4470933 -OEChem-05241317563D 55 58 0 1 0 0 0 0 0999 V2000 -0.8944 0.7624 -0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -0.4311 -1.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 -0.0054 -1.9153 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 1.8097 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -2.7119 -1.8357 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 -4.0559 1.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -3.6448 -1.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -1.4262 2.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -1.8216 0.3586 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4777 -0.5668 0.9764 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2827 0.3818 -0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2589 -1.6108 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -0.2987 -0.5827 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4253 -1.7387 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -0.7630 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 1.6343 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 0.2587 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -3.0713 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -2.7529 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 -1.5070 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 2.5431 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 1.9113 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -0.1341 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 1.1673 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 3.7190 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7407 3.0872 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 0.3853 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 1.6866 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 3.9912 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 1.2955 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4729 -1.1516 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 1.5628 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 1.4953 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -0.2139 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -0.5009 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 -1.1034 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 0.1678 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0413 -1.4962 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 2.3478 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 1.2386 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 -2.3339 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -0.8400 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.4877 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 4.4231 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 3.3000 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 2.4002 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 4.9069 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -1.2921 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9185 -1.0125 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -2.0433 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 2.3796 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 0.6174 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 2.4288 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6025 0.6938 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 1.3177 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 14 2 0 0 0 0 5 41 1 0 0 0 0 6 18 3 0 0 0 0 7 19 3 0 0 0 0 8 20 3 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 4470933 > 0.8 > 1 12 48 17 25 39 4 54 60 22 28 19 10 43 50 57 33 56 30 62 35 32 46 58 52 40 7 55 31 41 11 13 34 49 21 23 8 29 9 44 27 61 51 37 59 36 63 15 24 45 18 26 53 16 6 14 42 3 5 47 20 38 2 > 39 1 -0.56 11 0.7 12 0.4 13 0.42 14 0.54 16 -0.14 17 -0.14 18 0.36 19 0.36 2 -0.43 20 0.36 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 32 0.28 39 0.15 4 -0.36 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.85 6 -0.56 7 -0.56 8 -0.56 9 0.26 > 6 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 16 21 22 25 26 29 rings 6 17 23 24 27 28 30 rings 8 1 2 9 10 11 12 13 14 rings > 33 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0044389500000001 > 116.5678 > 50.755 > 10369192 42 11603696553363841894 10675989 125 17909830929413110344 11115154 58 17911779570109961463 11135609 201 18272373010826122985 12107183 9 18189882138145850232 12403259 415 18342186561465304820 12422481 6 17604698946982268656 12788726 201 17754188783722087058 13140716 1 17974862971141154611 13944108 23 17187291166893698845 14142880 1 18187358840269252421 14713325 29 18263946456114653307 14950920 106 14634878526112316636 14955137 171 17831883595973789571 15021287 119 15574705916345199748 15131766 46 16269678761212719200 15439362 3 18124872361453725968 20554085 129 18056170558276294496 21033648 144 17775570853319862876 21033648 29 18336273336059812485 21279426 13 18271535182965062060 21756936 100 18408035221593584129 22121540 332 17028245783211020053 23522609 53 17458637735548930484 23559900 14 18341344310294949284 283562 15 18337948008654635815 32027 91 17773889593257746142 3380486 145 17475789230986274339 376196 1 18196935478866679941 4015057 19 17203325577047318424 4073 2 18410011053433076872 474 4 17976814295175096057 508706 21 18410857702428261644 5265222 85 18193303934417023198 5283173 99 18344147003830704236 9981440 41 18411975862608955611 > 635.72 11.96 4.67 1.79 18.53 0.76 -0.23 -11.9 0.12 -6.14 -0.67 0.54 0.76 1.97 > 1396.298 > 335.3 > 2 5 10 $$$$