57515357 -OEChem-05112410113D 40 43 0 0 0 0 0 0 0999 V2000 4.6910 1.2188 -1.1581 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6754 -0.7068 0.1067 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -3.7716 -0.6407 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -4.8725 1.3408 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 2.6540 1.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8549 0.1719 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 0.3293 1.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 0.6749 -0.7301 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 -0.2415 0.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 1.5413 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -0.4687 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 2.5084 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 0.9042 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 1.4342 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 2.2309 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -1.6430 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 2.2759 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 3.3368 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 3.2247 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 -2.1725 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -2.2044 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 2.1552 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 1.3476 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -3.2632 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 -3.2954 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -3.8248 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 0.4403 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 0.0158 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 -0.7858 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -0.1826 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 0.7106 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 3.0017 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 2.1511 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 4.0723 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 3.8801 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -1.7504 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 -1.8220 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 2.7968 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 -3.7347 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 -0.9151 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 28 2 0 0 0 0 3 24 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 7 27 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 40 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > 57515357 > 0.8 > 1 42 14 37 27 35 31 24 30 38 28 39 13 41 36 34 3 8 11 29 43 9 4 20 26 32 6 7 33 25 44 12 17 10 21 16 23 40 18 15 2 19 22 5 > 36 1 -0.24 10 0.12 11 0.44 12 0.08 13 0.57 14 -0.15 15 0.34 16 -0.14 17 0.03 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.18 23 0.12 24 0.19 25 -0.15 26 0.19 27 0.62 28 0.58 3 -0.19 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.37 5 -0.36 6 -0.57 7 -0.57 8 -0.48 9 -0.49 > 4 > 9 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 9 23 27 28 rings 6 10 12 14 17 18 19 rings 6 16 20 21 24 25 26 rings 6 5 8 10 12 13 15 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 036D9D5D00000001 > 73.7787 > 45.706 > 1100329 8 18411135878596002969 11756154 5 18263644120481409818 12156800 1 16737820988156591378 12553582 1 17548135987986799510 12633257 1 17982478149920393763 12712778 12 18266441265778709840 12788726 201 18201449098416121913 13140716 1 18198625621876473257 13631057 29 17832149690392759116 13726171 33 17835840677839244052 14251757 5 18265626561774307100 14725015 67 18339919432950432099 14866123 147 18410578422269932155 15420108 30 17629763375690282885 15422964 175 16967448773632796255 15439362 3 16964622457414417004 15927050 60 18268996397710526263 16112460 7 18059024985157113977 16120349 306 18267576923497925152 16719943 64 18410573964215055146 17627616 140 17975978665879154218 17859628 97 18408882910767224697 17909252 39 17905338673600717008 20764821 26 18337402534543541570 20775438 99 16473138006302268687 23466295 7 18189342444691386434 23559900 14 18270955860549621368 3383291 50 18339073890991615523 392239 28 18194131711684896939 445580 42 18410292562067879992 484989 97 18191577774091864951 5265222 85 18408609153794868316 5309563 4 16896806259317947870 5385378 56 18052264990686795089 6287921 2 17765992805339678579 7097593 13 16683462533860631411 > 541.81 9.44 5.56 1.25 14.05 5.15 0.02 -0.97 0.23 -3.78 -1.85 -0.1 0.06 -0.63 > 1174.549 > 300.8 > 2 5 10 $$$$