71161728 -OEChem-04232402393D 55 58 0 1 0 0 0 0 0999 V2000 -2.0796 0.0028 2.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -0.9479 2.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -2.4921 0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 -1.7934 1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 0.5346 -1.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 -1.4950 1.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 -2.9118 -2.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 1.7648 0.9120 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 -2.3211 -1.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 1.2893 0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0422 1.2358 -0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4011 1.3987 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -0.0780 1.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8464 1.5380 -0.1192 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0598 1.3110 -1.3629 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2216 0.0031 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -0.3810 1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 -1.2075 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 0.8794 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 0.3655 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 -0.6565 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -1.0114 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -0.1181 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 0.4754 -2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 1.4277 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 2.0756 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 2.8453 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -0.5508 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 -2.1745 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 0.9913 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 0.0004 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 2.0785 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 2.0888 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.3773 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 0.6467 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 2.4103 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 2.3629 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -0.5711 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 0.4850 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 0.8763 -3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 -0.8854 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 2.1910 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0843 2.8643 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6285 1.1897 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8593 2.4181 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 2.5484 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 3.7483 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 3.1250 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -3.1488 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -2.0910 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7281 1.4195 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0116 -0.3286 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 -1.6877 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -3.0853 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -1.6456 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 49 1 0 0 0 0 4 21 1 0 0 0 0 4 50 1 0 0 0 0 5 20 2 0 0 0 0 6 28 1 0 0 0 0 6 55 1 0 0 0 0 7 29 2 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 29 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 30 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 71161728 > 0.8 > 1 5 3 2 4 > 37 1 -0.68 11 0.14 13 0.48 14 0.33 15 0.14 16 -0.12 17 0.49 18 -0.06 19 -0.14 2 -0.57 20 0.49 21 0.05 22 0.03 23 0.03 25 -0.15 26 0.27 27 0.27 28 0.08 29 0.62 3 -0.53 30 -0.15 31 -0.15 4 -0.53 41 0.4 42 0.15 49 0.45 5 -0.57 50 0.45 51 0.15 52 0.15 53 0.37 54 0.37 55 0.45 6 -0.53 7 -0.57 8 -0.81 9 -0.8 > 2.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 donor 6 10 11 12 13 16 17 rings 6 10 13 14 18 20 22 rings 6 11 15 16 19 21 23 rings 6 19 23 25 28 30 31 rings > 31 > 4 > 1 > 0 > 0 > 0 > 1 > 420 > 043DD78000000001 > 101.5967 > 71.184 > 10366900 7 15841275852577268156 10369192 42 14638011146904178126 11135926 11 17095246926328212230 11796584 16 17846503582902102534 12236239 1 18334014956413803873 12293681 4 17632301133519188193 12616971 3 18114462280162108936 12714826 92 17274826899810803023 12788726 201 18342459296278682295 13140716 1 17459208398582795176 13224815 77 18113907078324525256 13544653 18 14764634118388403920 13583140 156 13768202843651102752 13782708 43 16630234922514513247 13947920 75 18343016683943493821 14294032 229 18129954377997910289 16988056 13 15457348025872430861 17349148 13 17748820830722319272 17980427 23 18114190782579401244 18219364 16 15864069884014616623 200 152 18261391182796542878 20511986 3 18335688434670446500 20775438 99 16469769141677952775 20775530 9 16981519163403737911 21033648 144 17241332511764948380 21424621 283 17058107506121582801 22182313 1 15791732971121091836 22393880 68 18201720682583660252 23559900 14 17774711043547955312 25147074 1 18334287647918475019 350125 39 17024049205147012305 404807 14 16474045640508740414 4169191 19 17242463948402276308 463206 1 17981313809777534719 5104073 3 17531257192491378936 > 586.92 11.57 2.53 2.18 9.53 0.66 -0.08 -1.5 2.49 -3.49 0.19 -0.43 0.4 -3.19 > 1297.15 > 307.3 > 2 5 10 $$$$