54686435 -OEChem-04252403053D 47 50 0 0 0 0 0 0 0999 V2000 -0.1285 -1.3994 -0.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 2.8810 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 2.1747 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5742 -1.6402 0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 0.9946 0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 1.2231 -1.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 -0.4220 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 1.7904 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 1.0755 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 -0.2510 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -1.0491 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -1.1934 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 1.6535 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 0.8106 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -0.5302 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 -2.4402 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 -2.5896 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -3.2069 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 1.4808 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 1.7657 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 0.8610 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -0.3008 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 1.1822 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 -1.1411 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 0.3419 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -0.8197 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2142 -1.2513 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 2.0351 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 2.7396 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4359 0.9021 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5933 1.6974 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -0.8082 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 -0.0809 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7444 -2.9326 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -3.2240 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -4.2862 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 0.6298 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -0.8877 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 1.9053 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 2.7584 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -0.5616 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 2.0833 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 -2.0449 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7390 0.6510 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9624 -2.0168 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7513 -0.3035 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 -1.2312 2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 38 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 37 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 54686435 > 0.8 > 1 19 21 15 23 2 11 5 6 24 20 14 3 22 25 9 17 18 10 16 12 8 13 4 7 > 35 1 -0.53 10 0.14 11 -0.14 12 0.03 13 0.62 14 0.03 15 0.05 16 -0.15 17 -0.15 18 -0.15 19 0.62 2 -0.57 20 0.44 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.37 38 0.45 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.48 6 -0.73 7 0.12 8 0.3 > 5.6 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 21 22 23 24 25 26 rings 6 5 7 12 13 14 15 rings 6 5 7 8 9 10 11 rings 6 7 11 12 16 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 034272E300000001 > 78.8469 > 45.745 > 11135609 12 17968666029038776179 11578080 2 17058070363122717194 11963148 33 18261384589827649794 12107183 9 17911810076697999489 12166972 35 18114465583261362188 12236239 1 17632576041432438505 12422481 6 16844727500188761062 12596602 18 16917064512014472987 12633257 1 17060340756250363047 12730499 353 18411417324293594810 12788726 201 17131839728765456641 13073987 5 18342176639716402161 13103583 49 17346880066122577175 13402501 40 18260831522830775195 13782708 43 17749667394261542610 14341114 176 18342741810452485655 14556957 393 13551467043439584063 146900 427 17846208986541521216 14790565 3 17978230792421804852 14849402 71 17986668375707366336 15064981 113 13623514745888306347 15064986 96 17846228705211176567 15196674 1 18339918229789610893 15510800 12 17387424643729362835 15537594 2 18130782386850484143 15799311 1 18337969964147384983 16110190 28 18272933830317262487 17492 89 18125437515036704150 17844677 252 18341050701001860029 18608769 82 18408886261269204430 19377110 9 18060700580557689936 20028762 73 18201994409107833102 21033650 10 16155682203531271372 21197605 99 18339363075487330850 21267235 1 18342741776588827358 21521721 280 18200310069369093384 21623969 137 18408605872259745771 221490 88 18337386028846495084 22149856 69 18410867546477772457 22393880 68 17824251605726527109 23424784 1240 18337958891595660383 23559900 14 18336814339136403381 314194 84 18272640247246989015 3178227 256 18340207496254059280 33382 64 18411983563448419929 3737641 26 18342176605219351342 4073 2 18260267426141957297 4093350 32 16845859001540052556 4340502 62 18272079527188787072 46194498 28 17822008739740743420 484989 97 18335708183400039514 5104073 3 18341607053911882392 5758199 1 18129660928240888944 6086070 43 16773212034757697105 6431902 208 18410571786719266687 > 522.21 16.63 2.94 1.11 16.06 0.7 0.01 6.61 4.76 -2.72 0.02 1.94 -0.01 1.34 > 1147.83 > 279.8 > 2 5 10 $$$$