57812800 -OEChem-03282421043D 24 24 0 1 0 0 0 0 0999 V2000 -0.5587 -1.4953 -1.3504 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -1.1195 0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -0.2988 1.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 -0.5405 0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 1.5501 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 0.6319 0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -0.0256 -0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2794 -0.3870 0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2133 -1.2731 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 0.9318 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -0.4779 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 2.1678 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.3360 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -0.9631 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 1.1479 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 -0.8010 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -2.2400 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 1.2525 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 0.4495 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 1.9240 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 2.8241 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 2.7508 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 -1.4234 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -0.0845 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 57812800 > 0.6 > 1 14 8 16 17 28 20 29 15 11 21 12 9 26 7 19 4 27 24 10 23 22 6 25 18 5 3 13 2 > 14 1 -0.46 11 0.66 13 0.66 15 0.36 2 -0.65 23 0.5 24 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.9 7 0.56 8 0.33 9 0.23 > 4 > 10 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 2 3 11 anion 3 4 5 13 anion 5 1 6 7 8 9 rings > 13 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 0372274000000001 > 20.1908 > 50.857 > 12138202 97 18188479173650260703 124424 183 18189323581595643390 12932764 1 18342735273654776740 13024252 1 17095514115331086375 13839132 238 18116151056617707901 14817 1 17678202433006813103 15219456 202 18268997492357461407 15279308 16 18338232670022112044 15775835 57 18200033000769949340 16945 1 18335150829134338127 17844478 74 18337115656254716803 19973954 147 18260828211184156004 20645464 45 18188492354683358621 20653085 51 17914613852496480269 21028194 46 18060133262912710950 21524375 3 18046612418086750917 21930827 45 17825410491314583797 21947302 44 17981317889942795693 23402539 116 18262224569961443743 2748010 2 18129388094263195526 3248919 1 17313376855654486412 369184 2 18260542346518409354 5084963 1 18130779109742989942 68250623 7 18117541947664854539 81228 2 17822591433932734065 > 242.93 4.36 1.73 1.33 2.78 0.28 0.33 1.06 0.57 -0.47 -0.59 -0.83 -0.22 0.6 > 481.616 > 145.8 > 2 5 10 $$$$