70519475 -OEChem-04232404073D 51 54 0 1 0 0 0 0 0999 V2000 -0.7610 -2.6544 0.6451 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -2.2606 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 -1.2981 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 0.7579 -1.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -0.0759 1.1559 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.2746 0.5234 2.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 1.5575 0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 1.1155 0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2672 1.1969 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -0.7080 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 -0.7877 2.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -0.3302 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.4969 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 0.7307 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 0.5151 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 -1.6333 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -0.8194 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.8825 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 0.9081 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -0.4799 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -1.1163 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 2.9297 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 1.2538 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 0.0333 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3726 0.3425 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4288 -1.0456 -2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -0.6343 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 3.4619 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0846 -0.0968 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 2.1631 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 1.9712 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 1.5121 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.1195 3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -1.7207 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0078 -1.5117 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -1.1593 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 0.4581 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 1.7293 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -2.9071 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2891 1.6672 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -0.8362 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 3.0081 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 3.5795 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 2.1325 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3681 0.6623 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9118 -1.8072 -2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1848 -1.0751 -3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 3.4564 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 2.8940 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 4.4979 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 -1.4230 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 21 2 0 0 0 0 3 29 1 0 0 0 0 3 51 1 0 0 0 0 4 29 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 37 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 39 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 70519475 > 0.8 > 4 17 5 20 18 22 31 25 15 27 3 16 30 2 14 28 21 19 24 6 26 9 12 11 29 10 23 13 1 7 8 > 38 1 -0.19 10 0.37 11 0.27 12 0.1 13 -0.14 14 -0.15 15 0.1 16 0.19 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.47 22 0.37 23 -0.05 24 0.03 25 -0.15 26 -0.15 27 -0.15 29 0.71 3 -0.65 37 0.36 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 51 0.5 6 -0.9 7 -0.57 8 0.41 9 0.37 > 5.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 cation 3 3 4 29 anion 6 12 14 15 16 17 18 rings 6 13 19 20 25 26 27 rings 6 5 6 8 9 10 11 rings 6 7 15 17 21 23 24 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 04340AB300000004 > 97.1043 > 60.986 > 105312 117 16950279598986253379 10554248 39 18187368706094182422 10693767 8 18129938971570671302 11513181 2 17771639953231933030 12011746 2 18186519895327019196 12166972 35 17703787041750782944 12236239 1 17489587857217732888 12403259 415 17749393710592708385 12596602 18 16558747919139779120 12616971 3 17775018911372792145 12838862 33 18410290351204571732 12969540 114 18040992943037620979 13583140 156 17386001818871901851 14068700 675 17988922245805745992 14251757 5 17417519341505688263 14289585 56 18336253557687585373 14294032 229 16772404924777467553 14347329 18 16515952679997517069 15003188 100 18260260893528400773 15183329 4 18131069329468288078 17349148 13 17988932166936924330 18681886 176 17560788953288419890 20028762 73 17703785908348759566 20775438 99 17339525574240701175 21033648 144 18267870656126947936 21033648 29 17604144938544238968 21054139 6 17489584558746322462 21223535 225 18189039907807583861 21521239 73 18131060567281193478 21709351 56 18335990864459999203 21792961 116 17968383352025123454 221357 26 18337101289589651325 22393880 68 18187357774964473011 22440779 20 11811442802024286353 23559900 14 18260552255029541368 23569914 2 16447256494953696628 23569943 247 17200249040940502006 23576562 1 18189057667042886476 24771293 8 18059855082941373096 25223398 141 17749677406136634859 3004659 81 17774709927188371303 3882209 13 17103381988881400130 4015057 19 18339646736475411993 439807 62 17774148137414567543 465052 167 12823295685388235364 484989 97 18265899240600609867 508706 21 17894629210765348245 5326457 24 17418095356338011262 6009941 240 16877950438703448298 6086070 43 18041270058411250786 7808743 9 15502090843767333991 9849439 229 14781486204770089711 > 556.98 15.62 2.43 2.05 3.16 1.18 0.07 -0.29 -9.75 2.46 -0.05 -4.37 -0.46 -0.33 > 1215.954 > 301.8 > 2 5 10 $$$$