59213128 -OEChem-05052422433D 53 56 0 0 0 0 0 0 0999 V2000 -6.6110 -0.2378 0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8433 2.4282 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 1.6361 -0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -2.8450 -0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 -1.1557 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 1.1624 0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.5289 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -1.4688 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 0.8148 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 -0.8806 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 0.1585 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 1.7845 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 0.1088 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 1.4427 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 0.5382 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -3.6401 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -3.4640 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -0.2407 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 1.6858 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 1.2754 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 0.1280 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 2.0544 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9184 -1.6287 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 2.9863 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 0.6454 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -0.2759 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0801 0.5690 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 -1.2736 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 -0.4288 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8723 -1.3500 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 -1.9303 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 2.8342 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -3.5322 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -3.3293 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 -4.7059 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -2.8217 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -3.6554 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 -4.4178 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -1.1321 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 2.3086 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -0.4833 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 2.9480 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0086 -1.7201 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 -2.1830 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6082 -2.0550 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0903 3.7512 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 2.2164 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5489 3.4560 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 -0.2261 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2108 1.2838 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 -1.9879 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9027 -0.4884 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6156 -2.1261 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 59213128 > 0.8 > 1 7 9 5 8 10 6 2 3 4 > 39 1 -0.36 10 -0.15 11 0.62 12 -0.15 13 0.08 14 0.08 16 0.37 17 0.37 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.17 30 -0.15 31 0.15 32 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 8 0.41 9 0.31 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 4 5 8 cation 3 5 6 11 cation 6 15 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings 6 5 6 7 8 9 11 rings 6 7 9 10 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0387854800000001 > 144.9018 > 45.849 > 100830 39 18410012113736591709 10119406 146 18408608075947928699 10299344 5 18114183025894428440 10319926 262 18341886433334656810 10411042 1 17978794842393476831 10674148 151 18187081750928657984 11456790 92 17988375840297678593 11524674 6 17560799939714718974 11578080 2 16341162419461777355 11646440 116 16917352541348764928 11719270 70 18060139813207505190 11796584 16 18412267251229989198 12107183 9 18336262358544877592 12166972 35 18334016120535148612 12236239 1 18040435490526339440 12498461 61 18343575244931410142 12592606 108 18409729556607165210 13782708 43 17773875479003394878 14251764 18 18333452040988588116 15021287 119 17530688718629447805 15131766 46 15939244735304011287 15183329 4 18408604756042976584 15230672 131 18334853866991244698 15348495 7 17845646071295835624 15439362 3 18120936101905993559 15927050 60 18409728461080100035 19377110 9 11167951242799301292 21033648 29 17417512719050765194 21223535 225 16128383623479013289 21267235 1 18410298037840075945 21781055 127 17843994522689090673 21859007 373 17897720968363188173 23516275 137 17970928669614246386 23522609 53 18044121041209178108 23559900 14 18198617920583536440 23569917 315 18260835929547030971 23569943 247 17024295337396858434 249057 3 18410573981083817964 3004659 81 18408325493517969444 335352 9 18411981360204225596 3383291 50 17989490740382500639 3552219 110 11603114807826022447 4073 2 18043252543144769448 4093350 32 16271656576947274934 4144715 1 18191025801541991904 44062 13 18341613775962987410 5080951 261 17131821123600302127 5085150 59 17775282789737187670 5104073 3 18200879607738549840 5265222 85 18266749159094106542 559249 180 18411135831298277386 59755656 215 18342743988306970486 59755656 520 18260263066702724455 6371380 46 18341887481143568656 7226269 152 18202284684266278657 999808 66 17822585987639903395 > 584.83 22.14 3.2 0.95 23.52 1.83 0.06 -1.06 -0.54 -5.35 0.12 0.58 0.34 -0.37 > 1286.43 > 315.7 > 2 5 10 $$$$