24877546 -OEChem-05072404593D 54 57 0 0 0 0 0 0 0999 V2000 6.1330 2.7050 -0.2792 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1832 0.5988 0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 0.9871 -0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -0.8867 0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 1.4809 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 -2.3247 0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -0.0159 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 2.3022 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 1.7708 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -0.5480 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0994 2.1359 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 -0.1003 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 0.3878 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -1.0120 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 1.2024 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -2.8347 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -4.0950 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 2.3979 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -2.0643 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 -4.5843 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -4.9413 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 3.5252 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 1.3644 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -2.5537 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -3.8137 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 3.6190 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 1.4582 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 2.5857 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6247 1.2532 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 1.5524 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 2.6522 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -1.2932 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 -1.0330 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5200 2.9398 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0229 2.5207 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4004 0.2171 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 -0.9499 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9132 1.2643 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 -3.0231 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 3.1925 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -1.1029 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -5.5645 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -5.2508 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -4.3968 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -5.8515 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 4.3366 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 0.4938 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 -1.9584 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -4.1957 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 4.5048 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.6482 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 1.2587 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 0.3298 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1570 1.2810 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 39 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 24877546 > 0.8 > 1 36 60 24 25 63 81 40 83 47 84 44 66 28 70 21 18 68 61 74 11 56 64 17 29 49 30 78 77 69 39 85 52 38 58 32 57 14 82 27 53 8 79 13 22 35 2 71 80 62 41 76 67 43 10 34 31 65 55 5 37 73 48 19 20 42 7 26 6 51 59 50 54 12 23 75 16 45 72 46 15 9 33 3 4 > 40 1 -0.33 10 0.37 11 0.27 12 0.27 13 0.72 14 0.72 15 0.72 16 0.1 17 -0.14 18 0.1 19 -0.15 2 -0.84 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.1 29 0.23 3 -0.9 38 0.36 39 0.4 4 -0.62 40 0.4 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.6 7 -0.62 8 -0.6 9 0.37 > 7.2 > 12 1 29 hydrophobe 1 3 cation 1 3 donor 1 6 donor 1 8 donor 4 2 4 5 13 cation 4 4 6 7 14 cation 4 5 7 8 15 cation 6 16 17 19 20 24 25 rings 6 18 22 23 26 27 28 rings 6 2 3 9 10 11 12 rings 6 4 5 7 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 017B99EA00000001 > 102.4799 > 61.029 > 10050765 1 18337673015411244217 10190206 1 18053373594353525439 10411042 1 17905890271101617059 1100329 8 18410853296335478902 11014199 57 17547014027114060918 11135926 11 18410568509875511069 11297010 23 18339066117522784277 11719270 70 18410007745744094440 11763715 3 17402638254413397935 12107183 9 18263634212973150056 13540713 4 18041563534618829917 1361 2 18411135810119333970 13692114 37 18195797685926863122 13785724 45 17838626552350626511 138480 1 18194402182659625382 14028597 1 17846235353330194161 140371 6 18052822438596420147 14117953 113 18411697657046459590 14790565 3 18194403522546886505 14866123 147 17979638158340812106 15400415 2 18266459995594108316 15420108 30 18338221787023513250 15664445 248 18056210067791226630 15927050 60 18340768268453573566 16728300 4 17606652788067142768 167882 2 18408886209043567211 17913733 40 18267321965897148563 19611394 137 18188226298677223634 1979834 28 18269822147653630114 20554085 129 18201990067196077144 21033648 29 18197492046299317840 22440779 20 15819105090168857059 23559900 14 18193550078802644131 249999 5 18410011013823446339 3298306 158 18410018770555540436 3411729 13 18259984868342695928 38695281 34 18411136978181275954 4017518 198 18341339989484074542 4144715 1 18189064105921919385 5104073 3 18262248729537982785 5265222 85 18046921647432538580 5309563 4 17978791212143499710 532947 4 18411706478239437598 5385378 56 18410865347723619945 59755656 215 18408608067062374421 59755656 520 18267017439240428149 6371380 46 18270398433839759856 653340 110 17620184773542857440 6669772 16 18342182184550797790 6679774 75 18189035625693191138 9981440 41 18336832016994317163 > 565.79 14.16 6.77 0.79 14.48 8.56 -0.02 -13.97 1.11 -8.2 -0.82 -0.24 0.15 -0.06 > 1196.927 > 316.8 > 2 5 10 $$$$