648776 -OEChem-04252407073D 53 57 0 1 0 0 0 0 0999 V2000 6.7436 -2.1223 0.8663 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 2.2459 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 1.0086 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 -1.1827 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.9550 -1.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -2.0428 -0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -2.5118 -1.5939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 1.0015 -1.2934 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0085 1.9852 0.7718 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1988 1.0523 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 0.3956 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 1.4950 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 2.5056 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 3.1626 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -0.2855 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 0.1918 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -1.1509 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -0.4557 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3458 -1.2169 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 0.9030 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -0.6777 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 0.2830 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5055 -0.3572 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 1.0582 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -1.4600 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -0.4991 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 -1.3706 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 0.4960 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 2.2597 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 0.4927 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 -0.6795 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 0.6646 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 2.3106 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 2.8117 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 2.8083 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 3.8258 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 3.7727 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -0.1606 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -0.8154 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 2.6308 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -0.2979 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3886 -1.2758 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 -2.2432 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 0.9046 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 1.7225 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 -0.7600 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 0.9622 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4026 -0.4819 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 -0.6226 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5451 1.7581 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9430 1.4194 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -2.1362 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6502 -0.4270 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 40 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 M END > 648776 > 0.8 > 3 39 16 36 26 33 47 34 6 29 35 38 24 46 19 37 27 15 45 4 42 14 48 41 25 17 43 5 31 28 13 22 23 40 12 7 11 44 30 20 2 1 9 32 21 18 8 10 > 23 1 -0.19 10 0.42 15 0.45 16 -0.14 17 0.01 18 0.26 2 -0.68 21 -0.15 22 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.81 4 0.31 40 0.4 46 0.15 47 0.15 5 -0.34 52 0.15 53 0.15 6 -0.42 8 0.27 9 0.27 > 6.2 > 8 1 2 acceptor 1 2 donor 1 3 cation 3 4 5 17 cation 5 18 19 20 23 24 rings 5 4 5 6 7 17 rings 6 16 21 22 25 26 27 rings 8 3 8 9 10 11 12 13 14 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0009E64800000003 > 67.4262 > 40.6 > 10670039 82 8214152875868758834 10764073 3 17774444875708151724 10906281 52 17825392040542034968 11135609 12 18341611457229319302 11135926 11 18044091491844250508 11456790 92 18130523993929875611 12035758 1 18202285784215385585 12107183 9 18342179960074034793 12422481 6 18341900653871354639 12553582 1 18113886170223385586 12633046 712 17387424643190992703 12633257 1 17846219989772947224 12760667 363 18334572413183116426 12788726 201 18337124384119431304 13004483 165 18410014334039381660 13583140 156 16271354335450019355 14251758 9 18410573981357721807 14251764 30 17312823801147804163 14347424 109 18343862225660133776 14420673 8 18335425651455043139 14466204 15 18341901762395092145 14528608 73 8862948264242150531 14675019 173 17530686481310540357 14705955 166 16988279755638914186 14767858 380 8718538385928408523 14955137 171 18335707169454656241 15042514 8 18190741942679148468 15142383 8 17894624838361617989 15475509 84 17989211430022114488 15537594 2 18334574629502623658 15849732 13 18413388731330608603 15885798 251 18409168818097664660 16120349 21 18266745671211280136 17349148 13 17059794298644603161 173720 79 10951767422424524228 17492 89 18051130586496507027 17818456 19 18201168710472130881 17980427 23 16988275486621093677 1813 80 18040998466196758900 19141452 34 18201997746133261143 19784866 140 16660359272876951041 1979834 28 17845947259624464870 20567600 234 15195564619482541123 20775530 9 17971456417894545490 20832881 197 18261115179197003377 21033648 29 14979689817889033459 21365058 113 16588032333313927525 21403212 168 18272369729533800843 21774942 28 16414088370304420873 21859007 373 18340198580155517369 221357 26 13334736834267531446 22950370 63 17894635876311218729 23559900 14 16915968290263243180 2838139 119 9727642730388190402 3004659 81 18335150795159500996 3027735 51 18041833987833896082 345986 75 18261941960401451289 3472631 163 10879695608103437186 351380 3 18113617872280224506 4098825 35 16081089260249282022 4258327 124 12678594526018111466 4340502 62 15339122329340608885 4409770 3 18191012414234607213 46194498 28 14129065811684045522 463206 1 18334007328789757154 465052 167 18333741216736282410 5104073 3 18059019526569769411 5207 217 9799683801391141857 5385378 56 18057902251389864459 56633871 153 18342455915591197214 7226269 152 17489873722025391713 7970288 3 18040716969962009690 8509985 295 18272661185603122201 > 517.6 14.3 2.73 1.48 1.35 0.91 0.14 -8.71 -6.18 -0.11 0.83 -0.28 -0.12 -0.88 > 1125.904 > 285.1 > 2 5 10 $$$$