17456606 -OEChem-03292400453D 51 54 0 1 0 0 0 0 0999 V2000 4.3806 2.5671 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 2.6196 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 -1.7253 3.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 0.6336 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -1.9512 1.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 1.1709 0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 -2.1313 1.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 -0.0130 0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1233 -0.3723 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 0.3098 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9097 -1.5025 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -1.5176 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 2.4244 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 0.4290 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 2.0569 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 1.8982 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 1.5005 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 -0.1413 1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 1.5513 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 0.0458 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5619 -2.1979 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 -1.3375 2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 3.8031 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 3.4355 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 -2.1809 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 -0.6478 -2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 -1.7671 -2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 4.3086 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 -3.5631 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -3.4752 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -4.2301 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 0.3416 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 0.1661 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 0.1649 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9634 -0.0440 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 1.5151 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 0.3420 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 0.4731 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 0.9160 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 -2.7714 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 0.1822 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 -3.0721 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 4.5004 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 3.9000 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -1.6554 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -0.3109 -3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9379 -2.3024 -3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5158 5.3824 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -4.1195 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -3.9475 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -5.3070 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 12 1 0 0 0 0 7 30 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 21 2 0 0 0 0 12 25 2 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 17456606 > 1.2 > 2 66 18 78 70 5 87 56 1 11 80 9 33 22 57 81 38 90 61 43 77 4 63 72 51 27 62 74 41 23 25 85 76 46 10 16 67 36 88 83 17 12 35 91 59 73 65 49 50 42 75 3 60 15 48 14 29 40 8 53 6 19 86 89 84 69 30 79 71 58 26 47 64 7 45 37 54 68 82 20 28 31 13 44 24 55 39 21 34 52 32 > 46 1 -0.57 10 -0.01 11 0.12 12 0.17 13 0.09 15 0.12 16 0.54 17 0.62 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.62 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.16 31 -0.15 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.55 7 -0.62 8 0.44 9 0.03 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 6 13 15 19 23 24 28 rings 6 5 9 10 11 18 22 rings 6 7 12 25 29 30 31 rings 6 9 11 20 21 26 27 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 010A5DDE00000002 > 94.5075 > 55.849 > 10319926 262 14907639911932599941 10429389 16 17895460458756480405 10622 236 18271799112351567597 10928967 22 18271254914119878780 11135926 11 18192159415368528820 11991303 11 17755864112868055293 12107183 9 18198361567113542889 12342043 65 17533233087842453097 12422481 6 17346037741009434502 12559416 39 18263062375847229194 12717326 150 18341333379335168647 14480069 147 18408327700239473263 14950920 106 16343695521894279562 15361156 5 18265066738647072836 15448158 91 18340484444910174570 16728433 281 9868883817019728362 17852330 28 16408446625222361558 19301676 85 17832420904502389999 19315092 285 17703498987105597712 20775530 9 18340775832280754856 21458453 9 12175611932359181421 21599406 157 17240495692816137910 22393880 68 17096071615129557489 23559900 14 17459741721883762285 23569914 152 17977633487198355581 25222932 49 18343303669995930340 314194 84 18340490066257578072 3146122 67 18338806606644574206 34797466 226 16589148410631037869 3882209 13 17464782742078811826 44280116 191 12855156692676679002 46194498 28 17024602319557143621 4756261 7 9150024257235136765 50009960 94 18044352973927702386 54131252 337 17975132355992091299 56633871 153 18197508324124675065 613672 6 18334568040985355408 6431902 208 18408604751584368530 6636798 310 16916486087173155675 7970288 3 18270395130766705511 > 600.43 16.95 5.57 2.14 2.85 1.2 0.26 -17.26 -1.84 7.3 -0.52 -4.71 -1.76 -0.52 > 1316.525 > 321 > 2 5 10 $$$$