25069816 -OEChem-04242419463D 49 50 0 0 0 0 0 0 0999 V2000 -5.8800 -1.1775 0.0776 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0017 0.1409 1.2868 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6169 0.1927 -0.1843 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7431 -1.7307 0.3748 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3706 -1.4548 1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4253 -2.2311 -0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 2.0743 -0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -0.2781 -0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6563 0.0184 0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 0.6899 0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -0.0270 0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 1.5719 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 1.3550 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 1.4088 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 0.0482 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 0.1074 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1180 -0.2407 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 0.9824 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3237 -1.1167 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 1.0138 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -0.0902 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -1.2192 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 0.9758 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -1.2820 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 0.9130 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 -0.2159 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -0.4286 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 2.5992 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 2.1888 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 1.3678 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 2.2512 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 1.4537 2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -0.0042 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -0.8133 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 -0.7642 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 0.1224 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6760 0.0789 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 -0.2362 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2809 1.5598 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6651 1.6539 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9181 0.7054 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0818 -0.5546 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0388 -1.9821 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7873 -1.4956 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -0.8411 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 -2.0574 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 1.8818 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -2.1703 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 1.7458 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 7 20 2 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 38 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 M END > 25069816 > 1 > 1 41 18 25 43 24 38 48 5 17 11 34 33 23 16 49 45 35 27 28 37 36 6 26 13 32 10 44 15 47 3 7 2 19 9 46 22 42 31 12 29 30 8 40 39 20 4 14 21 > 29 1 1.33 10 -0.73 11 -0.55 12 0.3 15 0.36 16 0.36 17 0.11 2 -0.34 20 0.69 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 1.3 3 -0.34 38 0.37 4 -0.34 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.85 > 9.2 > 9 1 10 donor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 17 18 19 hydrophobe 6 21 22 23 24 25 26 rings 6 9 12 13 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017E88F800000001 > 60.7646 > 45.74 > 10 15 12751522877446161949 10299344 5 18411420609489941247 10369192 42 13262392268443703987 106641 1 16271923830928298832 10670039 82 14345785033817142919 11135926 11 18187083936856482459 11315181 36 18272937120256670185 11524674 6 16989124271428205287 11719270 70 18040713646100128690 12166972 35 17894635872449496268 12516196 113 18342176661365415792 12643181 29 18261110799121931275 13668630 136 18411142420015746414 13862211 1 18261115158465867432 13885169 127 18341049632288479509 13914758 101 13767921312971354700 14123256 10 17894912923039497159 14251764 18 12463569573502518357 14251764 46 18411139134133409270 14257110 125 8790885185921167637 14849402 71 17560515227124406432 15183329 4 16660355987859920257 15510794 2 17203333265302119748 15690457 1 18131629002330039863 15716309 27 17489586753521699788 18335252 98 17060341808528004230 18603816 31 17917137395566366983 20281389 69 10375870766651558519 21033648 29 9871168515827804222 21130935 74 18269838619554901290 21150785 3 17603304856258332564 21756936 100 10953459640093211409 22224240 67 16128655249641734110 23198884 109 15719109154918544549 23559900 14 17095812143323304829 2838139 119 11241969308945795407 3004659 81 18260826021014286665 4325135 7 18333732416037043798 474113 269 16154256236398471064 4938544 92 17560250107092820041 5283156 175 18408040693233966084 5385378 56 10663831766934510292 5758199 1 11095883765414254341 59682541 35 16128651972444790086 5969126 39 18040712546008356301 9962374 69 16988550355937960373 > 499.26 26.79 1.69 1.18 13.81 0.13 -0.22 10.62 2.04 -1.34 0.01 -1.06 -0.08 -0.96 > 1017.451 > 291.2 > 2 5 10 $$$$