6538527 -OEChem-05062412073D 43 45 0 0 0 0 0 0 0999 V2000 5.4464 -0.6175 -0.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -1.5248 0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 2.8127 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 1.6877 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 0.6123 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 2.2176 -0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 0.2873 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -0.0284 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 -1.3225 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -0.4120 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 -1.0104 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 -0.7521 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 -0.3339 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -0.9683 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 1.2790 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 1.9385 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 0.9669 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -0.8902 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 1.3496 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.3849 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -0.3108 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 -2.7220 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8741 -0.6440 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -1.2517 -2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 0.0219 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -1.7850 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -1.9950 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 2.2825 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6990 1.7440 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 -0.1921 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 3.1741 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5637 -2.7488 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 -3.3799 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4509 -3.1459 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2296 -1.0139 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0784 -1.3914 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4682 0.2440 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 -1.4903 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -2.1270 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 -0.4224 -2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 -0.8181 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 0.8925 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 0.2543 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 31 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 24 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 6538527 > 0.6 > 1 2 8 4 3 6 9 7 10 5 > 31 1 -0.28 10 0.62 11 -0.15 12 -0.05 13 -0.14 14 -0.1 15 -0.15 16 0.69 17 -0.15 18 -0.04 19 0.62 2 -0.57 20 -0.15 21 -0.04 22 0.14 23 0.14 24 0.18 25 0.18 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 -0.14 > 2.4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 12 18 20 21 rings 6 5 6 8 10 16 19 rings 6 7 9 11 13 15 17 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0063C51F00000001 > 84.8819 > 40.598 > 10 15 17988632026702290994 10090160 65 17095242484303711986 10906281 52 18263099798091145178 12166972 35 17167861950917152612 12236239 1 17313104112325189592 12516196 113 18131632283252511225 12596602 18 14764343855771897519 12788726 201 18115301168747853001 12838862 33 18337090308206970907 13140716 1 18261675999083860250 13288520 33 18409165511252135769 13533116 47 15769781208735757942 13583140 156 16056593248856635859 13685833 64 18334298686569760691 13782708 43 17987803999873438302 13862211 1 18260828193877361587 14294032 229 17533779295534151341 14341114 176 16702304542270692496 15183329 4 18408327691739248511 15196674 1 18337110167761435089 15537594 2 18260268530054307627 16087824 20 18190456066574672477 17349148 13 17603307025137630762 17492 89 17976821210135947523 17857418 61 18334010601205910131 1813 80 18041286499514645341 19141452 34 18060416945613674223 19319366 153 17385437722300064338 20028762 73 18342736355765775623 20374829 77 18407758149111059567 20612939 158 18040721410936600581 21033648 29 16916769743908110459 21033650 10 17899722080195256740 21267235 1 18408611374962067595 21623969 137 16988847168105858622 21641784 216 17386581158241384845 22224240 67 17561071537005152282 23198884 109 14634867531728365093 23402539 116 18335696139556763455 23522609 53 18117306729059362365 23557571 272 18272653398574226424 23559900 14 18343012329157846857 23569943 247 17981618069403016522 239999 70 18131355194228817478 249057 3 18409164425290048277 25147074 1 18261407640690092076 3004659 81 18260837011709003500 314173 85 18412270523314528361 335352 9 18408882950250008327 3383291 50 18338801221484170299 3411729 13 18194958763752196784 34797466 226 17203334437870713832 350125 39 18408884031601344816 397830 11 16915643985809567594 4325135 7 18335704962268967780 4340502 62 16272209695593662542 5104073 3 18269561696921316833 542803 24 13326851132519827002 59755656 215 18409728431183471423 67856867 119 18339358694430635505 7237137 82 17895193260256544181 7495541 125 17095817597619930096 9709674 26 18191590972251551971 > 481.05 15.74 2.17 1.1 0.93 0.58 -0.36 -5.66 2.44 -2.06 -0.58 1.7 -0.3 0.36 > 1056.083 > 259.9 > 2 5 10 $$$$