52527157 -OEChem-04182404013D 53 56 0 1 0 0 0 0 0999 V2000 -4.4586 0.9165 -1.4897 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 -3.7925 0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 2.3532 2.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 1.1510 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -2.2015 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 0.7520 1.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -0.0946 0.3636 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9884 1.7656 -1.1024 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5036 2.1818 0.6683 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3937 3.2423 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 3.3926 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8477 -0.9043 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -0.9050 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 -2.2644 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 1.1179 -2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 2.4594 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 -3.0241 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -2.6932 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -1.8338 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5871 -0.9526 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 -1.8940 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -0.1388 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 -1.0689 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -0.1891 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2857 1.1285 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 1.4960 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 0.0834 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 1.7422 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 1.9415 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 3.8772 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 3.5708 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 3.3517 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 4.3502 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 -0.3664 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 -1.0616 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -0.3960 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -1.1605 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -2.1103 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 -2.8591 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 -3.2814 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 -3.9607 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 0.3857 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 1.8771 -3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 0.6697 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 1.6382 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 3.3587 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 2.6221 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -0.9040 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -2.5719 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 -1.1180 -2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 0.8710 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 0.2055 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 1.9221 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 18 2 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 6 51 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 52527157 > 0.8 > 1 12 49 42 18 6 53 51 19 43 50 27 7 24 15 11 48 22 37 5 47 25 36 26 44 41 28 14 33 35 4 30 45 29 10 23 40 21 38 54 13 32 9 34 52 20 31 3 39 46 16 2 17 8 > 24 1 -0.33 13 0.3 17 0.3 18 0.54 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 0.1 25 0.29 26 0.57 3 -0.57 4 -0.81 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.37 6 -0.55 7 0.27 8 0.27 9 0.27 > 5.8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 4 8 9 10 11 rings 6 1 6 22 24 25 26 rings 6 19 20 21 22 23 24 rings 6 5 7 12 13 14 17 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0321803500000001 > 73.1726 > 40.615 > 10615611 76 17987246538808671177 11582403 64 15980853571462258320 11640471 11 18343299309670584199 12156800 1 14160126125820051936 12166972 35 18270393872156612987 12173636 292 18196096766137958995 12403259 118 18198905808520841987 12633257 1 18262219080798190362 13140716 1 18334858324655510451 13583140 156 17968378944872090219 13590594 115 18049718516949383522 13965767 371 17896301684041607780 14178342 30 17972878343767775918 14955137 171 18194414289935686074 15081414 286 18266176128657574422 151778 21 18187940502809658668 15475509 8 18056774143753930190 17980427 23 17916279711544599210 20510252 161 17253993564062757998 20739085 24 18192998114943490946 21033648 29 17168140092878143021 21304253 335 17917136196426244746 21475661 188 17823409406180714141 21860390 5 18201156559988240038 21864079 5 18341902934219225331 22122407 14 18122354484817808817 22749437 52 18120359119708795364 23558518 356 18116708710798118042 350125 39 18044943608739276450 38570 142 18267605618164120436 474 4 18410568457856050179 5048184 11 18265054819580251764 5081480 168 16840797738431006789 5252454 2 18187943822798065564 550186 7 16969443283716179564 5895379 119 17203335455118489504 5951187 136 16200150941656498777 6034566 193 17971763421702962069 6328613 192 18338517560405547964 9981440 41 18051393361006036282 > 512.24 9.44 4.35 1.88 8.21 0.58 -0.29 -6.5 2.11 -4.02 0.63 0.73 -0.95 -2.05 > 1079.341 > 289.8 > 2 5 10 $$$$