214351 -OEChem-04182422573D 44 47 0 1 0 0 0 0 0999 V2000 1.5780 0.8464 0.8393 S 0 0 1 0 0 0 0 0 0 0 0 0 1.6613 2.3210 0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 -1.2113 0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 1.0907 0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 -0.0599 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 -0.7891 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 1.2883 -1.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 0.3929 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -0.7765 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 0.3441 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -0.2862 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 0.6756 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -0.0083 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 0.2141 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -1.7319 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 -1.4693 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 -0.6534 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 -0.3995 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8738 -0.9149 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5226 1.0556 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1586 -1.8239 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 0.6974 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1059 -0.3387 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8837 0.9078 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 1.5031 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3247 -0.8740 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.9962 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 0.3901 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -1.0731 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 1.6094 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -2.6539 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6944 -2.2396 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 -1.8667 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9896 1.8833 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 -2.3330 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -1.5173 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 -2.5653 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5821 0.9742 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0596 -0.7701 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6334 1.6205 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 2.3713 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6846 -0.9321 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8794 -1.6245 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5354 0.0973 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 14 2 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 214351 > 0.8 > 2 29 26 6 34 43 45 14 30 38 37 49 50 31 51 9 17 47 1 7 18 11 24 13 33 4 20 12 52 25 44 19 53 3 36 39 27 10 5 40 54 16 32 46 48 41 23 21 42 8 28 15 22 35 > 36 1 0.3 10 0.2 11 -0.02 12 -0.15 13 0.34 14 0.17 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 -0.3 2 -0.5 20 -0.3 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.28 27 0.27 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 5 0.33 6 -0.57 7 -0.62 8 -0.15 9 0.23 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 7 acceptor 3 4 6 10 cation 5 4 6 8 9 10 rings 5 5 19 20 23 24 rings 6 7 14 17 18 22 25 rings 6 8 9 11 12 15 16 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0003454F00000002 > 72.4169 > 50.854 > 10050765 1 11603983525206938287 10299344 5 18408604764522128191 10319688 140 16154535481248256858 106641 1 12607398910277765893 10670039 82 18341046338349458297 11135609 127 18189617318831436308 11315181 36 16917071083836616891 11408170 108 17532078416604257874 11524674 6 16343702153903910359 11719270 70 17846501417916949102 12236239 1 18334859432619539447 12516196 113 16200434671538154496 12838862 33 17703495628045357359 13533116 47 18334572408898841842 14251752 14 18408603656183299557 14251764 18 18412545414158978805 14251764 46 16128655249868625842 14933364 13 17676207978911739885 15119646 104 18410292480426948258 15183329 4 18202289104330782337 15419008 47 15626221291179806131 15439362 3 17973728266541949100 15849732 13 15554446301700592541 18006028 8 16845574218884837641 19309040 13 16591148460910093846 19841028 212 18263077726513707426 20157964 124 17967254200342546126 21095086 128 17240483624522109747 21150785 3 18335139808728115973 21267235 1 18130227164482179043 21792934 111 18271798021773188184 22224240 67 14476957887596944596 23522609 53 18196681594840058889 23536379 177 18113900463531440589 23559900 14 17845928662526667649 3004659 81 18202284731484557752 3009799 131 16415761920883929395 335352 9 18273493494783758373 3383291 50 16988845016791648999 3411729 13 17344614058858219296 34797466 226 14129064698965541650 350125 39 18342457024330634177 397830 11 15122925439960890855 4073 2 17822579420466492218 4098825 35 17894627024315271029 4325135 7 18409730651517740742 4339292 15 16844999235440895079 5283156 175 18410573972910186082 559249 180 18130785694381821487 5758199 1 7853574617096967373 59755656 215 17418380177362828783 59755656 520 17749105621619855371 > 507.25 25.15 1.63 0.97 4.92 0.04 0.08 -1.75 0.54 -0.71 -0.01 -0.86 0.11 -2.12 > 1105.88 > 279.5 > 2 5 10 $$$$