9799246 -OEChem-05112401433D 47 50 0 1 0 0 0 0 0999 V2000 5.1708 -0.5572 -2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 0.5875 2.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 1.0996 0.1258 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.1084 0.2598 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 0.2517 -0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -1.4305 0.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 0.8218 -0.2614 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -0.2607 -0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0583 0.6101 0.0072 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3868 -1.2590 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 1.5507 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -0.8226 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 -0.7259 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 2.0433 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 1.0861 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 1.6427 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -0.1289 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -0.4936 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 0.0782 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 -1.2430 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9907 -0.8685 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0323 -1.7707 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6746 0.4124 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0592 -0.8834 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -0.2582 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 0.6199 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -2.2532 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -1.3577 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 2.5539 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 1.6280 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -1.5239 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -0.8896 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -1.6921 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -0.8830 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 2.0998 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 3.0496 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 2.1016 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 1.1175 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 1.7372 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 2.3524 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1608 -2.3183 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2842 -0.9375 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8483 -0.3699 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 -1.7469 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4113 1.1806 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 -2.8114 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0981 -1.1841 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 17 2 0 0 0 0 6 22 1 0 0 0 0 7 17 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 47 1 0 0 0 0 M END > 9799246 > 0.8 > 1 11 24 9 25 31 14 15 10 30 17 26 28 23 18 13 12 27 19 3 8 7 21 2 20 6 16 5 4 29 22 > 24 1 -0.57 11 0.27 13 0.37 14 0.27 15 0.3 16 0.37 17 0.72 18 0.57 19 0.57 2 -0.57 20 0.06 21 0.06 22 0.16 23 0.16 24 -0.15 3 -0.81 4 -0.84 45 0.15 46 0.15 47 0.15 5 -0.42 6 -0.62 7 -0.62 8 0.27 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 7 acceptor 4 4 6 7 17 cation 5 5 18 19 20 21 rings 6 3 4 8 13 14 16 rings 6 3 8 9 10 11 12 rings 6 6 7 17 22 23 24 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0095864E00000001 > 48.3737 > 45.694 > 10 15 18130779092890032368 106641 1 18411129265395971856 11524674 6 17561082523326086303 11646440 116 18060706104138918225 11719270 70 18411979152696842143 11796584 16 16877949355675702058 11963148 33 18335696161069712107 12166972 35 17676210190614539797 12236239 1 17748828518286277396 12516196 113 18060700598354886625 12616971 3 17774715463238075437 13288520 33 18409168823099240949 13533116 47 16950555554776586138 13668630 136 17894631439731626674 13782708 43 17846219933917552927 13862211 1 18407760343696955499 13914758 101 16588017966627346109 1420 363 18273497875128167175 14251752 14 17676199153054698549 14251764 18 18260547840483018964 14294032 229 17898294900991701149 15048467 5 11167940268619782922 15183329 4 15430031054689907353 15348495 7 17560794497991121939 15419008 47 17917989460526159928 15927050 60 17692533729335178820 17349148 13 18259708899693491140 18222031 100 18186804681887162308 20028762 73 18413672426252121310 20157964 124 16200148807711515498 21130935 74 18273215291886929155 21150785 3 17749115504270453644 21267235 1 18410017632294176831 21781051 124 18261127299674366387 220451 1 16660644063985009371 22224240 67 16487253279592885023 22956985 138 17828196598246669178 23035841 295 18334859416141186251 23081809 10 17385445410159063381 23198884 109 15357697483766242069 23402539 116 18409726283783810231 23522609 53 17678485011363748189 23536379 177 15864066564168446653 23559900 14 18264204880545237857 29717793 49 17167865240656496054 3004659 81 18113338630396344292 335352 9 18408323298683920277 3411729 13 18193272121494729032 397830 11 17345461772820611235 4340502 62 15626509393074776116 465052 167 18260550034979380526 5104073 3 18338523057515086897 559249 180 18334292068368035667 5758199 1 8935006984352528157 59682541 52 14851593376063514722 59755656 215 18411984637137860199 59755656 520 17168142369237749027 6138700 20 18334013878550988483 > 457.27 18.82 1.67 1.14 8.42 0.27 -0.07 -7.06 -0.56 1.12 -0.02 -2.48 -0.05 0.29 > 974.22 > 251.7 > 2 5 10 $$$$