58291247 -OEChem-03192407453D 41 44 0 0 0 0 0 0 0999 V2000 4.3824 -1.5349 -0.4455 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 -0.4160 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 1.0758 -1.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 0.8881 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 -0.2247 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 -0.1592 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 -0.6811 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 0.6042 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 0.6724 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 -1.1858 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 -0.3521 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 0.6087 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.2496 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1784 -1.1172 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 1.4821 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -0.2287 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 1.0545 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 0.2460 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 0.3670 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 0.9623 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7284 -0.5814 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9584 0.0237 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 0.8512 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1116 -0.6924 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4010 -0.0913 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0727 -0.3215 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 1.4279 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -1.8954 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 1.3094 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.9973 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3778 -2.1176 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 2.4867 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2517 -0.5464 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8134 1.7317 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 1.6128 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 -1.1585 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 1.4178 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -1.3562 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9850 0.0501 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1565 -0.3748 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5759 -0.4460 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 58291247 > 0.8 > 1 28 24 31 17 6 26 36 11 32 40 35 39 23 19 4 41 12 15 16 10 7 25 2 34 27 5 30 3 29 8 14 13 22 38 37 21 9 18 20 33 > 41 1 -0.08 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.63 2 -0.23 20 -0.15 21 -0.15 22 0.03 23 -0.15 24 -0.15 25 -0.18 26 -0.3 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.05 6 0.33 7 0.04 8 0.23 9 -0.15 > 5 > 7 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 18 20 21 22 23 24 rings 6 5 9 10 11 12 13 rings 6 7 8 14 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0379742F00000001 > 83.2966 > 35.594 > 10 15 18187362142576720298 10050765 1 17912653405767444002 10299344 5 16845291639716247311 106641 1 17167581609062870837 11315181 36 18411138031461113417 11638347 137 17385438800721359970 12089408 11 16271926012956269031 12236239 1 16056874746025490555 13533116 47 17418093175296393230 14123256 10 18202846551861261777 14150022 121 18342461392619018121 14170010 4 18413387657726201048 14251764 18 16845574214299524714 14251764 46 18341895195352789762 14856354 85 16415473879113499621 14933364 13 18408039611002538276 15183329 4 16415478255247070476 15419008 47 18261105275003224181 15461852 350 15936414446767323603 15510794 2 18333735714730669923 15849732 13 18334294279769778502 18335252 98 18186240614888666747 18608769 82 18410855499347896043 18681886 176 17168144568107484069 20157964 124 18343301458077365718 21150785 3 17846778511799663522 21521721 280 18273494589304281466 21792934 111 17775278358015889544 21792961 116 18341892948409673747 22224240 67 14201115717429424336 23035841 295 15841549678153817332 232437 2 18343585139781322375 23559900 14 17703216438824594480 249057 3 17458348571762438751 255183 451 17130161797846631510 2835820 82 16700912479531710862 3092352 35 17132114645881104631 335352 9 17703789244910295084 33684 2 18131914853524932002 34797466 226 18113624486260575238 4073 2 18187649154310082018 4325135 7 17847062177114762757 4340502 62 17894628145945651386 5219985 9 16559029385046689664 5283156 175 16272211869200509406 5758199 1 17703791418512289607 59682541 35 17821730563198435225 6691757 9 15719402715912621601 67123 10 18343584053940333123 8209 1 18131351912092795523 9663363 56 9007059046161602094 9953998 17 18335424582709436003 > 522.2 28.59 1.26 1.03 10.52 0.08 -0.07 -1.91 1.32 -1.76 -0.09 1.43 -0.15 1.44 > 1148.473 > 282.6 > 2 5 10 $$$$