17757146 -OEChem-05092403413D 49 52 0 0 0 0 0 0 0999 V2000 -0.1314 3.9772 -1.3079 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 0.5308 1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -2.2037 -0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 -1.0825 0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -3.6140 -1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 1.6779 -0.5293 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 1.0150 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 2.0392 -0.8172 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 3.1910 -1.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 1.7164 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 1.1435 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 3.2353 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 0.9733 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -0.2140 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 2.9513 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -0.4791 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -0.2833 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 1.5359 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 -1.2674 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -0.9772 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -0.4146 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -2.5859 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 0.8420 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 -1.7976 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -2.8509 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 1.0231 2.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -2.7074 -1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 -0.4374 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 -4.9368 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 3.5845 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 3.5855 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -0.6734 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 2.5033 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 -1.0780 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 1.3380 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 -2.0111 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 -3.8500 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 1.8472 3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 1.3995 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 0.2375 3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 -2.8611 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -2.0816 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -3.6919 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 0.4943 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 -0.2911 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6512 -1.1086 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 -5.6282 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -5.1477 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -5.1287 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 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 M END > 17757146 > 0.8 > 6 59 17 5 45 58 53 67 33 65 49 69 11 12 3 55 29 50 37 18 44 61 39 66 38 25 52 48 24 63 28 23 56 22 40 31 62 13 51 68 43 8 4 54 26 47 46 32 16 36 64 21 41 7 34 19 30 42 9 57 14 2 20 15 60 35 1 27 10 > 35 1 -0.29 10 0.3 11 0.13 12 0.29 13 0.09 14 0.05 15 0.24 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.36 6 0.51 7 -0.65 8 -0.34 9 -0.34 > 6.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 6 8 11 cation 3 6 9 15 cation 5 6 8 9 11 15 rings 6 1 6 7 10 12 15 rings 6 13 17 18 20 21 23 rings 6 14 16 19 22 24 25 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 010EF3DA00000006 > 120.8652 > 58.456 > 10622 236 17551502680113427895 10675989 125 16895657781058570636 107951 10 17170114738452554977 10928967 22 18335147522273569842 11014199 57 18122627424760721335 11370993 144 17845662447373158184 11552529 35 17916302908224900571 11578080 2 17264117855001064465 12035758 1 18263660480771807025 12422481 6 18202561783468048642 12553582 1 18264498453800645887 12633257 1 18341901804611138958 12990986 174 18334571356673590724 13402501 40 18269270171125014684 14114206 34 16877928456386022529 14844126 61 18260818272513541976 14856354 85 18337956804990661022 14950920 106 17988643046886999712 15274700 34 18124337123637212275 15351339 4 16247169060931992158 15927050 60 17546719358304383277 16110190 28 18411707616353010472 16994733 274 14835581129122343899 17780758 139 18202565090001646792 1813 80 17895769494348411885 19141452 34 18412546539556623865 20775530 9 18051978318234621115 21133410 52 16899601214339766884 21133410 58 17615673468861553671 21796203 349 17827677847526637720 22122407 14 16415470567245679224 23559900 14 18191290762253638365 3298306 158 17472130679291091149 3383291 50 18334289839221987025 4403749 210 18127665289283006888 5080951 261 17678431135762984404 508706 21 18411132498741740566 56633871 153 18267307706479787219 6287921 2 17982462781984043810 7097593 13 18197512907270919725 9709674 26 18268422443713477508 > 557.25 10.96 5.31 1.69 14.82 1.41 -0.89 5.99 -5.76 -4.24 3.03 -1 -0.13 0.46 > 1203.194 > 309.7 > 2 5 10 $$$$