24979277 -OEChem-05092418033D 62 64 0 0 0 0 0 0 0999 V2000 -0.5533 -3.3259 1.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 1.5684 2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 2.9221 0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 3.0265 -0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 4.2111 -1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -0.1675 0.8009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8952 -2.7875 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -1.2143 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -0.6206 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -2.5043 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -1.6091 2.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -0.7223 2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -1.9167 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -2.2969 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2696 1.1808 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 0.1736 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 -0.8923 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -2.3799 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -2.6015 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -3.3180 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 -2.6781 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 2.2006 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.2889 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 -1.5619 -2.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -0.4499 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 -0.0206 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 0.8641 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 1.2935 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 1.7358 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 4.6199 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 3.6449 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 3.9152 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 -0.7559 3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -2.3940 3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -1.9959 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 0.1011 3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -0.3808 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -1.5155 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -3.6867 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 1.1590 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 -3.3838 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 -3.6250 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 -2.4965 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0854 -1.9156 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -4.3505 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -3.1550 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -3.2318 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 -3.7234 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 -2.0618 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -2.5666 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 2.8674 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 1.7262 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 0.3472 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 -1.9221 -3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -1.1074 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -0.3100 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 1.2033 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 1.9484 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 5.3763 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 5.1368 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 4.1878 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 2.9158 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 32 1 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 32 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 11 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 12 38 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 24979277 > 1.4 > 2 56 28 47 10 35 57 21 53 58 33 1 25 4 22 46 49 23 7 12 19 44 20 16 34 43 48 17 11 27 37 9 14 32 51 40 42 39 5 36 18 41 6 3 38 52 29 50 8 26 15 31 45 54 13 30 55 24 > 36 1 -0.57 10 0.57 13 0.12 14 0.14 15 0.57 16 -0.15 17 -0.14 18 -0.15 2 -0.57 22 0.34 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.43 30 0.06 31 0.28 32 0.66 39 0.37 4 -0.36 40 0.15 41 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.48 7 -0.55 8 0.36 9 0.12 > 9.6 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 8 11 12 hydrophobe 4 14 19 20 21 hydrophobe 6 17 25 26 27 28 29 rings 6 6 7 8 9 10 13 rings 6 9 13 16 18 23 24 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017D274D00000002 > 121.1329 > 50.773 > 10483366 6 18051111615868795005 10764073 3 17972352618960528729 11135926 11 18119258500175506428 11285246 1 18412543189029140791 11513181 2 16541285148633500294 12156800 1 17615645628502212920 12539773 59 17342977950304565891 12553582 1 18338252547378749096 12712778 12 17900817155353736432 12788726 201 18191304875700081182 13122387 1 16895122314462680208 14114206 34 17968386624109766668 14251757 17 17973991049745964965 14279260 333 17391376017784097618 14659021 117 18338508622229971360 17809404 112 18265042729415637938 19315092 285 16915643994282904899 19930381 70 18122344854735836851 20764821 26 18337963302890368782 20775438 99 17908110498979832327 20775530 9 18342183254319413872 21315764 21 17312816048626339886 21987440 362 15946469385471250196 238 59 17833827549019898176 3027735 51 17825378592576879693 354706 35 17899686057798221404 44880168 125 17485953851393138958 463206 1 18411136896455448039 469060 322 14116643507189450757 508706 21 18046643208707328062 613672 6 18335697265334015592 > 619.24 9.48 5.81 2.44 5.18 5.71 0.52 -7.75 -4.25 2.47 -0.23 -2.72 -1.31 -0.45 > 1313.504 > 345.1 > 2 5 10 $$$$