4878 -OEChem-04262401353D 37 39 0 0 0 0 0 0 0999 V2000 -6.1234 -0.6558 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.8193 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -1.3228 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 1.2649 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 3.1585 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 2.8938 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -1.7727 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 -1.5476 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.5581 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -3.2625 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 0.5132 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 0.9626 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.2152 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 2.3396 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -0.3757 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -0.3734 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 2.5785 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -0.4788 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 -0.4766 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -2.2846 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 -0.5600 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -1.6392 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -0.5686 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -2.2927 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 -1.6610 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 -3.9266 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -3.5027 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -3.5097 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -0.3366 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -0.3324 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 3.2627 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 2.3092 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 3.9003 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 -0.5185 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 -0.5145 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 11 2 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 18 2 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 M END > 4878 > 0.6 > 1 2 > 24 1 -0.18 11 0.11 13 0.23 14 0.05 15 0.41 16 -0.15 17 -0.15 18 0.47 19 -0.15 2 0.31 20 -0.15 21 0.18 3 -0.71 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 4 -0.57 5 -0.62 6 -0.9 7 0.26 > 2 > 9 1 3 acceptor 1 6 cation 1 6 donor 3 2 4 11 cation 3 4 5 18 cation 4 7 8 9 10 hydrophobe 5 2 3 11 12 13 rings 6 14 16 17 19 20 21 rings 6 4 5 11 12 15 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000130E00000001 > 58.8028 > 45.956 > 10411042 1 18266741286113474370 10693767 8 18130797771697983222 10967382 1 18338517542455038788 10989021 7 18413110532712383345 11471102 20 18410013281566301845 116883 192 18267862796115263284 12107183 9 18126294039253206065 12236239 1 17703513276656638179 12363563 72 18264210223025527226 12553582 1 18339646633512507150 12644460 14 18409452526304122434 12707595 3 18261392217583507090 12730499 353 18191031303447312531 13009979 54 17703242732023829075 13134695 92 18409725175218297085 13140716 1 17978504562110823880 13533116 47 18342178908181859875 14178342 30 17840288236273646450 14790565 3 18121231028146412164 15042514 8 17618222806406259514 15442244 35 18341055107997164217 16945 1 18338797918030982404 17357779 13 18336537218670455468 17818456 19 17487350252640265737 1813 80 18129676187916651030 18186145 218 17676480640858080599 18222031 100 18272373031509408054 19049666 15 18040424482714868949 19784866 34 18052255395006961256 20369508 70 18334573538121760539 20645477 70 18408881862811282095 20832881 197 18187927210487108539 21041028 32 18411698747177238673 21296965 67 18339359656455330258 21344244 78 18130496496826728609 221357 26 18334850594442027405 22182313 1 18339345376206393204 2255824 54 18341053003415618918 23175994 123 18335141938826335431 23419403 2 17753012139219864628 23559900 14 18409729603651326259 23598291 2 18060133284419358895 25 1 18192428790889168277 2748010 2 18267572525625766124 3091708 16 9141979039731807432 312423 11 18272386269120451089 3286 77 18260547823134604791 3421961 26 18410572881408387139 42630746 31 18341330084666925522 474 4 18124878112388704633 5104073 3 18410296939156526595 54173680 148 17762056541175309506 6049 1 17894345584072637301 7364860 26 18411983602366707028 77492 1 17703795863950698759 81228 2 17905042560884864208 8272917 22 18339927112098373159 8863177 126 17969518154998829371 9709674 26 18117281561199425547 9841814 1 18335135380384875082 > 409.13 9.03 3.13 1.05 10.86 1.71 0 -4.66 0 -4.13 0 0.27 -0.37 0 > 887.686 > 225.3 > 2 5 10 $$$$