174867 -OEChem-05201305283D 44 46 0 1 0 0 0 0 0999 V2000 2.0890 1.6764 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -1.5228 -1.5958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 0.6146 -0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 3.9657 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 0.0286 1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -1.9931 -0.3407 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7183 -0.6660 -0.5103 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6196 -1.9707 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1989 0.5667 0.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1649 1.0464 -0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2192 -1.0862 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 0.4112 0.4980 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6022 -2.7043 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -1.0995 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -2.2039 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 2.5243 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -3.4068 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 2.8577 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.3768 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 3.4723 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 0.1319 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 -0.2659 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 -2.5853 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -0.4305 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 0.3988 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 0.8973 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 -1.1947 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -1.5160 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 0.9323 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 -3.7913 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -2.4427 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -2.6865 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 -3.4360 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -4.0677 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 -3.8249 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -1.5274 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 0.5957 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 -0.2222 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -0.9447 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 3.2344 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 4.5135 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -1.2210 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 0.5086 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6138 -0.3678 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 36 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 174867 > 0.6 > 3 4 5 7 2 6 1 > 23 1 -0.43 10 0.14 12 0.28 13 0.14 14 -0.28 15 -0.29 16 -0.12 18 0.71 19 0.14 2 -0.68 20 -0.3 21 0.66 22 0.06 3 -0.43 32 0.15 36 0.4 4 -0.57 40 0.15 41 0.15 5 -0.57 7 0.14 8 0.28 9 0.28 > 3 > 7 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 5 1 9 10 16 18 rings 5 6 7 13 14 15 rings 7 6 7 8 9 10 11 12 rings > 22 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0002AB1300000003 > 69.5058 > 35.595 > 10411042 1 18122060910079383299 104564 63 18123475981522556364 10616163 171 17834115247425144314 10967382 1 18410293618587532736 1100329 8 18337955700872036416 11680986 33 18267305519839624041 12011746 2 18410858720267075438 12553582 1 18410855425879433586 13134695 92 18335134237781025895 13140716 1 18266739267446833336 13583140 156 18186523232949501851 138480 1 18410009948592656336 14178342 30 17910103947498624801 14223421 5 17691686679958372162 14787075 74 18041009444143892290 14790565 3 18339379478036155368 14955137 171 18268174026636060570 16945 1 18410297969152273714 17492 54 18408326570599777630 193761 8 18050850210540436966 19591789 44 18193003839786249530 20028762 73 18130789010208006719 20510252 161 18126564510096455618 20671657 1 18339930440540109581 20739085 24 18052003344834670177 20905425 154 17476638681017723183 21421861 104 17468203241179436523 2334 1 18050851323158311340 23388829 49 18268150868309160693 23402539 116 18198331875597981886 23419403 2 17897419766638239756 23558518 356 17833275602572203239 23559900 14 17982471574843370500 238 59 17974810039848200389 2748010 2 18194690495102789538 34934 24 18410289225005112346 350125 39 18049170161015454082 484985 159 14570931780639808018 589210 1 18122907804578423383 5939293 188 18412549786103409187 6443956 14 18265894662286616269 7832392 63 18340767151867369906 81228 2 17471587524958195545 9709674 26 17332238698007937590 > 423.4 5.96 4.37 0.94 2.58 3.05 0.01 -1.72 -0.01 -1.25 -0.05 0.4 -0.38 -0.52 > 904.72 > 236.5 > 2 5 10 $$$$