12308602 -OEChem-12282220213D 29 28 0 1 0 0 0 0 0999 V2000 0.3190 -1.4753 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 -0.2567 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 -0.8448 0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4700 -1.3570 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 0.1650 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 0.8778 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 0.1737 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 0.1680 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.1496 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 1.2683 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 -0.8684 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -1.6461 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -2.2470 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 -1.0055 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -1.6686 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 0.9614 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 -0.6821 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 0.5240 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 0.6150 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 0.9850 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -2.3456 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 2.8562 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 2.5201 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 1.7967 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1430 0.8514 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 2.0080 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -1.3727 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 -0.3910 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -1.6388 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 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 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > 12308602 > 0.6 > 1 11 8 9 7 6 3 4 5 10 2 > 14 1 -0.68 10 0.14 11 0.14 19 0.15 2 0.14 20 0.15 21 0.4 22 0.15 23 0.15 3 0.42 6 -0.29 7 -0.29 8 -0.28 9 -0.3 > 3 > 5 1 1 acceptor 1 1 donor 1 9 hydrophobe 3 2 4 5 hydrophobe 3 8 10 11 hydrophobe > 11 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00BBD07A00000001 > 21.4888 > 25.374 > 12897270 3 17060061496638377241 12932764 1 18340498802384127253 13839132 238 18263086676728769856 14390081 3 18409165515499864225 15310529 11 17846214505426712423 15775835 57 18408892806335133437 16945 1 18410007698251300330 19973954 147 18343022198565411817 20201158 50 15625938677931291999 20653085 51 18342751710209736633 20711983 138 13409000005607408168 21040471 1 17823148963178511354 21524375 3 18122613122893964216 21947302 44 18339927116240612840 230 275 17603301557343732053 23235685 24 17168156602199477199 23235687 12 17846785083115509269 23552423 10 18273492360416714783 29004967 10 14045739300901807167 3248919 1 16702026344448954445 5084963 1 17894640248593369679 81228 2 15444636640752061899 9939556 21 18131069303540033397 > 220.51 4.58 1.74 1.23 3.11 0.61 0.19 0.93 0.51 -0.8 -0.19 -0.24 -0.33 -0.21 > 413.601 > 139.1 > 2 5 10 $$$$