5405414 -OEChem-03282409303D 30 32 0 0 0 0 0 0 0999 V2000 4.8552 -2.2883 -0.6520 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 1.9119 -0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 1.6711 -0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 1.7961 -0.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 0.3697 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 0.5474 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 -0.3543 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 -0.1716 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 0.3236 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 0.7144 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -1.5754 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.9017 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 1.3327 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0456 0.0554 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9736 -2.0828 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -1.1135 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 1.1207 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 -1.2530 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 -0.1024 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -1.4078 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 2.4463 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 2.5521 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -2.2470 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -1.7056 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 2.2932 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 0.6651 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -3.1338 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 1.9072 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 -1.7299 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 -0.2678 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 5405414 > 0.6 > 1 4 6 2 3 5 > 30 1 -0.19 10 0.54 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.15 21 0.4 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.5 30 0.15 4 -0.5 5 0.1 6 0.07 7 -0.15 8 0.01 9 0.03 > 1.4 > 6 1 2 acceptor 1 3 donor 1 4 donor 5 3 4 5 6 7 rings 6 8 10 11 14 15 18 rings 6 9 12 13 16 17 19 rings > 19 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 00527AE600000001 > 79.2282 > 32.11 > 10 15 18270386313900421856 10835480 77 18411972576875201373 11128504 68 16515411780658965374 11405975 8 18341614780668745968 12032990 46 18410294717798636044 12107183 9 17767977428164759170 12236239 1 17022899060096912400 12507560 40 18343017804739917444 12596602 18 15482665822910056990 13167823 11 18410571794792301570 13288520 33 18408604768785278127 13533116 47 17917712392037765994 13675066 3 18342452672848138256 13685833 64 18335987562316282211 14341114 176 18412550920180724649 14386348 63 18410575101964475306 14573314 32 18408885131027901124 14866123 147 17479181864629707744 15196674 1 18410856555360685514 15352361 1 18410012151905383523 15788980 27 18040436607027594569 15961568 22 17532090665139180180 17804303 29 18409450319255473341 17844677 252 18411987965832388504 1813 80 17313103068252680204 19141452 34 18343022241842275367 193927 3 17968107472620672899 200 152 17917709093339066441 20374829 77 18334010584026157874 20645477 70 18202002097425755614 21033648 29 17703774925769204545 21065198 57 18413106164783501240 21065201 7 18259979357973612112 21267235 1 18335146414182231955 21279426 13 18266457611786032159 221490 88 18190186873932024001 2215653 11 18412257325022426783 23402539 116 18187076269479483117 23557571 272 18335138683019735140 23559900 14 18411412921182295088 239999 70 18413673509353688134 26918003 58 18272368680796746888 2871803 45 18333448729505811306 3004659 81 18187366506986218406 335352 9 18408040719995605565 33824 294 18412824686260993986 3545911 37 18341894112799666944 4073 2 18260552259551030730 4214541 1 18410011022603544657 4325135 7 18114184185403989828 465052 167 18060144219796549550 4990 188 18335138678940688266 5104073 3 18342736287024388392 5283173 99 18335133146780731085 542803 24 12829202265477754199 559249 180 18261106318922168435 5924683 9 17845085345988436655 59755656 215 18187641380550839343 67856867 119 17969788677276061628 77779 3 18411419514088781200 9709674 26 18263085564126661539 > 367.91 12.68 2 0.69 1.85 0.29 -0.03 3.78 -0.38 -0.18 0.14 0.17 0.03 1.16 > 814.716 > 197 > 2 5 10 $$$$