24237049 -OEChem-04232411003D 49 53 0 1 0 0 0 0 0999 V2000 2.8224 1.2222 1.0385 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9666 1.4178 0.3842 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -2.0831 -1.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1475 1.5551 0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 1.7840 -0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -0.2218 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -0.7930 -0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 0.4850 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -1.0479 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 -1.0593 1.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7473 -2.0151 -0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9640 0.3343 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 0.3207 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 -0.6315 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -1.1935 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -2.1449 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -2.1549 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -1.1928 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 2.2046 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 3.6050 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -0.0668 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 0.7963 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -0.3107 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 1.3980 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 -0.8321 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 0.8625 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6866 -0.2380 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 -1.1657 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 -2.7989 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 1.1544 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 0.4631 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 0.4206 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 1.1102 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 -0.5297 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3255 -0.5732 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -0.4387 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -2.1674 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -3.1431 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -2.0713 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -3.1451 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9957 -2.0812 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 2.4180 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 0.4636 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 3.7034 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5351 3.8311 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 4.3147 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 2.2571 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 -1.6914 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 -0.6408 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 49 1 0 0 0 0 M END > 24237049 > 0.8 > 2 8 11 14 13 1 4 10 12 3 6 7 9 5 > 24 1 -0.08 18 0.57 19 0.57 2 -0.19 20 0.06 21 0.44 22 0.04 23 0.23 24 -0.15 25 -0.15 26 0.19 27 -0.15 3 -0.57 4 -0.57 42 0.37 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.49 7 -0.57 8 0.3 9 0.06 > 6.2 > 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 21 22 23 rings 6 22 23 24 25 26 27 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 0171D3F900000002 > 70.5917 > 63.331 > 10 15 18261115166676007281 10076449 9 17418089967145616879 10291535 26 18410857647036993249 10411042 1 17905888433784315239 10763959 59 18342174497071384528 10835480 77 18130784573479779136 11135609 201 18194690259856431545 11315181 36 17386005130191595870 12107183 9 17972303024266591706 12166972 35 17346037900081441008 12403259 118 18114750420595715028 12403259 415 18059570334207266666 12616971 3 14851893564555826670 12633257 1 16732986435449612559 13073987 5 18187081758828002586 13402501 40 18341610386907185044 14068700 675 16734962383037854411 14856354 85 16805329919717427322 14950920 106 14780133921058060173 15183329 4 17632582643593445642 15788980 27 18410858797982609918 15803439 3 17487878057213706853 16120349 189 17605823730430217445 17093844 174 18413103983293322144 17844677 252 18263087759361234828 17980427 23 17967537895527335783 19489759 90 18040713705417098706 20281389 69 18335421235922330596 20511986 3 17703497866641404630 21033648 29 18271513282621046592 21150785 3 13038900050166110456 21279426 13 18201727215408441222 21756936 100 18040997328499560025 21859007 373 18271509924131038736 23081809 10 17822008735994050654 23559900 14 17704064127397153968 23569914 152 16980126705215299716 2838139 119 18340196389516026661 32027 91 17630346142390914806 4073 2 18186805803237617138 4169191 19 16916786353528105408 484985 159 14476670979945450311 508706 21 18339352058958844545 5104073 3 17821726104959196146 531348 171 18341890783810187798 5969126 39 18268705177685668935 6327066 14 18263637378032017229 636775 72 18409163320730202956 90127 26 18335706087165160512 9981440 41 18334017168728370971 > 525.54 18.01 2.64 1.26 26.41 1.38 0.35 10.42 -1.09 -5.19 -0.54 -0.67 -0.28 2.12 > 1155.392 > 288.1 > 2 5 10 $$$$