53316273 -OEChem-05032423243D 52 54 0 1 0 0 0 0 0999 V2000 1.6981 -4.6022 -1.1871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 -1.3176 0.9508 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -1.3280 -1.1467 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 0.0372 -0.4515 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -1.1216 1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 -1.6944 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 2.1995 -0.8717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 1.2021 0.8413 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 3.3391 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 -0.0351 0.7668 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0160 0.0975 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 1.1768 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 2.1927 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -1.1866 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 1.3782 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 3.4647 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 3.2675 -1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 -1.0176 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -2.4581 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 -0.9712 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 2.4357 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -3.5140 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -2.0270 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 1.5182 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 2.3978 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 -3.2984 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 0.5254 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 0.5631 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 1.4428 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -0.4978 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2312 -2.1686 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -0.2428 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 4.1762 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4176 1.2016 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 0.7089 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 2.3949 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 4.4613 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 3.3862 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 4.1544 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 2.9644 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 3.5382 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -2.6412 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 0.0029 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -4.4993 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -1.8452 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 1.5352 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 3.1086 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -0.1435 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 1.4207 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1752 -2.0055 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 -3.1410 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -2.1488 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 31 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 53316273 > 1 > 2 1 27 58 29 47 16 41 57 49 61 52 31 13 23 28 39 55 50 45 43 34 62 5 40 33 37 38 32 24 35 56 59 60 26 25 12 48 14 30 7 51 9 36 11 6 8 15 53 54 21 22 46 20 42 18 3 19 17 10 44 4 > 40 1 -0.18 10 0.53 11 -0.12 12 -0.04 13 0.55 14 -0.14 15 0.14 16 0.51 17 0.37 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.28 33 0.4 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 7.4 > 6 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 14 19 20 22 23 26 rings 6 21 24 25 27 28 29 rings 6 7 8 10 11 12 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AB100000002 > 83.9977 > 30.447 > 10675989 125 16684830321724896663 11578080 2 16808681055486904879 12403259 226 18337950198750073689 12422481 6 18124329456719642467 13140716 1 18125730220867584219 13402501 40 18411983571969548630 14114211 80 17910987890659846934 14251757 5 18337681914182340820 14725015 67 18408594877111923762 15324884 4 17973139993624451909 16728300 4 18042384869066671386 19591789 44 18339077215385375579 19930381 70 18413390925473587734 20028762 73 17915179246466187191 20764821 26 18267597805444249398 20775438 99 17121377012323144967 20905425 154 17768807568350376596 23559900 14 18336824174004330119 3027735 51 18198623224778424112 3298306 158 18338505361811730031 4280585 95 17257364147138969066 463206 1 18272354370066041149 508706 21 18262796259719833261 5265222 85 18336272310031978364 57527585 103 17681307419046155891 59755656 215 18268140972963311741 > 591.33 9.29 5.14 1.54 1.47 2.2 -0.07 1.72 -0.27 0.21 1.12 -0.71 -0.16 2.58 > 1262.552 > 331.3 > 2 5 10 $$$$