69816285 -OEChem-05062417403D 38 40 0 0 0 0 0 0 0999 V2000 2.6839 1.8846 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 1.0734 -0.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 0.0734 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -0.6289 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 0.5500 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 0.2130 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -0.1339 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -0.9352 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -0.0630 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 -1.4607 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9702 0.8753 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 1.3517 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 0.8368 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 -1.3922 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 0.8032 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8626 -1.1275 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -0.3514 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0516 0.0378 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 0.4011 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -1.7134 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9367 0.4822 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 -0.7763 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 0.9319 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 -0.6806 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 -1.8378 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4671 -2.3757 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1354 1.7812 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 2.2733 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -2.1298 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 1.7875 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7059 -1.7787 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -1.2608 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0419 0.2946 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 -0.7824 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 1.3158 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -2.6930 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7014 1.2120 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7269 -1.0262 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 9 1 0 0 0 0 2 12 2 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 3 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 69816285 > 0.8 > 1 4 6 20 11 3 17 5 18 13 12 19 2 10 14 7 16 9 8 15 > 34 1 -0.57 10 -0.15 11 -0.15 12 0.16 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.04 2 -0.62 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.54 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 6 0.2 7 -0.14 8 -0.15 9 0.34 > 5 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 2 4 5 8 9 12 rings 6 4 5 10 11 16 18 rings 6 7 14 15 20 21 22 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 04294FDD00000001 > 58.4919 > 30.474 > 10299344 5 15123792894536753732 10638233 991 15791735208482529655 106641 1 13973957698343577218 10968037 39 17531242868843348763 11315181 36 18408605877441053401 11524674 6 17132113576508354511 11719270 70 11815901167125199804 12166972 35 17489586783502517360 12236239 1 16515678935945484393 125118 31 10809336724532809686 12516196 113 18413669123785942592 12616971 3 14836116684745682793 13533116 47 16988559122197950050 13668630 136 17846780714986310086 13685833 64 17703792514013475010 13914758 101 16702024137052211553 14528608 73 17385724695066203072 14933364 13 18260828211257723073 15183329 4 18334858286174384584 15348495 7 10159681504937930422 15352257 5 17989205970933778607 155225 6 10810788127928487718 15575132 122 15792003446776384767 1577012 14 17022896827130701841 17093844 174 10375875178421592135 18927931 339 18113898291312249579 21150785 3 17458065979761882750 21267235 1 18041281063151346683 21315759 40 16988560247495322413 21365058 113 18342458170454607745 21792934 111 11312057652221051387 220451 1 17603298242177456819 22061861 79 18202562869651071702 221357 26 18409445886696691424 2215653 11 18343301466171454018 22224240 67 10809343343203831617 2297311 6 18408040710989082089 2303208 19 18343864437251571947 23081809 10 16732974302204184481 23522609 53 17241337841186983652 23559900 14 18262231222475817265 28498 318 17560803212817108969 29717793 49 18413389843521539880 300161 21 11025795401270895161 3004659 81 18259701220371431392 335352 9 17967805060690925941 34797466 226 18336267920511681988 351380 3 16343703218907956194 4073 2 16226049993983213315 4340502 62 9943809989084438808 437815 12 18413108372597469801 445580 37 18040996203260807221 46194498 28 18408040732648853668 465052 167 17132119027090306156 559249 180 14045740431190096089 59755656 215 18409165493603333419 636775 8 17458917045656317819 6438161 24 18336821993300881546 > 436.92 23.4 1.47 1.17 5.5 0.1 0.06 4.8 8.14 0.26 0.2 0.94 0.04 1.82 > 950.397 > 236.2 > 2 5 10 $$$$