52893434 -OEChem-03282409123D 59 65 0 0 0 0 0 0 0999 V2000 2.1897 -0.2731 0.5434 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 2.0074 -1.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 1.1471 -1.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 1.3401 -1.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 0.5953 -0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 0.2914 0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4914 -3.5535 -0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -0.0849 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -2.0521 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 -0.0954 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3624 0.1550 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -1.6268 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 0.3356 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 0.5785 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 -1.6225 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4825 -1.3700 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 0.5766 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 0.3281 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 0.6565 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 1.2494 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 0.9589 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 1.9559 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -0.3621 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 1.5725 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -0.6404 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 3.3026 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 2.5634 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8157 -1.9886 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 4.2728 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1905 3.9024 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -3.0023 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9561 -2.3131 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7048 -4.2915 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8500 -4.5129 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5984 -3.1403 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 0.2034 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0590 0.6385 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -1.9514 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -2.1621 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -0.1140 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 1.4236 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 1.6730 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 0.3079 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 -2.1146 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8473 -1.9447 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 -1.6852 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 -1.6794 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 1.6674 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7232 0.2953 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -0.0059 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3837 -1.1448 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 3.6287 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 2.2990 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 5.3120 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8725 4.6527 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 -2.8070 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4960 -1.5699 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 -5.0971 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 -5.5006 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 24 1 0 0 0 0 6 25 2 0 0 0 0 7 32 1 0 0 0 0 7 34 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 52893434 > 0.8 > 1 45 40 11 56 16 30 35 19 41 59 48 24 23 34 32 47 12 25 58 44 38 33 18 5 14 57 9 26 29 13 37 54 4 52 10 15 6 7 27 39 28 55 42 17 21 50 2 53 49 36 8 51 43 3 31 46 22 20 > 33 1 -0.08 18 0.2 19 0.44 2 -0.57 20 0.54 21 0.09 23 -0.15 24 0.31 25 0.31 26 -0.15 27 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.16 33 -0.15 34 0.16 4 -0.34 5 -0.49 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 -0.62 8 0.18 > 6.2 > 13 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 1 3 4 18 19 rings 6 22 24 26 27 29 30 rings 6 6 21 22 23 24 25 rings 6 7 28 31 32 33 34 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032716FA00000001 > 104.3051 > 78.481 > 10100884 174 18190172580413972906 10290309 65 17903918855780565461 10319926 262 18272082786383526528 10411042 1 18196936798302951823 10622 236 18115873069502503959 10816530 145 18130232549723258297 10939801 23 18195246852914687502 11093857 5 18269291113402387838 11399510 152 18130211762012057800 11478447 58 17686622750245009723 11963148 33 18114173083188680746 12013929 94 18267025132407861822 12988421 55 17980770333854744737 13008946 119 17984143657320122681 13540713 5 18117015436346426757 13560911 23 18341886385705687232 1361 4 18408885118945631814 13782708 43 18202282545609915522 14068700 675 18264208179042574317 14150023 24 18120096083781684313 14844126 61 18408895040556768009 14849402 71 18260277373698659284 14856354 85 18341895160497777141 15021287 119 17313397690240926077 15183329 4 17749105612940275850 15250474 111 18261111872193640707 15326921 28 17975969865555293245 15348495 7 18343860009536253536 15352257 5 18411138022349387426 15467298 65 18187918452743941738 1577012 14 18187370922075559516 15876981 60 18336272314421735229 15911013 46 18335698373267006547 16096371 109 15769492016272490022 16993427 108 18124593335310468591 17686467 74 18338228396941641928 17780758 139 18409449172457325669 19301679 30 18339656645640729295 19611394 137 18131070441590952961 20028762 73 18261388979727155810 21130935 74 18412260611195043770 21136928 126 16251933944932706374 21585481 151 18339359640336517834 21639891 77 18060422430598297473 21814621 53 17917423191000355394 23081809 10 17967541164266615700 23522609 53 17897755144019732460 23569914 152 11533523435754715600 24771293 8 18040719191282884836 249057 25 18041005072077993580 25242607 90 17984982859264073159 312425 54 18339358570240093768 3383291 50 18188490301821919603 3504750 166 18261668156399880468 3663271 9 18410009923572017040 397830 11 18059569226633419808 4073 2 18412266099677736842 4144715 1 18200881669265400832 4616759 239 18059286565665474544 4756088 132 17042605890703109367 4760202 70 18042974366576498044 484985 159 18407755942141422047 4938544 92 18342457002687167949 5028188 123 18410586068070887836 6009941 240 18131070377118691200 6058803 2 18044682968823369613 6691757 9 18342463591726253889 6698420 124 17628655054984272201 68570916 9 18335424578019063604 9555976 147 18272102573266658721 9831232 110 18128827344309573998 9896288 288 18343304743421593327 9962374 69 17385715861136549650 > 672.78 24.59 5.05 1.3 30.87 2 -0.07 11.2 -4.25 -16.68 -0.98 1.37 -0.29 -1.85 > 1509.366 > 358.7 > 2 5 10 $$$$