11728600 -OEChem-04252405563D 48 51 0 1 0 0 0 0 0999 V2000 0.9305 1.8295 -1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 1.2213 -0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 -0.7826 0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -2.7207 0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 0.2392 -0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 -1.3180 0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 -2.7017 -0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 3.4754 1.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 1.9192 -0.7793 N 0 0 2 0 0 0 0 0 0 0 0 0 5.3810 -1.4249 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 2.0267 1.0801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4160 2.9860 1.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7163 1.2238 -0.2039 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5577 3.0879 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -0.2675 -0.0869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2580 -0.3843 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 0.7377 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -0.9804 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -1.5744 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 0.6618 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 0.5707 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 -1.6398 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 -0.5223 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 -0.5947 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -1.7227 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -3.6034 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5308 0.2584 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 1.5685 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 3.1497 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 3.7792 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 3.9984 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 3.1734 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 -0.8005 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -0.5726 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 -2.0492 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 1.5396 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 1.0324 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 -0.5063 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 0.7335 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -2.5728 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -4.4177 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 -3.0861 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -4.0291 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 -2.0181 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -0.6005 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9235 0.5918 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8459 0.9654 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9159 -0.7341 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 25 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 11728600 > 0.8 > 6 5 9 8 2 7 3 1 4 > 34 1 -0.26 10 -0.8 11 -0.04 12 -0.04 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.28 19 0.08 2 -0.56 20 -0.15 21 0.28 22 -0.15 23 0.09 24 0.63 25 0.78 26 0.28 27 0.28 28 0.1 29 0.1 3 -0.43 30 0.36 36 0.15 4 -0.36 40 0.15 44 0.37 45 0.37 5 -0.43 6 -0.57 7 -0.57 8 -0.68 9 -0.49 > 7.8 > 10 1 10 donor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 1 9 13 15 16 17 rings 6 16 17 19 20 22 23 rings 7 1 8 9 11 12 13 14 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 00B2F6D800000006 > 124.099 > 51.346 > 10693767 8 18200861899694650127 10967382 1 18337673117377220330 1100329 8 18410288142225324803 11680986 33 18191586556687581283 12011746 2 18335136458279481551 12403259 226 18337387240644600149 12507560 14 18272652354691302275 12553582 1 18341606036463503742 12788726 201 18269573675416462164 13134695 92 18343295998588785861 13140716 1 18270120085155953728 14347329 18 16734648803396455653 14790565 3 18409737222496261941 14866123 147 17692255136112491483 14955137 171 18412272726707169547 15196674 1 18260831531499616375 15230672 131 17618216652748195464 15420108 30 17767944782661706448 15927050 60 18053097616824105150 16752209 62 18263930947203421172 16945 1 18048592921695159472 17349148 13 17703519873847925571 17980427 26 17841981480097159012 18186145 218 18199192965676052745 18681886 176 18271794749045207043 19591789 44 18409166606358201827 20028762 73 18130500942282338967 20510252 161 18196932180643026394 20642791 105 17972305227537418980 20739085 24 18262256459867243713 20832881 197 18412827975836489305 20905425 154 17980197483183515286 21029758 11 18411979130978808339 21267235 1 18334021566115323274 21279426 13 18336541608770811589 22182313 1 18115845499738594389 23419403 2 18193810752820756436 23557571 272 18270686338571857918 23559900 14 18113615712037995549 2748010 2 18189034504184129037 283562 15 18194402186944049970 3004659 81 18040718052324740550 3178227 256 18336274483248266475 335352 9 18335699421645091927 34934 24 18266459991582938484 350125 39 18334294245099167157 463206 1 18341890796658374534 495365 180 18059005228496936081 5104073 3 18335421318396894811 5265222 85 17469895845126856364 6443956 14 18340486673259437183 7364860 26 18268428104432640832 7832392 63 18123188175679791866 9981440 41 17477750747077466817 > 499.62 9.25 3.78 1.12 10.44 0.56 0.15 -3.8 1.5 -2.37 -0.72 -0.46 0.4 0.54 > 1083.759 > 270.5 > 2 5 10 $$$$