53301229 -OEChem-04182411583D 59 64 0 1 0 0 0 0 0999 V2000 -1.9342 0.9789 -2.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 1.2991 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -0.4508 3.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -0.8280 0.9284 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 1.1165 -0.6450 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1752 -0.3470 -0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5262 1.5286 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -0.2558 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 0.8206 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 1.9886 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 1.1462 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 1.4141 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 -1.0510 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -0.0374 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 -2.1403 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 1.1366 -2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 3.3900 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -0.7156 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 0.3660 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 2.2193 2.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -2.1522 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -2.0751 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 4.1881 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 3.6020 2.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -1.4684 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -2.8895 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2906 0.9871 -2.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 -2.5482 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 -1.8570 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -2.2329 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 0.7915 -4.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5619 -1.7967 1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 -2.1727 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 -1.9546 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -1.0132 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.1465 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 2.6056 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -2.5559 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 -2.8307 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 1.9654 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 3.8850 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 0.6163 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 1.7877 3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -2.4632 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 5.2678 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 4.2219 3.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1379 -1.2191 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 -3.7304 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 0.1873 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 1.9507 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -3.1199 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -1.7322 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -2.4165 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3305 0.8001 -4.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -0.1599 -4.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 1.5812 -4.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 -1.6268 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4713 -2.3009 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0853 -1.9084 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 53301229 > 0.8 > 2 21 18 23 20 11 24 22 10 4 6 5 13 12 19 16 1 7 17 9 15 14 8 3 > 46 1 -0.43 10 -0.14 11 0.66 12 0.09 14 0.54 15 0.44 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.2 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 0.44 7 0.14 8 -0.14 9 -0.14 > 5.4 > 8 1 2 acceptor 1 3 acceptor 5 5 6 7 8 9 rings 6 10 12 17 20 23 24 rings 6 13 18 21 25 26 28 rings 6 22 29 30 32 33 34 rings 6 4 5 6 10 12 14 rings 6 8 9 13 16 18 19 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D4FED00000002 > 111.4977 > 40.933 > 11578080 2 18339357577702189337 11582403 64 15070866622053895319 12035759 4 16371273519965878663 12422481 6 17971220065664209971 12788726 201 18197804157408644914 13004483 165 18272384052643266778 133893 2 17343761949271290077 14068700 675 18409733946174810402 14251757 17 16950572137181689602 17980427 23 16628309647415173257 17980427 26 17627235894246032897 1813 80 17418104242519298828 20600515 1 17346323734244812882 21304303 282 17693928597178949000 23419403 2 18268978942230367913 244849 19 18196065920099428005 24941158 1 17911775158323517965 3027735 51 18115037289983648186 345986 75 18411146813862469834 35225 105 17342125622760982338 38695281 34 17247512574113545445 4058900 60 17478065207419412888 44802255 64 10953755387077123546 463206 1 18337962314922270962 513532 50 17827620763369636931 57527293 21 16415471632866910094 6086070 43 18202565090840195435 > 677.12 8.26 4.15 3.41 1.66 2.91 -1.46 -9.32 -2.94 0.54 3.01 -2.29 2.2 0.89 > 1527.996 > 355.1 > 2 5 10 $$$$