60193313 -OEChem-04262405123D 52 55 0 1 0 0 0 0 0999 V2000 4.1565 -1.2867 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -2.2779 -3.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 1.7552 1.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 -0.6957 -0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 -0.5911 2.9506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -0.7444 -0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1938 -1.6600 -0.9174 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0498 0.0080 0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0186 0.5814 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.5553 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 2.0293 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 0.9387 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 2.4069 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -1.3607 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 -1.7653 -2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -0.3243 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -0.7079 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -2.5974 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 -1.2916 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 0.5771 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 -3.1813 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 -2.5284 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 1.7644 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 0.6172 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 2.9918 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 1.8447 -2.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 3.0320 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 3.0214 2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 -0.1019 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.6344 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 1.0860 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8003 0.4069 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 2.1651 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 2.5209 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 0.5058 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 0.7632 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 2.6966 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6378 3.1556 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 -2.4439 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 -0.7909 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 -3.1337 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -2.3379 -3.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 -0.7969 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -4.1415 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 -2.9824 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 -0.2984 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 3.9553 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 1.8760 -3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 3.9871 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 2.8248 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 3.6027 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 3.5761 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 16 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 60193313 > 1 > 2 20 15 9 13 5 18 14 19 17 21 4 1 6 16 11 10 7 3 8 12 > 32 1 -0.57 10 0.58 14 -0.11 15 0.28 16 0.38 18 -0.15 19 -0.15 2 -0.68 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.36 4 -0.51 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 6 0.11 7 0.22 8 0.41 9 0.05 > 7.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 4 9 11 12 13 rings 6 14 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967A2100000002 > 91.8019 > 45.674 > 10165383 225 17253758930051715877 10319926 262 18188473754060838448 10670039 82 18118421746473567228 11578080 2 17836130776945981638 11595378 159 17749945669592632336 11640471 11 17168137871978961689 12156800 1 10468877506310286981 12403814 3 18127132098293173202 12788726 201 18043506457100264871 131258 38 13993176245693234064 13583140 156 18408316684134000110 13911987 19 17417817300529300628 13965767 371 16880193291530517823 13994607 96 18337942510489628188 14713325 29 18341624753899311928 15219462 58 17609738175669546466 19315092 285 15796478665291713544 20510252 161 18407759253007592131 20600515 1 18046368563124250635 21033648 144 18411136892830933308 22182313 1 18272944834138941348 22907989 373 18202273736405099209 22956985 138 16385651025974177890 23419403 2 17979063114318056771 23557571 272 18263948650784737807 23559900 14 18267862788406524194 238 59 17488159565795761148 350125 39 17754186280294775947 460360 51 18041277652330427866 469060 322 17313399958262856433 550186 7 18262809578714228494 57527585 21 17989205945248526333 7399639 24 18270413792109787502 81228 2 17972351544776027563 9981440 41 18130210576247785298 > 548.66 8.45 3.89 2.47 11.82 1.02 -0.63 3.99 0.32 -3.56 0.32 -0.93 -0.21 2.45 > 1188.26 > 300.1 > 2 5 10 $$$$