54718784 -OEChem-03282404433D 50 52 0 0 0 0 0 0 0999 V2000 1.9095 -1.6223 -0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 2.9098 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 -2.2896 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 1.7811 -0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 1.7190 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6503 -0.1800 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 0.6272 -0.6053 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 2.2943 -0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 0.2545 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 0.1462 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -0.2123 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 -0.4340 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 -0.0052 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 2.0010 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 1.4166 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 0.7952 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4449 -1.5511 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -0.9430 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3659 0.4640 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7972 -1.8821 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 -0.6119 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7577 -0.8747 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6207 -1.1533 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -1.5027 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 0.1305 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5914 -2.1060 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 0.4618 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3260 -0.4908 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 -1.7749 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6623 2.6328 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 1.0014 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -0.6976 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 1.0919 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -0.5994 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 3.2822 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 1.8416 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 -2.3447 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1138 1.2483 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 -2.9245 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 0.3531 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8105 -1.1327 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -2.5647 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 0.8409 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 -3.1110 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6899 -2.5267 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -2.4453 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1734 -0.9613 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 2.3090 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 2.8296 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 3.5847 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 46 1 0 0 0 0 4 15 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 28 1 0 0 0 0 6 47 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 54718784 > 0.8 > 1 17 12 23 8 15 19 7 10 3 21 5 20 9 11 14 13 6 18 22 16 2 4 > 43 1 -0.57 10 0.14 11 -0.14 12 0.62 13 0.03 14 0.69 15 0.62 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.03 24 -0.18 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.53 30 0.28 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 5 -0.36 6 -0.53 7 -0.42 8 -0.49 9 0.3 > 6.4 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 6 11 16 17 19 20 22 rings 6 23 25 26 27 28 29 rings 6 7 8 12 13 14 15 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 63 > 0342F14000000001 > 106.6877 > 50.748 > 10 15 17561361803320644120 10050765 1 18122060897531792642 10076449 9 17312820472764096526 100830 39 18411980218149444361 10299344 5 18334575750594147554 11456790 92 18341343257933153017 11973863 73 17386839526847787616 12104220 1 18343299228815928185 12107183 9 18410011061026089822 12133447 93 18200046049107623980 12144603 126 18336831987594307716 12592606 108 18335136526861899187 13248334 5 18045784744099480788 13673619 4 17167574999493311924 13885169 127 18413670197094795211 14150022 121 17703794678049960249 14251764 18 18408605876760259550 14347424 109 18341889732392143152 14394314 77 18336828593620909201 14675019 173 17312822688524701229 14849402 71 18263927799019605116 15021287 119 17530971280475769821 15131766 46 16698620246880225904 15183329 4 18341061786876849565 15301273 46 17775010072794034756 15347591 1 17971479756340038855 15419008 145 18337104579619054409 15461852 350 17060329752343918415 15849732 13 18343300388087385014 15980000 95 18186524310918183300 16120349 21 18409731729306768004 19301679 30 18338514111541430606 19841028 212 17241035510756335090 21130935 74 18412261766103584938 21150785 3 8286200556731400622 21267235 1 18334574638519195926 21304253 13 18342455963146982704 21315763 28 18411699928646432591 21792934 111 18410847781397095344 23522609 53 18044123269479579413 23569917 315 18335705009324795083 335352 9 18335984254684951862 350125 39 18410574002769709556 4073 2 17823984643455171123 6691757 9 16917072204639251087 99344 41 18342176644117137119 > 572.21 27.48 2.54 0.84 9.74 0.98 0.05 -6.39 7.83 -1.32 -0.08 0.08 0.21 -1.83 > 1236.36 > 309.7 > 2 5 10 $$$$