59213461 -OEChem-04232414313D 38 40 0 0 0 0 0 0 0999 V2000 3.0147 1.6358 0.9432 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -0.4304 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 2.5800 -0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 1.0528 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -1.3116 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 0.2119 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.2420 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -1.0872 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 0.4347 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -0.2296 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 -2.1443 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 -0.6401 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -0.4781 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 -1.9309 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 3.3754 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 3.1600 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 0.4771 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -1.6781 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 0.2323 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -1.9229 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.9677 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 -1.5811 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 1.4344 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -3.1640 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -2.8175 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 2.7986 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 3.7175 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 4.2578 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 3.0271 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 2.6888 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 4.2353 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -2.4388 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 0.9763 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 -2.8561 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4052 -1.1579 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9576 -1.2292 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7677 -2.0959 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 -2.2523 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 59213461 > 0.6 > 1 9 12 6 8 2 10 4 11 5 3 7 > 27 1 -0.19 10 0.62 11 -0.15 12 0.08 14 -0.15 15 0.37 16 0.37 17 0.19 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.15 24 0.15 25 0.15 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.62 5 -0.62 7 0.41 8 0.31 9 -0.15 > 3 > 6 1 2 acceptor 3 3 4 7 cation 3 4 5 10 cation 6 13 17 18 19 20 21 rings 6 4 5 6 7 8 10 rings 6 6 8 9 11 12 14 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0387869500000001 > 97.1827 > 30.619 > 10 15 18341599465949265160 10319926 262 18195226855747625714 10366900 7 18335148583325527882 11646440 116 18410585011044890995 12236239 1 17240481403449147242 12403259 226 18340201899927262664 12516196 113 18341332283716775763 12623949 98 17846233136710734222 12788726 201 18260824860877134826 13140716 1 18337960102654521227 13583140 156 14764060104451963555 138480 1 15168830660021246632 13862211 1 18409164428894607587 14022347 108 18040996275583953523 14170010 4 18340203120246471091 14955137 171 18338245976442796475 15131766 46 15265907036038156874 15196674 1 18411700967400621371 15885798 251 18335421291872729107 15961568 22 18187366597328803556 17357779 13 18337938048234969757 17492 89 18194118521682516618 17980427 23 17418107524702819833 1813 80 17676487267544407772 19141452 34 18201720699632193447 200 152 17775846813178821907 20510252 161 18340484465430053864 21029758 11 18412541042172434729 21236236 1 18341895130707013521 21267235 1 18410019844292531179 21279426 13 18266457607786567983 21285901 2 18341057336789798695 221357 26 18343305834390746310 22182937 141 17984143664886085680 2297311 6 18340215119804932030 23175994 123 18259988210423363983 23402539 116 18342452639021286559 23557571 272 18411704261798793270 23558518 356 18119259367246365626 23559900 14 18411695491913528336 23845131 108 17475527075406198601 283562 15 18335984156042927299 2871803 45 18335419050121775458 3004659 81 18113338634897052910 3178227 256 18261971742844534723 335352 9 18409449207249418631 34934 24 18339636862229715634 350125 39 18411984655019102228 4214541 1 18339080363933786246 4340502 62 15051740806473008567 5104073 3 18199742545533614274 5283173 99 18189043231816417021 59755656 215 18335419028510009991 68521 5 18334012766001387157 7364860 26 17907579477823500585 81228 2 18262249832257737905 9709674 26 18270965622798879598 > 424.66 10.51 3.14 0.84 1.5 2.78 -0.12 -6.68 0.62 -1.86 -0.27 0.08 0.51 0.91 > 934.022 > 231.9 > 2 5 10 $$$$