6435504 -OEChem-04232411133D 53 54 0 0 0 0 0 0 0999 V2000 8.3060 1.3227 -0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8657 -0.4583 0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8974 0.9339 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3120 0.3102 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3107 -1.1861 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 0.0690 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3956 -1.8849 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 -1.1971 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5659 1.0701 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 2.3523 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 0.6916 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -2.0909 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 0.0283 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 0.5770 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 2.0270 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.2413 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 0.0818 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -0.8218 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -0.5522 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 0.5412 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -1.3979 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 -0.0463 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 0.7958 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 -1.1432 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9984 0.2190 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6941 0.4887 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0204 0.7958 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3276 -1.5840 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 -1.4005 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9079 -1.9626 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2276 -2.9094 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 0.0936 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6294 1.6184 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3531 1.6181 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8627 2.8901 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 2.9678 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 2.3091 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4972 1.7234 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 -2.7794 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -1.5438 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 -2.6982 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -0.9945 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 2.3813 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 2.1951 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 2.6699 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -1.2757 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 1.1030 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -1.8372 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 1.2094 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 -2.2557 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0263 1.6574 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7499 -1.8111 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2721 1.4926 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 53 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 2 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 6435504 > 0.8 > 4 6 2 10 3 11 9 1 7 8 5 > 31 1 -0.65 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.18 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.63 3 0.14 38 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.5 6 -0.14 7 0.14 8 -0.28 > 5.8 > 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 25 anion 3 3 9 10 hydrophobe 6 19 20 21 22 23 24 rings 6 3 4 5 6 7 8 rings > 25 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 006232B000000004 > 71.9639 > 35.578 > 10 15 18342739607266306823 10050765 1 18046904871067876342 10066227 49 13190605115263643072 10299344 5 18410573989742005954 10595046 47 18261388915127702536 11135926 11 18409157801522849511 11315181 36 18413952789712555641 11524674 6 16702299074994019095 11724838 91 18186239537637573142 12091667 2 17748826302668754021 12236239 1 18334857207937132983 12516196 113 18408040714772385389 13533116 47 17604140438183287522 13885169 127 18201721734302002049 14123256 10 18259984885971035710 14251764 18 18410011048209740166 14251764 46 17821728334447745835 14394314 77 18261111825339539937 14849402 71 18336832004062883980 14856354 85 18131070459324196711 14933364 13 18272932721740523904 15021287 119 17967819353640934829 15183329 4 18411132537063649099 15419008 47 16056878013925989368 15510794 2 17060624386441099671 15716309 27 18333449833544300531 1577012 14 18409444769904727198 15849732 13 14908178655587478192 17093844 174 17967814921519469401 17780758 139 18273495668242853905 18335252 98 18411984654697374846 21150785 3 16081084891972233126 21792961 116 15626231178679764906 220451 1 18413384328646485670 22224240 67 17676488354672358410 23035841 295 18411699894049343439 23081809 10 18260547818290861791 232437 2 18334293155438152626 23516275 137 18199770062535699891 23522609 53 18192458366155970117 3663271 9 18409448046605831562 397830 11 16557889281862521923 4073 2 18041001803660752090 4325135 7 18335419075764641182 5758199 1 18407759240149154898 59682541 35 18114465642989873608 5969126 39 17312816061664314085 6009941 240 14405180703019990774 6691757 9 17704076210142821287 67123 10 18334858329319210040 999808 66 17822301214867190283 > 502.75 28.41 1.84 1.04 31.52 0.07 0.23 -0.63 3.55 -2.85 -0.3 -0.84 -0.01 -1.96 > 1048.621 > 286.1 > 2 5 10 $$$$