64542879 -OEChem-04242411213D 37 38 0 1 0 0 0 0 0999 V2000 1.8880 -2.5480 0.6452 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 3.5256 -0.6053 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 3.1780 0.9284 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 1.4572 0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 -0.8779 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 1.1817 -1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -0.0152 0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 0.5642 0.2199 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2520 -0.4337 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 1.7128 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -1.0458 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -0.9987 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -1.7721 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 0.2181 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 -2.1704 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 0.2631 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 0.2909 -2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -0.9086 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -2.1254 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 2.6239 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0757 -2.1199 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 0.0794 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 2.3075 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 2.3837 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 1.3118 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 2.0519 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3307 -2.3177 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 1.1151 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -3.1437 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 0.7647 -3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 0.0757 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -0.6526 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 -3.0729 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 2.4654 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1479 -1.9095 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9457 -2.8199 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 -2.5511 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 33 1 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 M END > 64542879 > 0.8 > 1 28 11 39 18 30 7 41 38 9 49 45 47 8 42 35 20 5 14 26 37 44 4 19 51 22 17 6 33 25 48 23 40 21 36 29 31 34 15 12 46 27 24 43 50 10 32 3 16 2 13 > 25 1 -0.08 11 0.33 12 0.05 13 -0.11 14 -0.15 15 -0.15 16 0.08 17 0.27 18 0.08 19 -0.15 2 -0.34 20 0.96 21 0.28 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.34 33 0.15 4 -0.36 5 -0.36 6 -0.9 7 -0.57 8 0.45 9 0.05 > 6 > 7 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 5 1 7 9 11 13 rings 6 12 14 15 16 18 19 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03D8D89F00000001 > 58.4913 > 35.526 > 10366900 7 18334861666213588834 10498660 4 18411696573802402696 10608611 8 18340762654962524370 10670039 82 18334868225182583364 10871710 139 18334022695907967821 12107183 9 17758385276108638978 12173636 292 18411410687783386079 12390115 104 18129677292102976185 12403260 363 18261382309305101378 12788726 201 18335132107630559627 13140716 1 17903069272283130618 14787075 74 18042121127983428171 14790565 3 17982734078675039537 15196674 1 18410851045018189995 15442244 35 18193269694294439762 15961568 22 18123466352787127892 17492 89 18338511928780705307 17834072 32 18122623860143340593 18186145 218 17988650705203785714 19427546 62 17617657653921300329 20510252 161 18342453721221046547 21029758 27 18339361993677389443 21049683 271 17972320883347029255 21267235 1 18410858754722324418 21641784 216 18260553333356256085 21652331 79 18340482365212054146 22122407 14 15430039889564204444 221357 26 18201443605605831988 22393880 68 18342178830656047204 22907989 373 18339629050279913909 2297311 6 18270975638245687551 23352939 185 18130789027117726769 23366157 5 18044377119353255066 23402539 116 18272078440367272367 235170 7 17489316303984579316 23557571 272 18272098209494665140 23558518 356 18190459355527512883 23559900 14 17984414131898734406 312423 11 18187644657268111946 350125 39 18338232661506231930 352729 6 17911230625237276131 46194498 28 17774452689139665972 474 4 17603870039711071574 5104073 3 18409163286058625035 5281201 14 17774733030081258804 532947 4 17764861790527862313 53777708 50 18264768761810158907 633830 44 14549011100299277490 68521 5 18411417341193960607 7097593 13 17684352976130022954 7164475 11 18411693253724176030 9709674 26 18339924818296674042 > 399.77 10.39 3.43 1.06 3.32 2.48 -0.37 0.88 -2.69 -3.07 0.36 1.61 0.24 -0.6 > 829.754 > 232.3 > 2 5 10 $$$$