204163 -OEChem-03282409243D 42 43 0 1 0 0 0 0 0999 V2000 0.8401 1.1884 0.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 0.7906 -1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 0.5971 0.0416 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3005 0.4318 0.4519 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9461 1.1692 -0.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3421 0.3983 1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 0.5789 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 -0.1761 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -0.9668 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 2.6937 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 0.0830 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -1.6528 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -1.5401 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 1.2855 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -2.9219 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -2.8090 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 2.1066 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 -3.5000 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 2.2438 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 1.0676 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 1.4139 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -0.1716 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 1.1788 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -0.4397 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 -1.2354 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 -0.1275 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 3.1581 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 2.9497 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 3.1664 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 0.6879 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 0.1443 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5195 -0.9593 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -1.2175 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -1.0453 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -3.4587 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -3.2556 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 3.1008 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 1.6188 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -4.4867 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 2.7341 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 2.8409 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 1.2631 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 204163 > 0.8 > 1 6 5 2 4 7 3 > 20 1 -0.43 11 0.27 12 -0.15 13 -0.15 14 0.66 15 -0.15 16 -0.15 17 0.06 18 -0.15 2 -0.57 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 0.42 7 0.27 8 0.27 9 -0.14 > 5.2 > 5 1 19 hydrophobe 1 2 acceptor 1 3 cation 6 3 4 5 6 7 8 rings 6 9 12 13 15 16 18 rings > 19 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00031D8300000001 > 52.5892 > 25.371 > 1 1 18410290307120294278 11322862 65 18196663014916044022 11578080 2 16300622016521616966 12423570 1 14006153824453636833 12532896 13 18196085771142604264 12592029 89 18408598150230203738 12788726 201 17402880619570307018 12969540 114 18117821420918118301 13083527 12 18264188245682966539 13681431 1 18052253990731321510 14178342 30 18121247452374528921 14181834 199 18336545997567926846 14817 1 11261890642458246794 15309172 13 18338241586263715128 15906896 17 17830174962897554290 16945 1 18263630797397820674 18915476 22 18336532820993118669 19591789 44 18267017435098538494 20600515 1 17331951725594258010 20645477 70 18337943494954990847 20711985 344 17546993591511687882 20905425 154 18120094983557321892 21501502 16 18193841436088029313 21524375 3 18339643438135518528 229495 10 15287848859505800408 23419403 2 17479231604519790726 23557571 272 17168728383112003209 2748010 2 18120682328761700754 298252 57 18190457349503095960 3060560 45 18339071709163637509 3250762 1 18118402834962168965 3729539 64 18267046993817565070 6138700 20 18339085861861619246 7364860 26 18339921493985763674 81228 2 17474375255006733424 81539 233 18334009505883650647 84936 31 18128518397803600218 > 374.29 5.19 3.73 1.36 2.33 2.49 0.11 -3.54 -0.21 -3.64 -0.57 0.2 0.35 0.09 > 778.084 > 210.7 > 2 5 10 $$$$