68838585 -OEChem-05042413253D 57 61 0 0 0 0 0 0 0999 V2000 -0.8445 -3.3102 1.8056 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 -1.6421 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3763 -0.2202 -2.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6360 1.9185 -1.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 -0.5525 -1.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 1.5574 2.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 0.0276 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 1.1118 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -0.5878 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.1771 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 -0.4116 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -1.0152 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.4888 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9565 0.2178 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1434 1.7230 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 1.2866 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -2.1845 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -0.3256 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 -0.1311 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -2.3404 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -0.4815 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -2.1224 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 0.2475 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 0.9355 2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 -0.7044 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -1.9671 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 0.4029 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5034 0.5083 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 -1.2340 -2.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2249 3.0060 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2769 0.7826 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3834 1.3027 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9304 1.8513 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 2.3712 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8102 2.6456 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 -1.2468 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6024 2.5534 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -2.8522 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 0.4513 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 -0.5891 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 0.1800 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 -3.1291 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 1.1420 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 1.3340 3.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 -2.8339 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 1.3953 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6130 -1.4704 -3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2922 -0.8805 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0154 -2.1413 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0429 3.3889 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5175 3.8314 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6710 2.6774 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 0.1669 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5632 1.0938 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7579 2.0620 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7223 2.9896 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3199 3.4770 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 36 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 68838585 > 1 > 8 57 42 35 39 61 24 25 32 53 31 56 64 48 52 26 55 1 47 37 44 40 51 11 23 36 59 14 5 65 20 10 49 21 18 33 22 41 19 45 63 17 43 15 46 54 50 28 34 2 6 62 16 9 38 3 30 60 4 27 13 58 12 29 7 > 48 1 -0.19 11 -0.15 13 0.08 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.08 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 30 0.28 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 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.17 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.62 8 0.31 9 0.08 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 10 13 17 18 20 21 rings 6 12 22 23 25 26 27 rings 6 28 31 32 33 34 35 rings 6 6 7 8 9 19 24 rings 6 7 8 11 14 15 16 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041A64B900000008 > 150.9371 > 50.787 > 10 15 17530970198554921780 10076449 9 12751238129514558782 10554248 39 18271531884388643550 10835480 77 18342182189626401762 11007060 377 18411423916229897347 11135926 11 12829478272850581281 11146346 60 16081371899663302574 11315181 36 17917994971517215469 11387372 6 9367051260482236817 11578821 258 18114188587783288532 11973864 196 18193829568692607349 12838862 33 17603858984639241285 13627175 4 10231756656776492380 13668630 136 11239995629396062070 13673619 4 9727637189928098222 14444916 359 10303816500987166164 15064986 266 15984831411621948155 15183329 4 17060059207288946114 15289351 153 18059860559229773616 15320294 125 12035456043174740385 15461852 350 16845296059575439116 1577012 14 17846505798456218018 15773879 53 17846781811015790120 16067689 68 11386367032733958389 16991971 28 12319731483942344934 16993089 31 11455885858359668121 1754911 235 17846781806525383364 1818759 1 11169906179291031136 19246450 95 12468624012009051191 20105231 36 9295293850783675232 2026 5 9294752869920763268 21033648 29 17603591811154883642 21130935 74 18334582365398529346 21150785 3 16774079583443006342 21792965 106 18115862997520234736 21867018 265 16343702166061000069 22288116 15 16773799194971598375 23528521 120 17968087588188293381 23576562 1 17274532260817852676 24771293 8 18260544537141745588 25269216 80 16272209691747120131 3918712 181 18335697213468009936 393628 179 18187359917968940149 397638 26 16805609161426734080 397638 5 18334566950517498672 4169191 19 18341341067262577728 4403749 210 18260276282022196091 44880568 143 17059792013448098088 4516262 110 18189607260444485047 54039377 194 10879989168527307137 5470011 282 16702584930615389926 636775 8 11455895771813983340 6636735 143 17241049928739631080 70634741 139 18272649095539651423 9896288 288 7925372739571450799 999808 66 9367345920612367944 > 684.55 30.19 2.84 2.16 28.99 0.26 0.58 26.15 -12.04 0.69 0.56 -4.24 0.13 0.01 > 1530.692 > 365.2 > 2 5 10 $$$$