19254 -OEChem-03282404203D 37 39 0 1 0 0 0 0 0999 V2000 0.6607 0.0843 2.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 1.0407 -2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -2.1673 -0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -1.0224 1.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 -0.5542 -1.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -1.4767 -0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1606 0.7760 -0.3445 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2012 -0.4004 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -1.3237 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 0.1330 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -1.1523 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 0.3153 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 1.2074 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.7024 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 2.1997 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -0.0858 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.4321 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 2.5993 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -1.3071 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -2.4828 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 1.6193 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 -0.6824 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 -0.1978 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 -1.5583 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 -2.0004 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 0.1463 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 0.6402 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 -1.4426 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -1.7838 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 2.2633 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 2.4686 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 2.8214 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 2.0621 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 2.4387 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 3.6676 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -1.5612 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -0.7470 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 19254 > 0.6 > 1 9 6 5 8 3 4 2 7 > 16 1 -0.57 11 0.14 12 -0.28 13 -0.29 14 0.26 16 0.57 17 0.57 19 0.69 2 -0.57 3 -0.57 30 0.15 36 0.37 37 0.37 4 -0.49 5 -0.49 7 0.14 > 3.4 > 8 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 14 16 17 19 rings 8 6 7 8 9 10 11 12 13 rings > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 00004B3600000001 > 45.9679 > 40.638 > 10863032 1 18271242836766813284 11471102 22 15697708217065701158 11578080 2 17533470401807677108 12423570 1 14785234696953359592 12592029 89 18198904906488461168 13140716 1 18342744022482007969 13296908 3 18114176475800289641 14223421 5 18193833975681934697 16752209 62 18116978997980426293 16945 1 18337377241501669347 17804303 29 18338239267244801039 1813 80 17916884408595695846 18186145 218 16950289489820954950 18981168 100 17095791218147011167 19422 9 18042140850525452907 20600515 1 17703800167376223046 20645477 70 18338501041449241775 21069387 34 17773853394787786159 21452121 71 18340497677334836844 21501502 16 17917709166712219637 23175994 123 18270405966547102599 232386 152 18340491079637342350 23419403 2 13852834384060488016 23557571 272 17750217266471947421 23559900 14 18271793627535794940 2748010 2 18262223517383453493 296302 2 16702297953537815114 3060560 45 15791731948665979611 3286 77 16844992594524194247 7364860 26 18341326803190722040 74978 22 18341327872880113463 81228 2 17413331078039104984 > 363.44 5.77 2.1 1.58 2.44 0.48 -0.05 -1.88 -0.08 -1.68 -0.13 -0.32 0.07 0.11 > 789.992 > 197.9 > 2 5 10 $$$$