5359371 -OEChem-09042101113D 46 49 0 1 0 0 0 0 0999 V2000 3.9010 2.5086 -0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -0.3130 0.0602 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3673 -0.9612 -0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3960 -1.7245 0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3670 -0.7472 1.0558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6929 -0.4522 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -1.9769 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -2.4468 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 0.2715 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 0.3833 1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 0.3681 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -2.6904 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -3.3995 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 0.9010 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 0.4480 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 0.8470 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 2.0361 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 1.9798 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 2.5706 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 0.6069 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 1.7909 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -2.5163 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -1.3052 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -1.3120 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 0.1507 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -1.5105 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -2.7446 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -3.0147 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -1.7380 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -0.0011 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 1.2202 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 1.3679 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 0.5149 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 -1.9751 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -3.4243 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -4.2259 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -3.8428 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 -0.0966 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 1.4257 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 0.4220 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 2.5127 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 3.4510 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -0.2958 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 1.9741 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 1.8410 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 2.7237 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 44 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 5359371 > 0.6 > 1 3 2 4 5 > 22 1 -0.53 10 0.14 11 0.27 14 -0.14 15 0.41 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.81 20 -0.29 21 -0.3 3 0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.15 46 0.15 5 0.27 9 -0.14 > 3.6 > 7 1 1 donor 1 2 cation 1 21 hydrophobe 6 2 3 4 5 6 11 rings 6 3 4 5 9 10 14 rings 6 3 4 7 8 12 13 rings 6 9 14 16 17 18 19 rings > 21 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0051C70B00000001 > 56.9333 > 37.137 > 10165383 225 18193018094936004089 10863032 1 18338240461145508403 10948715 1 18262238940172994457 11578080 2 18044406922610467201 12035759 4 17275113820716523513 12173636 292 17904760325292955100 12423570 1 16120821035830786995 12592029 89 18407758132036763698 12730499 353 18411707608242955057 13004483 165 17545304294759197019 13009979 54 16628573384198452371 13132413 78 17834114147744718096 13134695 92 18054492630759904653 13294875 104 17916567847762164384 13464514 151 18340778065294645817 13681431 1 18125721188551100822 14181834 199 17842807002685608703 14817 1 11547426412036998974 14955137 171 18129933486580695210 15163728 17 17969807295822068261 16945 1 17845394247966403154 17980427 23 17557696967629799633 17980427 26 18041825221937571967 1813 80 17770496434990025039 18186145 218 17774447225276737281 18785283 64 18187082845327555872 19765921 60 18271524307364102259 20473742 2 18337952286019913647 20645476 183 18049163560056876000 21304303 282 17049872429663059480 21524375 3 18270397320809376349 22112679 90 17485387576723066851 22907989 373 17398670589399775726 23419403 2 17755061623982179354 23493267 7 18048322429551354568 23557571 272 17531545251668213169 238 59 18272938249447823377 25 1 18200605790219256321 2748010 2 16766775751154398152 298252 57 17489313047998390118 3286 77 17971192530544517895 3759504 43 18121787385397964684 394222 165 18343581849788615370 427121 178 17603587409361797873 495365 180 18188481373042729015 57210444 14 18266466584294551060 5895379 119 16770711599060289617 598444 67 17622749904058279706 6442390 28 18193278718094334723 6786 2 18188773971468050998 7364860 26 18339638941067415187 7471813 234 17985254180325048989 81228 2 17116623900881289650 81539 233 18410291423748591645 84936 182 18413110537250164809 > 421.32 6 3.45 1.61 8.8 0.8 0.06 -4.14 -1.83 -4.24 0.47 -0.14 0.04 0.21 > 911.323 > 227.1 > 2 5 10 $$$$