3239772 -OEChem-04242400223D 64 67 0 0 0 0 0 0 0999 V2000 4.9684 -0.0742 -1.3303 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 -3.4416 -0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 0.8548 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 -1.1255 -1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 1.6499 1.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -0.7542 -0.9876 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 -1.7843 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 -0.3574 0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 2.7504 1.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 -1.5052 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.4096 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -0.5956 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 -1.5939 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 0.1907 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -2.3349 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -0.4857 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 -2.5215 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 0.3827 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 -1.6899 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 0.9459 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 0.3458 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9765 0.7493 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1348 0.5652 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 2.2892 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 0.6841 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8530 1.3846 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1697 1.4497 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 0.4225 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -0.6913 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 3.2071 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6080 1.7675 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3216 1.7251 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -0.9150 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -3.0095 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -3.1191 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -1.1981 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 0.1029 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4115 -0.9594 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -2.2908 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.7746 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 0.8771 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -0.6853 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 0.0823 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6842 -3.4746 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -2.7478 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 0.6859 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 1.2942 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8461 -2.2201 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 -1.5807 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 0.3946 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7697 1.7562 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 -0.6480 2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 0.6667 3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 0.9915 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5394 -1.0131 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 -1.4885 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 -0.5737 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 2.8038 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 3.4084 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 4.1713 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5401 2.3123 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 0.8893 -3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9621 2.6136 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 1.9452 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 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 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 3239772 > 1.2 > 1 55 62 29 51 11 135 117 81 96 59 88 47 80 28 64 109 21 19 40 14 132 72 108 122 100 120 106 130 18 30 23 84 50 57 92 107 125 52 25 98 89 116 127 105 83 10 44 46 34 95 5 97 121 129 131 113 76 27 17 104 133 38 119 12 54 86 75 134 13 6 56 87 20 94 68 24 67 61 8 110 49 70 79 53 22 114 128 60 48 118 115 2 7 15 26 9 82 102 77 58 35 99 101 31 112 41 124 63 78 43 16 42 33 37 32 74 103 90 36 66 93 85 71 65 111 126 4 69 3 91 123 39 73 45 > 33 1 1.5 10 0.06 13 0.36 14 0.36 15 0.57 16 0.3 17 0.3 18 0.37 19 0.37 2 -0.57 20 -0.06 21 0.1 22 -0.14 23 -0.04 24 0.11 25 -0.15 26 -0.14 27 -0.15 28 0.14 29 0.18 3 -0.65 30 0.18 31 -0.15 32 0.14 4 -0.65 5 -0.02 50 0.15 51 0.15 6 -0.85 61 0.15 7 -0.66 8 -0.84 9 -0.41 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 cation 1 9 acceptor 5 5 9 20 23 24 rings 6 21 22 25 26 27 31 rings 6 6 10 11 12 13 14 rings 6 7 8 16 17 18 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00316F5C00000001 > 82.8697 > 45.69 > 10 15 17313112955536349055 10319926 262 16660653968295541177 10554248 39 16916800543308903166 10692045 39 16515682221490101042 10883706 89 16588852478329723931 11007060 377 18335143129091887931 11386260 185 17846788391000378996 11475781 23 18131635599426154294 12422481 6 17676203602171143670 12778500 126 17894903024057830232 13673619 4 11527940150200741755 13782708 43 11602816934473978363 13878862 14 18335976480920662238 14123256 34 10015580619145283543 14251764 30 11530477843826468510 15183329 4 18341900696605107033 15352257 5 10447919590487892669 1577012 14 17967539007982121014 16096371 109 18262237716435058802 17134984 74 13038901149445662060 20511986 3 18408595964160928263 20691028 202 18411707565124723817 20715895 44 18342175596598284608 21033648 29 17676490519525629959 21033650 10 15984552079734341619 21196832 93 13757777278923503565 21585481 104 16343155614925801689 21599406 157 13614254662958692737 21774942 28 17775008929789772392 21859007 373 17750222634706184237 2303208 19 11386357166982874934 23522609 53 13119151114354665423 249057 25 17459756006855253647 2748736 6 18342455954393128177 2838139 119 18333724719798423871 312425 54 14345802668520589689 3504750 166 12468641630318067339 3663271 9 14924237052833200453 3680242 22 18334576871717755632 3918712 181 18409732902297726332 397638 26 17967249789194953025 46194498 28 12463565167335818738 5104073 3 18041563658402950138 563151 248 14490196033312593377 6371009 1 18342458123294019392 6898599 12 18130505357191844287 999808 66 9799690428911048261 > 618.99 23.76 3.1 1.97 12.23 0.3 0.03 -17.77 1.66 -1.88 -0.24 0.93 -0.88 1.71 > 1297.64 > 352.2 > 2 5 10 $$$$