59213028 -OEChem-04262417043D 47 50 0 0 0 0 0 0 0999 V2000 2.7408 1.6569 2.1373 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -4.2990 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 2.0530 -0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 -1.1078 -1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -1.8219 0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -0.7772 0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 1.6171 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 -2.2848 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.8792 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -0.6454 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -3.2320 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -3.7956 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 0.5751 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 1.7128 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 0.3775 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 0.6871 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 2.9525 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 0.2832 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 1.9385 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 3.0722 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -0.4549 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 0.9404 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 -0.5356 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 0.8596 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 0.1218 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 3.3684 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -0.3828 -2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -1.4432 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 -2.8065 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 -3.4554 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -2.4493 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -2.7057 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 -3.6694 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -4.6499 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 -3.2721 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -0.1867 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 3.8547 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 4.0797 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3928 -1.1092 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 1.3719 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5930 0.0591 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3475 3.2721 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 3.8284 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 3.9959 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 -1.0235 -3.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -0.1218 -3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 0.5230 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 59213028 > 0.8 > 2 14 9 6 16 13 10 8 5 15 12 4 11 3 1 7 > 31 1 -0.19 10 0.41 11 0.28 12 0.28 14 0.31 15 0.62 16 -0.15 17 -0.15 19 0.08 2 -0.56 20 -0.15 21 0.08 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 10 cation 3 6 7 15 cation 6 13 14 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 2 5 8 9 11 12 rings 6 6 7 10 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 038784E400000002 > 114.9189 > 45.849 > 10319926 262 18267845295178171640 10411042 1 17976538635141323955 11578080 2 17487327381759774369 11796584 16 18337676313835656578 12035758 1 18339662104453816531 12160290 23 18263948625315172521 12236239 1 17095532751479442572 12293681 25 17773616935416318918 12363563 72 18046628086064182050 12422481 6 18052573055858471867 12553582 1 17834404788197884966 12788726 201 17898029042225187107 12969540 114 18264752282469121813 13052359 8 18334293158930980803 13140716 1 18265052612056687153 13402501 40 18201715120453715024 13540713 4 18130504232395150304 13583140 156 18131066052751333590 14178342 30 18262225703627354370 14790565 3 18122906430474199577 15042514 8 18335985354470567675 15131766 46 15286794445366942830 15927050 60 18337666395870193843 1813 80 17979654637908754751 20567600 347 18047195155207095077 20642791 13 18196357333313839681 21033648 29 18268695135060880344 21133410 52 16111470227388606478 21781051 124 17897755105295519075 22182313 1 18201734962843809878 22956985 138 17101994401027463851 23366157 5 17107073010876233525 23557571 272 18342179994243855948 23558518 356 18043530718611033657 23559900 14 18340771447488287214 23598288 3 17896341236110268467 3380486 145 17702097182593848393 495365 180 17059752465721247080 59025328 239 17195419233924543599 59755656 520 18263916661788845053 6669772 16 18127402354709792822 81228 2 18335983181048336803 9658208 31 18411983520598993169 9709674 26 18272367581591139140 > 515.82 9.73 4.66 1.58 6.04 3.47 0.58 -4.33 -0.39 -9.29 -0.26 1.66 0.53 2.08 > 1133.587 > 279.9 > 2 5 10 $$$$