17593914 -OEChem-04252411533D 53 56 0 0 0 0 0 0 0999 V2000 -4.4880 -1.3164 1.0616 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 0.6735 -1.0224 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 -1.2766 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -1.8474 0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 0.2639 -0.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 -1.4817 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.1166 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -0.5608 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -2.7935 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 -1.2947 1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 -2.4952 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 -0.7670 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -2.5889 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3406 -0.0758 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 0.6718 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 0.2147 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 1.7479 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -1.2953 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1693 1.2849 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2848 2.0429 -1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 0.0916 -2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 1.5049 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 2.5818 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 1.0761 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 3.2301 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 1.7244 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 2.8014 1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 -2.3024 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -1.3518 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -2.8546 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 -0.1912 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 0.3233 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -3.6554 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -3.1828 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -2.0873 2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 -0.5747 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 -3.4838 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 -1.8841 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -3.0435 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -3.2107 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4107 -0.3727 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2362 2.3467 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -1.6148 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 -2.0132 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2289 1.5268 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 2.8716 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 0.0571 -3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 0.7966 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 2.9414 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 0.2370 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 4.0700 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 1.3893 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 3.3055 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 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 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 17593914 > 1.2 > 1 48 82 35 92 55 85 11 58 74 49 38 77 71 28 94 83 57 4 89 13 81 52 61 5 37 31 91 33 39 8 47 93 50 90 87 17 60 23 65 18 88 59 51 30 36 67 15 3 32 26 70 22 6 86 45 69 44 12 76 24 41 19 72 80 27 68 42 78 14 9 56 75 43 29 73 40 46 63 54 10 16 64 7 21 34 84 79 62 66 53 25 20 2 > 34 1 -0.08 10 0.27 11 0.27 12 0.2 13 0.28 14 0.04 15 0.23 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.33 20 -0.15 21 0.23 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 4 -0.81 41 0.15 42 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 0.18 9 0.27 > 9.2 > 7 1 3 acceptor 1 4 cation 1 5 acceptor 5 1 5 12 14 15 rings 6 14 15 16 17 19 20 rings 6 22 23 24 25 26 27 rings 6 4 6 7 8 9 10 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 010C763A00000001 > 50.7137 > 35.594 > 11070050 100 16805599252863667410 11497681 19 17986671683623273071 11595378 159 15791721988625939935 11720765 8 18202850946636672880 1200032 147 16371309804482839270 12047536 79 12757416251055078327 12104220 4 16951696981302213612 12422481 6 17458891691857376413 12596602 18 14996576138911663540 12769317 202 18412826893647233466 13402501 40 18408605890009561124 13627167 48 18267589014179782617 14556957 393 17203618043119490777 14681490 219 18131637763773751624 14739800 52 17822000983097891027 14747281 78 18198072374591536941 14931854 50 18270982175887493380 15082195 135 17985543352220705873 15183329 4 18131637776584326137 16067690 210 16008751294619856101 18335252 114 18340483374877833838 19377110 9 15430039872669301067 20715895 44 18342450474325776816 21033648 29 18335982072973264992 21388113 180 18265332996090891084 21475661 188 18334855060780571474 21968339 14 18272653416302891126 23559900 14 17846504759554427050 23569914 2 17390745065054011357 24893992 56 18335140903370277058 25222932 49 12175620621415683812 2838139 119 18334004012815774919 3004659 81 12247677201155397443 3298306 158 18340481274480421089 3388396 114 16701471185941366432 3459 39 17095232614748187247 34797466 226 18342746174419385711 3918712 181 17894346675026798125 4093350 32 17775287132212224533 44317340 157 18131072658078666927 508706 21 18263645245641703463 513532 50 17989198257741668176 5312510 48 18411984654465097401 53794403 172 18192153908940887156 59682541 52 17561083583633985341 59755656 215 18409165502330424653 > 547.51 17.63 3.57 1.88 20.2 0.38 0.17 10.62 6.32 -3.1 -0.32 -2.32 0.3 3.09 > 1131.949 > 313.9 > 2 5 10 $$$$