70555838 -OEChem-04262400183D 44 46 0 0 0 0 0 0 0999 V2000 1.8974 -1.9229 -0.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 0.5878 -1.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 2.6777 0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -0.0614 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 1.7221 0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3038 -0.4398 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 0.3921 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 -0.5950 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 0.6187 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 -0.6811 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 -0.1590 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 0.3179 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 1.6925 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 -1.6820 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 -0.3462 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 -1.0696 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 0.6581 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 0.7540 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -0.3616 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 -1.1630 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 0.5644 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -1.5514 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 -0.3349 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0552 0.3678 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5279 0.0147 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 2.5915 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -2.6484 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -1.7304 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 1.4365 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1509 1.7001 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -1.4296 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 -0.1038 2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.2094 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 -1.8790 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6759 1.2309 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6874 -2.4007 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -0.2356 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7810 -1.1139 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9394 1.4313 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7191 0.2060 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 -2.6021 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1078 0.6295 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9176 0.1815 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6953 -1.0377 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 41 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 6 38 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 18 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 14 22 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 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 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 70555838 > 0.8 > 1 4 29 16 14 23 17 20 26 6 19 28 13 27 25 24 3 21 10 7 9 8 18 12 11 15 22 2 5 > 35 1 -0.53 10 0.05 11 0.12 12 0.62 13 0.62 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.37 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.48 41 0.45 5 -0.55 6 -0.87 7 0.03 8 0.03 9 0.12 > 5 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 6 11 15 16 17 20 21 rings 6 5 7 8 9 10 13 rings 6 8 9 14 18 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 043498BE00000001 > 100.8023 > 45.696 > 10 15 18337945788678647192 10411042 1 18126850392443270198 106641 1 14548728513041860818 10670039 82 17240476963038506901 11315181 36 18334020505859502129 11545043 162 17676497197772391043 11719270 70 18273213084342395358 11796584 16 17385730222626212922 12166972 35 17632574967690842552 12236239 1 17132398311026988640 12516196 113 18342458132057461720 12741549 16 18187355524961350780 13402501 40 18333452040572019095 13533116 47 17346602937442195854 13685833 64 18409732850208608850 13914758 101 18202005391860804961 14170010 4 18413105078388942392 14251764 18 18202568371567741305 14251764 46 18130786758858159014 15183329 4 18260546693521029553 15419008 47 17968088721078932429 200 152 17988925556713191264 21267235 1 18272655598578553694 21792934 111 18412252940483654160 221357 26 18408319973683309757 2215653 11 18334013891071802435 22224240 67 17775280569660724374 23402539 116 17022902358911520110 23536379 177 18272933808699526809 23559900 14 18261672674948211841 23569917 315 16415487051435494431 23622692 88 17918277566957995420 26918003 58 18341618134906289771 3004659 81 16732989734380186726 3009799 131 18334574638060292425 335352 9 18413390943154409414 3411729 13 16879361223902487020 347723 3 14273456985351111262 3633792 109 18272370824724068091 4073 2 18114185292893784923 4098825 35 18272087155019381097 4325135 7 17775846813595202823 465052 167 18413395324300768798 5104073 3 18199746947922461472 5283156 175 17418094308951000543 5385378 56 16950839194896965851 59682541 35 12031777085573474959 59755656 215 17822007588794742651 59755656 520 12829493670978120569 > 481.94 18.79 1.63 1.14 20.81 0.37 -0.23 -2.7 3.45 -1.88 -0.08 0.6 -0.2 1.41 > 1044.283 > 262.4 > 2 5 10 $$$$