6614329 -OEChem-03282414113D 30 32 0 0 0 0 0 0 0999 V2000 1.1926 2.3203 0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 -2.3250 0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 0.0089 -2.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -0.0029 0.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -0.0049 0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 0.6971 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 -0.6968 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 1.1559 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -1.1597 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 1.4276 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -1.4245 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 0.7086 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -0.7021 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -0.0005 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -0.0004 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 0.0045 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -0.0052 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 0.0046 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7523 -0.0054 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 -0.0003 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 2.5112 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -2.5080 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -0.0084 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 1.2424 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 -1.2334 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 0.0032 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 -0.0090 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7809 0.0085 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 -0.0093 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6795 -0.0003 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 6614329 > 0.6 > 1 13 6 2 14 12 3 10 8 7 5 4 9 11 > 30 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.05 15 0.01 16 0.54 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.15 22 0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.1 5 -0.52 6 0.09 7 0.09 8 0.54 9 0.54 > 2.2 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 4 6 7 8 9 rings 6 15 16 17 18 19 20 rings 6 6 7 10 11 12 13 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0064ED3900000001 > 54.7063 > 35.617 > 10366900 7 17676480662401566921 10498660 4 16298934369325945085 11287383 113 17458350761953036616 11471102 20 18410013243133051520 11796584 16 15051740776476796324 12107183 9 16767630741255601259 12236239 1 17704076187412041609 12403259 415 17821729450654147564 12507557 5 9367338241585168015 12730499 353 18041002834009797834 12916748 109 15791734096165198476 13167823 11 17274821371902972095 13760787 5 18343022189975191324 13862211 1 18340205190231238938 14386348 63 17749393663379385115 14739800 52 14635729647591808526 15788980 27 18343864398533445485 15961568 22 15719966842174847006 17834072 33 17704071806592891825 17844677 252 18260834782510512277 18186145 218 18409724092764933330 19489759 90 15285357323413126737 200 152 18272652333569880993 20612939 158 18413110593100661080 20645477 70 18335702698367827242 20681677 155 16845574214510852535 21033648 29 18040984164161573317 21033650 10 16342050669837186416 21267235 1 18341906151661569378 21641784 216 18116170912637341364 221357 26 18408597050750737653 22646028 1 17489868241430785033 2297311 6 16732990812638413381 23402539 116 17917713482859063416 23402655 69 18411981355750586645 23557571 272 16733268958588383927 23559900 14 16371564778762571507 2871803 45 18335421236222881064 29717793 49 17704075066404640788 34797466 226 16660940927492178350 351380 3 17918274242315801863 4340502 62 16732700563170150658 5104073 3 16298659470197709697 5281201 14 18040436568494325572 542803 24 17775288261556332617 602551 16 15410887479002526614 7495541 125 17313110782124771480 9971528 1 18131627907045099944 > 384.02 13.1 1.47 1.24 4.79 0 -0.41 -0.01 -1.77 -2.01 0.18 1.96 0 0.01 > 852.759 > 203.3 > 2 5 10 $$$$