051793221876166 44317340 157 18193275433003399033 46194498 28 18260261997092539365 5372103 7 16517395390494438996 54076057 255 13984660369454062991 57527293 21 14692557824200460864 5758199 1 9007053574188572779 59521099 67 18270675480752921073 59682541 52 18335142050442861317 70251023 43 18408887300667101728 9658208 31 16443907309953004361 9831232 110 18335421296479842207 9962374 69 18270108145484175583 > 610.04 23.93 4.94 1.55 42 6.4 0.14 -32.94 4.09 -8.03 2.27 -0.26 -0.63 0.7 > 1329.808 > 331.8 > 2 5 10 $$$$