53383240 -OEChem-04192414023D 54 58 0 1 0 0 0 0 0999 V2000 -1.3493 4.5653 -1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 5.6889 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 -2.0803 -0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -2.2825 2.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1858 -2.6879 -0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -1.2453 0.9966 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 0.8012 -0.9748 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -0.6683 0.7192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -0.3153 0.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5512 0.8776 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.4123 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 2.1657 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -0.3972 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 -1.1363 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -1.9345 2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 -2.5570 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 2.7051 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.8215 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.5354 -2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 3.8938 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 4.5355 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 4.0241 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 -2.6839 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -1.6732 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 -2.2239 3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -1.1821 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 5.7014 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 -0.5849 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 -2.2852 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 -1.0910 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -2.7914 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 -2.1943 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2356 -3.8178 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 0.0484 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -3.3801 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 2.2099 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 2.4032 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 0.2541 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 0.1388 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 4.5336 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -3.5778 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 -1.7699 -3.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -2.9964 3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -1.3213 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -2.5999 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 6.6162 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 5.7120 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 0.2756 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -2.7990 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7200 -0.6217 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 -3.6502 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 -3.5796 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7463 -4.6906 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 -4.0767 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 9 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 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 25 1 0 0 0 0 16 23 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 30 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 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 53383240 > 1 > 3 7 16 13 14 21 18 6 11 20 10 17 1 4 12 15 9 2 5 8 19 > 45 1 -0.36 10 0.3 11 0.12 12 0.09 13 0.18 14 0.57 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.06 26 0.12 27 0.56 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.48 7 -0.63 8 -0.55 9 0.42 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 1 2 20 21 27 rings 6 11 13 16 19 23 24 rings 6 12 17 18 20 21 22 rings 6 26 28 29 30 31 32 rings 6 6 7 9 10 11 13 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E904800000003 > 128.5208 > 61.087 > 10675989 125 18117579511539003548 10930396 42 17909815868176321440 10937287 8 17042322216970648453 11115154 58 18340786913211878309 11386260 185 18268136743163966967 11421498 54 18187939321941864770 12160290 23 17979053999601071372 12166972 35 18058740220794499563 12788726 201 18190185585394596539 12977781 61 17340706106427637342 13540713 5 17679311767657863850 13692114 37 17763448531523315117 14114206 34 18187661175495866259 14251757 5 18194691358491845869 15420108 30 17481122928044548184 15439362 3 17400920198696808621 16988056 13 18266738180989315533 1813 80 18341610434093725043 18681886 176 18200313363044753423 20775438 99 17766546233810443711 21344244 181 17118622276175834261 21860390 5 18124319564670851365 23522609 53 17196884853746171651 23559900 14 18128819831958241191 244849 19 17271143343075420338 24941158 1 17980461679949510501 3388396 114 17903115349341558428 376196 1 17256235476623935355 4017518 198 17338165543405111572 4409770 3 18050856515810903405 57527358 35 15479345277121489328 6086070 43 18336811079635819847 6691757 9 17478325336877822930 7164475 11 18264503788851933246 > 634.83 9.97 7.78 2.23 11.51 15.69 -0.9 -17.34 5.03 5.2 1.11 -2.74 -1.33 -0.6 > 1408.968 > 337 > 2 5 10 $$$$