53316413 -OEChem-04252403203D 45 48 0 0 0 0 0 0 0999 V2000 -7.1754 -1.2035 0.3547 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5127 -2.4758 -0.2327 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 -1.7179 1.7959 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 -1.8303 0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 0.8497 0.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 1.0008 -0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 2.1099 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -1.3197 -0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 0.4959 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -0.0586 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 1.8184 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 -0.4433 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 0.9940 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 -0.1258 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 2.9212 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -1.8264 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -0.1412 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -2.1642 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6324 2.1228 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -0.1477 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -1.1553 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 1.2498 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 2.1164 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 0.9812 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.8582 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 1.5843 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 -1.3614 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 0.5493 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 -1.9644 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 3.0122 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 3.8191 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 2.8671 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 3.2587 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -2.6354 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -1.0223 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -3.1972 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 3.0163 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -2.1989 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 1.9350 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 2.9946 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8243 0.9966 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 2.6162 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -2.2935 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4248 -1.0290 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7556 -2.7286 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 53316413 > 0.8 > 1 6 4 3 2 5 > 37 1 -0.34 10 0.49 11 -0.04 13 0.1 15 0.14 16 -0.15 17 -0.15 18 0.02 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.14 27 1.16 28 0.54 29 0.28 3 -0.34 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.15 7 -0.5 8 -0.62 9 0.01 > 3.4 > 8 1 4 acceptor 1 5 acceptor 1 7 donor 3 6 8 10 cation 5 6 7 9 10 11 rings 6 13 17 19 20 23 24 rings 6 14 21 22 25 26 28 rings 6 8 9 10 12 16 18 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 032D8B3D00000001 > 164.563 > 40.708 > 10 15 18336820987961633496 10675989 125 17039780674606409973 10835480 77 18338228255360578685 11488393 25 17415853400573843286 11578080 2 16662875935340196255 11646440 116 17917711322775688472 11719270 70 18341889667118469854 11963148 33 18409162182448045862 12166972 35 18186526501240071316 12236239 1 17967814921118244084 13402501 40 18410009931534021993 13533116 47 17275101696751775658 13782708 43 18113614590539899866 13811026 1 18410569574573563543 13862211 1 18412544305730563766 14790565 3 18341612590526101088 14849402 71 17845373421654940904 14955137 171 18412826893246586044 15183329 4 15213020444499623411 15196674 1 18411416206874454940 15849732 13 18411417315292269052 15927050 60 17695342968870396924 18335252 98 18411140251658401586 18608769 82 18411134741020331326 20028762 73 18202001057580063711 21033648 29 18130208420095341897 21130935 74 18343584027627438090 21236236 1 18409728465637752399 21267235 1 18341898463954809806 21279426 13 18339077095194804844 21521721 280 17989486351020200712 21623969 137 18272653445591890126 21682296 61 18341899571344345583 21781051 124 18337971046864720422 22149856 69 18271539627554652217 23522609 53 18121251802802924685 23559900 14 18337100259710285265 24771750 20 17975701898730627652 3004659 81 18260830363606102556 3178227 256 18341056288864854763 335352 9 18341890754704824166 350125 39 18339924934618921957 4073 2 18259989253799736827 465052 167 18343584028075421652 484989 97 18411423899756838074 5104073 3 18340202999185761553 59755656 215 18339924788890844622 6138700 20 18339079272911950782 9996256 80 18342172293199085422 > 548.3 18.62 2.78 0.85 0.84 0.24 0.07 -6.42 1.89 -0.62 -0.16 -0.24 -0.18 2.2 > 1218.411 > 294.8 > 2 5 10 $$$$