201188 -OEChem-05112402533D 50 54 0 1 0 0 0 0 0999 V2000 -0.0510 -2.2674 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -4.1640 -0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 2.1863 -0.3881 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6843 -0.6244 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -0.2939 -0.0594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3541 0.7943 -0.7518 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5946 -1.6844 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 0.5755 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -0.0387 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.8635 -0.0666 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6444 -0.2770 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 1.3978 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 2.4101 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 1.5652 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 3.1574 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 2.9979 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -0.4152 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 0.9512 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 -2.9882 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -1.3694 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 -1.2858 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 1.4423 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3438 -0.7748 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 0.5686 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 0.6958 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -1.8686 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -2.4695 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -0.7493 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -0.1621 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 0.6901 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 -0.4287 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 1.5636 2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 1.5627 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 2.3759 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 3.4133 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 3.0458 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 4.1838 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 3.4431 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 3.5425 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -2.7460 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -3.2170 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -1.2653 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 -2.3783 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 -1.3149 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -1.4890 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -2.3325 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 2.4950 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -4.3682 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 -1.4386 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6263 0.9465 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 45 1 0 0 0 0 2 19 1 0 0 0 0 2 48 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 201188 > 0.6 > 1 3 2 > 23 1 -0.68 10 0.54 13 0.27 14 -0.18 15 0.27 16 0.18 17 -0.15 19 0.28 2 -0.68 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 4 0.05 45 0.4 46 0.15 47 0.15 48 0.4 49 0.15 50 0.15 6 0.45 8 -0.33 > 3.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 cation 1 4 cation 5 4 8 14 17 18 rings 6 17 18 21 22 23 24 rings 6 3 5 6 9 12 13 rings 6 3 6 8 14 15 16 rings 6 4 5 6 7 8 10 rings > 24 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 000311E400000001 > 71.1227 > 61.35 > 10863032 1 16343124956968941224 10967382 1 18337114458259521767 11680986 33 18191875740819195739 12011746 2 18337390444004271135 12035758 1 18271799121495578770 12403259 226 18340200791593591690 12553582 1 18260824856914703577 13140716 1 18410296925860329697 13583140 156 17097466912580475907 14178342 30 17764577016862936736 14223421 5 18122342372371009037 14790565 3 18337968843277582644 15209289 33 18343303626297157360 1601671 61 18338242556936522585 16945 1 18340471275559042532 17349148 13 18337378418881799685 17492 54 17897473711875987428 17492 89 18120096336583530299 17804303 29 18411140207965066492 19591789 44 18410857646467229110 20028762 73 18201720717039221759 20691752 17 18114169886808774149 20739085 24 18262822725504061153 20905425 154 17977666403126422558 21033648 29 18130211727162072689 21267235 1 18335715927067208059 21421861 104 17463133435781273761 22149856 69 18269573775134718427 22182313 1 18263342772749516748 23184049 59 18410005576495251673 2334 1 18336546143939732333 23388829 49 17115212128051270022 23558518 356 17687176904463065528 23559900 14 18409168822498347989 2748010 2 18336537278921518165 3060560 45 18343300331920494359 335352 9 18335705992844919053 34934 24 18191303776409863197 350125 39 18339933700652148977 465052 167 17968388909079750059 495365 180 18200573827589721009 5104073 3 18338527434323865641 5265222 85 18411986841664170302 59755656 215 17977669710330465998 7164475 11 17839453741456154791 7364860 26 18198063573639376311 7832392 63 18194404630817202126 81228 2 17979613947425470286 > 472.21 6.51 3.78 1.17 3.23 1.04 0.35 0.44 1.46 -0.73 -0.98 -0.64 -0.23 0.61 > 1047.179 > 248.3 > 2 5 10 $$$$