53393833 -OEChem-04192422213D 52 55 0 0 0 0 0 0 0999 V2000 -0.9541 3.0195 -0.9662 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 0.8833 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4240 1.7539 0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0920 -2.9347 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -1.2396 0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 -0.7865 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 0.6863 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 1.0036 -0.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -0.0345 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 -0.9052 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 0.9559 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -0.4021 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 -2.1960 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 1.3351 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -2.0978 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 1.8112 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -0.3021 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 1.4692 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4781 -1.3180 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 2.7622 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7931 -0.6548 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 1.3997 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -0.3727 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -0.2566 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1069 -1.6140 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 0.7590 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 0.6496 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4962 -1.7233 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2748 -0.5916 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7344 2.9908 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2358 -4.0499 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -1.0836 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -3.1062 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 2.0289 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -2.8755 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 2.8697 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2565 -2.0825 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5675 -1.7861 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 3.5562 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0548 0.1156 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5995 -1.3950 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7555 -0.1804 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 1.7286 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -2.4637 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 1.7016 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3574 -0.6769 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0982 2.9749 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1830 3.2775 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4939 3.7620 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6829 -3.9365 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 -4.2441 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8771 -4.9303 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 17 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 53393833 > 1 > 3 16 45 6 35 8 31 12 1 41 24 36 15 9 27 37 40 50 5 38 10 46 20 26 25 30 39 47 7 17 11 21 28 43 48 19 34 22 13 2 44 18 42 32 33 14 49 23 4 29 > 39 1 -0.08 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.3 16 -0.15 17 0.52 18 0.17 19 0.06 2 -0.57 20 -0.11 22 0.44 23 0.09 24 0.54 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.36 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.57 6 0.29 7 -0.57 8 -0.49 9 -0.15 > 8 > 10 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 18 20 22 rings 5 6 9 10 13 15 rings 6 23 25 26 27 28 29 rings 6 9 10 11 12 14 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032EB9A900000003 > 94.4076 > 50.836 > 10 15 13039187008971993844 100830 39 18339644435032940913 10299344 5 18333735723409859332 10580692 12 18411700955270379497 10625338 86 15123512488537636131 10670039 82 14634859839051788879 11050421 43 18340487880510225382 11211813 128 18412825773378440846 11409948 8 18270105925866733888 11963148 33 18334849499078543914 11973863 73 17314224471223756089 11991303 11 13984952865454122729 12107183 9 18338526249092700425 12133447 93 18271540693028353532 12202916 173 18334013904384817130 12643181 29 17458349653909776667 13248334 5 17972883841495961308 13383668 254 16844421935437540224 13885169 127 18412263904838828305 13947934 56 18408882958887701317 14150022 121 17917151602485199912 14394314 77 18335702702477853449 15021287 119 17458636614277499685 15064986 96 17346039940512816126 15183329 4 17748821934544583019 15301273 46 17417819405137350172 15352257 5 18407760343644402951 15361156 5 18041293131413700469 15392192 29 17967830335180895633 15510800 12 17968103069889051658 18608769 82 18409445852342052300 19315958 150 17632582617359892942 20028762 73 18411983572181409358 21130935 74 18413389860353197659 21267235 1 18410012114295325868 22149856 69 18272371924409905864 23522609 53 18044406935411934869 23559900 14 18268424802336299097 3004659 81 17821728355579989844 3103668 31 17750227020696878437 3178227 256 18131624583673621608 3383291 50 18114467863710110019 3504750 166 18342457080608268895 4073 2 18187933940168014035 4874694 18 18272929389505519415 5080951 261 15482663625036230853 5219985 9 17894912919230398652 59682541 35 18201712977876516210 6138700 20 18260548931241493811 6691757 9 15697994167799086575 9555976 147 17775018886093644329 9831232 110 18270973349350093646 99344 41 18413108342596197039 9962374 69 18260264192263646468 > 603.39 28.68 3.5 0.82 15.41 0.86 0.02 14.06 -8.05 -6.23 0.63 0.07 -0.24 -1.15 > 1309.528 > 334.4 > 2 5 10 $$$$