172964 -OEChem-04182420063D 56 61 0 1 0 0 0 0 0999 V2000 2.2954 -0.7419 1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 1.6028 1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -2.8397 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 0.2907 0.2374 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1821 0.2758 0.9622 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4826 1.4777 0.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6043 0.8900 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5492 2.3961 -0.4324 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5166 0.4875 1.6939 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8677 -0.4244 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 -0.6798 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 -0.0734 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -0.8056 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 2.8280 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 -0.9231 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 1.6262 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 -0.0809 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.2715 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -0.4746 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 3.6377 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 -0.8779 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3564 -1.9021 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -1.8869 -2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -2.2354 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 4.4870 -1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -2.5494 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 -2.2327 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 2.0972 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 1.7181 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 1.8396 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 0.6960 2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 0.2521 2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -1.3285 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 0.5524 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 -0.7126 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 -1.7045 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 -1.0893 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 3.3656 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 3.4779 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 0.7858 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 -0.8862 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 0.1293 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 4.2385 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 3.3419 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -0.8990 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1569 -0.6026 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6286 -2.3097 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -2.6161 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 -2.1219 -3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 5.0352 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 3.8870 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 5.2392 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -3.2964 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 -2.8307 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 -1.2173 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9538 -2.2131 -1.4476 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 16 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 30 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 23 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 172964 > 0.8 > 1 3 5 4 6 2 > 29 1 -0.36 11 -0.14 12 0.14 13 0.27 14 0.06 15 -0.14 16 0.45 17 0.37 18 0.08 19 -0.19 2 -0.57 21 -0.2 22 -0.2 23 -0.15 24 0.08 26 -0.15 27 0.28 3 -0.36 4 -0.81 42 0.1 45 0.1 46 0.1 47 0.1 48 0.1 49 0.15 5 0.14 53 0.15 7 0.27 9 0.34 > 6 > 10 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 cation 5 1 5 9 11 18 rings 6 11 15 18 23 24 26 rings 6 4 5 6 7 10 13 rings 6 5 6 7 11 12 15 rings 6 5 6 8 9 14 16 rings > 27 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 0002A3A400000001 > 100.0825 > 52.79 > 11578080 2 16952845957693140597 12293681 25 17624123902640316991 12293681 4 17908135487030825609 12422481 6 18055883620459307930 12592029 89 18271247247539970905 12633257 1 17388234995855487377 133893 2 18053137091731288465 13681431 1 18267891447994900365 14790565 3 17694495249494471305 14955137 171 18267584787325093984 15849732 13 18194681695047875992 16945 1 17701225201122078632 17492 54 18196118692388740756 1813 80 18270977729995013559 20691752 17 18270095990594846230 20739085 24 18343300383639170567 21049683 271 18411145740399804628 21304303 282 17034139114085871069 21421861 104 17416990399171524323 21583282 1 18339930423818833158 21860390 5 18188208835698127101 22182313 1 17769906036696446362 23419403 2 18336532824929578276 23559900 14 18334861658056267915 2748010 2 17625788632238299392 404807 78 16958741213163169949 57527306 92 17531804792347949532 57527585 103 15687050397233572447 5895379 119 14491846318920189983 6669772 16 17977684317794009668 7495541 125 18411141316009054855 8272917 22 18272936059262415979 9999458 23 17631165471088183145 > 533.06 8.07 4.06 1.79 12.9 3.95 0.25 -6.55 -1.41 -4.23 2.2 -0.68 0.11 0.99 > 1180.266 > 284.8 > 2 5 10 $$$$