59014967 -OEChem-03282409453D 33 33 0 1 0 0 0 0 0999 V2000 -4.5890 0.9491 -0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 1.8958 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 0.4755 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -0.7257 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -0.6786 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 -0.5896 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 -0.5393 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2946 0.3079 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 1.8049 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -0.0530 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 -1.2594 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 -0.0086 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -1.2151 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 -1.2569 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 0.8930 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 0.5077 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 -0.7970 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 -1.6581 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 -1.0335 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 1.1330 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 -0.6242 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 0.2855 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 2.6291 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 2.0411 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 1.7942 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 0.3994 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 -1.7473 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 0.4821 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -1.6719 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -1.3258 0.7707 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -2.2757 1.1026 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.3224 -0.7256 1.9234 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.9098 1.8729 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M ISO 3 30 2 31 2 32 2 M END > 59014967 > 0.6 > 1 15 10 5 12 18 13 9 16 2 19 6 4 17 14 11 7 8 3 > 16 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 33 0.5 4 0.14 5 -0.14 6 -0.14 7 0.2 > 4 > 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 8 9 hydrophobe 6 5 6 10 11 12 13 rings > 15 > 1 > 0 > 0 > 0 > 3 > 1 > 1 > 03847F3700000001 > 31.8978 > 30.506 > 106641 1 14635166649724203204 11132069 177 15574711400142808354 11796584 16 10735876166832703477 12251169 10 13407081400766052866 12670546 177 17346309444577032260 13214271 11 18334012813298755463 13705890 14 11167938065623495126 13760787 19 18407755932650030810 13760787 5 17346888823012527238 14252887 29 13262393333215564232 14289901 80 17968099771512196202 14911166 2 16988840583751856910 14943859 89 18335419062610674794 14993402 34 15913322490016474087 15209294 21 16805599235567571069 15219456 202 18341057328305306623 16945 1 16845569803236639251 17834072 8 18131357389051642206 18186145 218 17203607120695636706 19026448 4 18261117361098612970 19026448 5 18040709264610857842 200 152 11455892460156515998 201361 129 18041554720274975834 20233049 118 18059850662886775048 20645476 183 18272645779513539150 20645477 56 18259988145946022447 20645477 70 17917151572377879742 20871999 31 17703497908810252375 21119208 17 18131353020800934844 21339142 149 17385730231089390867 21501925 9 11097854086145834010 21652331 79 18407476665202055789 22854114 59 16443062789995384138 23114952 82 17700703860669234229 231179 274 18412826872050863334 23402539 116 18187362168605142831 23493267 7 18411135831346108003 23557571 272 18335149721264812771 23559900 14 18337669707537639090 3545911 37 18259705583968117557 4175511 318 18060700614986032374 474 4 17531251681525727940 4990 188 15698281118236677964 > 296.95 8.78 1.56 1.02 3.61 0.49 0.12 2.92 -0.65 -0.4 -0.2 -0.23 -0.19 0.53 > 602.664 > 173.1 > 2 5 10 $$$$