6875023 -OEChem-04162403173D 41 44 0 0 0 0 0 0 0999 V2000 8.6271 0.7688 -0.0825 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 1.6443 0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 -0.4339 -2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 -0.4633 0.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -0.1278 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -0.0202 -0.3518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -1.6366 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.4251 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 -1.6095 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 0.6844 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 0.7576 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -2.8511 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 -2.8132 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1967 1.8597 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -0.3384 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -4.0402 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 -4.0208 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 3.1916 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 3.8413 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0793 2.8570 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 0.3565 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 0.2075 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 0.5999 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 0.2491 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7552 0.7396 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 0.3888 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3059 0.6340 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 1.6984 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -2.8980 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -2.8248 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -4.9769 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -4.9439 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 3.6533 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -0.0405 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4357 4.8950 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1102 2.8555 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 0.3018 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 0.6839 2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 0.0585 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 0.9307 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 0.3068 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 M END > 6875023 > 0.8 > 1 4 10 9 11 8 7 6 3 2 5 > 40 1 -0.19 10 0.36 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.01 21 0.09 22 0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.06 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.37 6 -0.51 8 0.09 9 0.31 > 5 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 2 14 18 19 20 rings 6 21 23 24 25 26 27 rings 6 4 7 8 9 10 11 rings 6 7 9 12 13 16 17 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0068E78F00000001 > 71.1548 > 45.723 > 10290309 65 18045777892834501677 10319926 262 18340480175264069080 10411042 1 17977949313461590531 11049842 53 18045248005460529255 11135609 201 18057333791120295897 11315181 36 18041558152154207694 12107183 9 18118112585747055362 12166972 35 12535331407544603922 12390115 104 18341900654045194033 12616971 3 16732985340897642406 12788726 201 17900001583787675159 13540713 4 18200331930304549143 13540713 5 17751094706193159668 14844126 61 18262802994635183635 15183329 4 14333407840219424340 15230672 131 18337391531565602298 15326921 28 18118103797790864613 15778101 99 18410293605855761096 15927050 60 18339922615442733423 16120349 189 18190450559761623133 16990350 14 17690562979043741128 17844677 252 18338801251263194944 17980427 26 17836072387255736101 18603816 31 13623824860271442945 19304671 126 17413031989850816045 21033648 29 18266191547511045805 21304303 172 18337953519356146095 21424621 283 18198628735422074441 21756936 100 18413102853701066525 21814621 53 18201433701965454458 220451 1 17894625955796575706 23522609 53 17676787439268463628 23523787 8 15265912366267664349 4073 2 18410294722990648978 4144715 1 18339367478292402968 4938544 92 18410572911615394528 5265222 85 18197504141939299982 5364581 5 18125994116917894088 57634706 229 18128835070269872113 58260988 114 16081664386651395683 5969126 39 18129371769841927695 59755656 520 18336824204311635943 6009941 240 18343864416530979512 6086070 43 16486958601849919122 6327066 14 18263359201542671445 77188 2 17617940679148914471 9896288 288 18334581269585646683 9981440 41 18263932051574545241 > 521.69 19.24 4.38 1.11 40.63 2.24 0.14 -14.66 -3.6 -12.34 -0.73 1.28 -0.01 0.52 > 1166.429 > 277.5 > 2 5 10 $$$$