52205792 -OEChem-05092423333D 54 57 0 1 0 0 0 0 0999 V2000 4.0093 -3.6829 0.8895 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -5.0541 -0.8448 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 1.4069 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 0.3985 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 4.1860 -1.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 2.9732 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 3.0134 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 2.1281 -0.5916 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1359 0.9295 0.4809 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6722 3.5714 -0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1157 2.4413 0.2904 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5071 2.0566 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 0.3317 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 3.6886 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 3.1057 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 0.6057 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -1.1693 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -0.2909 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 -1.7706 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 0.1495 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.9660 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -1.5965 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 -3.1574 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -0.6910 1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 -1.5380 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 -2.4387 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -3.7278 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -1.9847 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -2.9181 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.6853 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 0.6954 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 4.1263 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 2.6974 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 2.4314 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 2.6628 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 0.5072 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 0.7767 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 3.2977 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 4.7544 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 4.1627 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 2.6590 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 0.5165 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 0.2908 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2491 -1.6347 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6193 -1.3628 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 3.4222 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 4.2952 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 2.7848 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -1.9629 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 -3.8009 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -0.3464 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -0.9129 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.6397 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -3.3616 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 52205792 > 1.2 > 1 82 78 10 84 57 31 53 40 66 73 13 2 33 51 36 28 92 16 76 112 99 59 109 103 17 79 27 67 63 100 8 94 12 93 3 35 85 105 47 25 88 39 91 44 64 48 97 71 18 83 20 102 106 114 70 55 74 87 45 75 5 98 95 65 61 56 107 9 21 23 37 52 34 15 22 101 89 77 14 108 86 46 104 81 80 62 49 43 24 68 38 26 4 96 30 11 32 6 41 50 29 54 69 111 42 60 110 19 72 7 58 113 90 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 031C98E000000001 > 70.2002 > 60.958 > 10940486 97 18341041987210165774 11014199 57 18339634672218582898 11578080 2 17536279847173446975 12553582 1 18052532459315548347 13122387 1 18339923826316672121 13140716 1 18269550533705611201 14117953 113 17833830474162081221 14178342 30 18196636613715451120 14647877 51 16323430096623546706 15297060 5 17986681372013782800 15403338 16 16736923585152561881 15439362 3 15599754582122005672 16728300 4 16814038876601383811 17093844 170 17548979953719414396 17909252 39 17555483934766603708 19319366 153 18041571324871755994 19930381 70 17403171994346648327 20764821 26 18052270504833076423 22113638 7 18338231544719743853 229767 44 17761479297655851282 23559900 14 18059027188369523351 238 59 17756428519173052648 238918 7 17406250154490030906 3027735 51 17402307301429404381 340366 18 18264205820462022057 463206 1 17545888586567765249 7097593 13 18337381738185020998 > 553.8 8.52 6.45 1.27 1.68 0 0.16 1.92 -0.02 0.84 -0.43 -1.06 0.11 -2.96 > 1192.197 > 305.3 > 2 5 10 $$$$