12583789 -OEChem-05072408443D 37 40 0 0 0 0 0 0 0999 V2000 1.0515 4.9963 0.5134 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -0.2278 -2.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 1.0698 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 0.0066 -0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 0.9268 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -0.3739 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -0.1384 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.0447 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 2.0717 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 2.2692 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -0.8885 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 -0.3882 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 3.2327 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 3.3506 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -0.8596 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 -2.2243 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -1.0659 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 -1.0653 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 -2.6703 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -0.4633 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 -1.5051 1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2658 -1.5045 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4317 -1.7792 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -1.7245 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -2.0780 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 2.0279 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 2.2819 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 4.1027 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -2.9218 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.9062 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -0.9027 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -3.7096 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 0.2713 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 -1.6763 2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.6754 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 -2.1044 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -2.0664 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 20 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 33 1 0 0 0 0 21 24 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 12583789 > 0.6 > 1 8 2 10 6 5 7 9 3 4 12 11 > 37 1 -0.11 10 -0.18 11 0.36 12 0.57 13 -0.15 14 0.11 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 -0.2 6 -0.05 7 -0.24 8 -0.15 9 -0.11 > 3 > 8 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 acceptor 5 3 5 6 7 8 rings 6 15 17 18 21 22 24 rings 6 3 5 9 10 13 14 rings 6 4 11 16 19 20 23 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00C0036D00000001 > 74.2103 > 40.697 > 10074138 170 17978773632668271608 10319926 262 17983283838915516658 10411042 1 18412549811889056815 11265709 11 18410013230110967019 11578080 2 17822552980727121636 11796584 16 17967816050584646063 11963148 33 17260461999760249063 12236239 1 17967536736034150486 12516196 113 18410853282712098874 12549972 3 17751652172190463441 12553582 1 18268170728538799703 12633257 1 18340502122884600355 12788726 201 18262529091173657818 12824470 246 17968091993394949002 13009979 54 18189058607962639206 13052359 8 18120088377998379885 13140716 1 18342461404590997953 133893 2 17766808965137476093 14178342 30 18121499051432569286 14787075 74 18116154557590904460 14790565 3 17331118802492605817 15042514 8 18267588996266040564 15420108 30 17342372222308142532 15475509 35 17751088109830683971 15927050 60 17620195768432333734 17492 89 18051412074532517691 1813 80 18273501186289535055 18222031 100 18272930552861466335 19315092 285 17096900552935147832 200 152 17458065936939083142 20369508 70 18336547234887786271 20567600 70 18335700610718088650 20600515 1 18273220772396638761 20642791 105 18115302246958756325 20832881 197 18260547844693948019 21033648 29 17203607047670961531 21133665 82 17549270676379431812 21250096 35 18334292076130340987 21304303 282 17543322996322882157 21344244 78 17632024164748745339 21421861 104 18266744760488757697 21650355 55 18339074870117123072 21796203 349 18048912793785518386 2297311 6 18341902848842482926 23366157 5 18046347706478049261 23419403 2 18190435303272643453 23557571 272 18058174925297759268 23559900 14 18337946909132049315 23845131 108 17120591510392679785 3004659 81 18113059337136796342 3187 122 18270951350364066064 335352 9 18410576176650291927 3411729 13 18126285491593624984 345986 75 17969204673292416938 376196 1 16478260631197660937 3886686 26 17185583621346484538 392239 28 18335128817980711498 394222 165 17768257064895720121 4058900 60 17615141300563637373 4409770 3 17971745576456712469 463206 1 18260828241149389339 469060 322 18270131114393878960 5104073 3 18197232549666728043 5385378 56 17981332506022959433 57527293 21 17703210902417064374 6677587 24 14244288033157570248 7226269 152 18337667500082243077 79837 15 17620194230612638792 81228 2 17985286096264156721 8863177 126 17825404130996377771 9658208 31 17339868273707723049 9841814 1 18340217404495255715 9981440 41 17255964468203990017 > 484.02 10.12 4.57 1.3 2.32 8.07 0.16 -11.68 -2.3 -0.18 -1.51 -1.65 -0.48 -0.4 > 1074.368 > 264.6 > 2 5 10 $$$$