59762550 -OEChem-04192415363D 59 61 0 1 0 0 0 0 0999 V2000 0.2338 2.0437 -1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 2.6630 -1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 1.7868 1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7113 1.0754 -0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -4.3264 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 -0.9913 -1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -2.0641 -0.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -2.7187 -0.6927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.9534 0.7735 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2197 -1.8144 2.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 -0.4138 2.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 -0.8780 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 0.4234 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 0.8772 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 0.5259 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 1.6265 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2277 0.7392 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -1.2991 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 1.5881 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 1.9345 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 1.4934 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 -3.2501 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 -0.5146 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 1.6265 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 0.7634 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -3.0661 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 1.1666 -2.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 4.0798 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 0.8563 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -2.5401 -1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 0.5604 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -2.9299 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -2.4739 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -2.1987 2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -0.5152 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 0.1211 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -1.2388 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 0.3918 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 -2.3713 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 2.5863 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 2.5393 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -2.2935 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -4.0120 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 1.6643 -3.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 0.2372 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 0.9441 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -1.8499 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 4.5177 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 4.3642 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 4.4686 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 1.2404 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 0.7447 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -0.1155 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -3.4598 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 -2.2892 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 -1.7262 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -0.5312 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0078 1.0078 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4436 0.8132 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 25 1 0 0 0 0 4 31 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 37 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 59762550 > 1 > 1 10 12 11 13 5 14 19 18 6 2 7 4 15 17 3 8 16 9 > 36 1 -0.36 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.57 23 0.54 24 -0.15 25 0.09 26 0.33 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.27 31 0.28 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 47 0.36 5 -0.57 6 -0.57 7 -0.73 8 -0.9 9 0.44 > 8.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 6 13 14 16 17 20 21 rings 7 12 15 18 19 23 24 25 rings 7 9 10 11 12 13 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 038FE77600000001 > 136.6033 > 60.929 > 11045515 52 17691698787697987458 11370993 70 18271521022162390288 11488393 25 18046042892469658666 12156800 1 11712729631862417686 12236239 1 18260540169387254633 12422481 6 18050814824600350274 12467345 10 17917988343649481022 12788726 201 17324917544074013810 133893 2 18127437620744145858 1361 2 18410857646957689990 14068700 675 17845376536212643518 14955137 171 17263879913189679075 15439362 3 18411422821261234532 17492 54 18189918430229533102 17980427 26 17057770110084920504 20691752 17 17895472522955597787 22149856 69 18340504322440483347 22182313 1 17970615308620572077 23352939 185 17984427342943564306 23419403 2 17754781265818232987 23559900 14 18342738541945865760 23598288 3 17756145948737179546 350125 39 18055359025086520577 35225 105 17341539909876537694 4017518 198 18059579140061615158 404807 14 17195185712157666990 463206 1 18059850701030122014 5265222 85 17982173628492401488 59755656 215 18411133593821127181 6669772 16 18114177528131114130 > 592.79 9.37 4.26 2.06 9.44 2.12 0.23 -2.51 -1.47 -5.27 -1.67 -0.79 0.09 0.6 > 1256.76 > 328.2 > 2 5 10 $$$$