60188940 -OEChem-05072408513D 53 56 0 1 0 0 0 0 0999 V2000 -2.9486 -1.7813 -1.0969 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 1.8541 0.6649 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -0.8212 -3.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -3.1260 -0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 -1.5123 -2.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -0.7522 -0.8241 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0039 1.1530 2.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -0.2239 -0.2502 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2588 -0.8415 -1.4949 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8822 -0.6384 0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7671 1.2879 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -0.0677 -2.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 0.3560 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 1.7225 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 -1.1327 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 2.2149 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 3.0840 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 3.5766 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 0.7655 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 0.1292 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 -1.8818 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 4.0111 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 0.6422 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3005 -1.3688 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 0.6312 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 -0.1068 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 -0.3013 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 -1.4102 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 -0.0868 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 -2.3045 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6572 -0.9811 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 -2.0898 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.8655 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -1.8911 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 -1.6189 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 0.0831 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 0.8991 -2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 1.9252 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -0.3143 -4.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 3.4447 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 4.2989 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 0.1711 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 0.7261 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 -2.8655 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 5.0715 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 -1.9513 3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 1.2660 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5586 0.2931 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -1.6310 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 0.7725 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -3.1709 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6830 -0.8142 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1197 -2.7867 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 60188940 > 1 > 1 7 40 44 34 4 17 49 38 42 39 15 29 30 35 54 12 11 43 2 47 19 5 55 25 27 14 22 9 41 26 53 10 46 6 48 32 24 50 18 13 3 51 45 23 33 37 36 21 8 52 31 16 20 28 > 48 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 0.03 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.18 26 -0.15 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.4 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 > 6.8 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 16 17 18 22 rings 6 15 20 21 23 24 26 rings 6 27 28 29 30 31 32 rings > 32 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 0396690C00000001 > 81.8573 > 45.692 > 10622 236 17841975978196580558 10764073 3 18335703797837114693 11456790 92 18130524006751584435 12107183 9 18413111671200398913 12422481 6 17989209226471015860 13673619 4 17530682130212652318 13726171 33 12901810680766628159 13782708 43 17167853180388472258 14251764 30 17530685424405186586 14675019 173 17530967969008862845 14767858 380 10737286861372080866 15021287 119 18342454876240214245 15042514 8 18265610984097456860 15911013 46 17682121315523808450 17492 89 18048879890183338579 17980427 23 17704071841116440005 19246450 95 18270404871757509193 21987483 16 17762069035948363979 22440779 20 17531235137143113765 2838139 119 12175620672670525842 3117164 225 18339363071207505961 4258327 124 11311190184696041378 4366758 6 16988840541493092693 437815 12 17967255308001075256 44880168 125 17560795482488478502 46194498 28 16805320029420185774 463206 1 18260823852330758746 504843 32 17611456446452239044 5104073 3 17773316935723245506 513202 73 18261392191940115392 6009941 240 17749108842755117185 6058803 2 17769371961254489181 7226269 152 17561369482622014691 > 627.55 16.79 3.45 2.19 17.94 3 -1.84 -11.79 8.82 1.68 0.22 -2.79 -0.9 -1.4 > 1347.766 > 347.3 > 2 5 10 $$$$