54676228 -OEChem-05102423453D 36 38 0 1 0 0 0 0 0999 V2000 1.7063 -1.7201 0.2766 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -1.7610 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -2.9244 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 2.5400 0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 2.0355 -0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -0.8888 -0.6500 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0111 -0.1999 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -1.3224 0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -0.5675 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 0.7922 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 0.4512 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 1.2378 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -1.0253 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -1.0274 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 1.7078 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 0.8621 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -0.0963 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 1.2666 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -0.1709 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 1.0475 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 1.0865 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4358 -1.2456 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1518 -0.0776 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 -2.0844 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 -0.5309 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 -0.5866 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -2.0845 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 2.7787 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4085 -0.4317 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 1.9906 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -1.1189 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 2.7579 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 1.9867 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9640 2.0215 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9458 -2.1806 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -0.0707 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 19 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 54676228 > 0.6 > 2 7 4 1 12 8 10 14 6 11 13 3 9 5 > 33 1 1.45 10 0.03 11 0.21 12 0.05 13 -0.15 14 0.36 15 -0.15 16 0.62 17 -0.15 18 -0.15 19 0.43 2 -0.65 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.37 32 0.45 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.53 5 -0.57 6 -0.68 7 -0.55 8 -0.62 9 -0.01 > 3.2 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 6 1 6 9 10 11 12 rings 6 8 19 20 21 22 23 rings 6 9 10 13 15 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 03424B0400000002 > 74.4096 > 45.707 > 10906281 52 18188793706753118265 11045977 3 18334579074339659123 11421498 54 16773809055873976251 11488393 25 17773332144614482158 11578080 2 17097196239014011821 11963148 33 18335415802694756290 12011746 2 18408326587953700334 12107183 9 17692536607210791217 12236239 1 17775004591735438553 12592029 89 18271808999804333798 12596602 18 17060337474420816475 12788726 201 17702667640651595017 13402501 40 18333733541682498235 14341114 176 18410860971025032745 14787075 74 18334013917100030186 14790565 3 17977668937484551508 14955137 171 18060703892352254964 15196674 1 18409448093903121473 15927050 60 17621882419338472484 1601671 61 18131069337746894844 16945 1 18197221348180424994 17349148 13 15574720166276268781 17834072 33 18413669123595596603 1813 80 16805326578649187045 200 152 18273213097453650209 20261772 1 18059851796256929302 20645477 70 18410009901326670190 21267235 1 18412549778331126158 21421861 104 17896595077267260923 21521721 280 18200878486699662688 21709351 56 18337383941919956237 23402539 116 18259700112427825845 23557571 272 17458341897320139773 23559900 14 18337102462859534401 239999 70 18341899571734813918 2871803 45 18260828176760724320 3004659 81 18259704480567736920 335352 9 18411138057104193422 33824 294 18408322172606163282 34934 24 18411415116216369503 350125 39 18410292532014256004 3545911 37 18409730664777143473 4073 2 17968101962130159667 4214541 1 18409166593890213273 42630746 31 18343866606610930958 4340502 62 17967811665411708178 465052 167 18341618139253926502 5104073 3 18410572851501969769 5283173 99 18041552526085199573 542803 24 17489591151963823857 5486654 2 18334582368790552086 59755656 215 18411143506964284286 8272917 22 18411139112906642158 9709674 26 18334863822735830395 9999458 23 18187082897115310844 > 438.76 12.73 2.25 0.97 12.33 0.26 -0.29 -0.64 1.34 -1.19 0.12 -0.22 0.39 0.33 > 945.216 > 241.7 > 2 5 10 $$$$