9818200 -OEChem-12262200373D 47 48 0 1 0 0 0 0 0999 V2000 0.4752 -0.1526 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 -0.9361 -1.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 -1.4994 2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 0.6269 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 0.9772 -0.2293 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -0.0848 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 -0.6366 -1.5904 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.2461 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2299 2.6816 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 2.8512 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 2.0281 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -1.1370 0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8364 0.2718 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 0.3930 -1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -1.5113 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -0.2171 -1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -0.0659 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -0.0949 -0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8674 -0.9108 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 -0.5478 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3404 -0.9392 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 -2.3426 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 1.1276 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 2.8873 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 3.3757 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 3.8973 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 2.4346 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 1.6122 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 2.6357 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -1.9710 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 0.0129 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 1.4858 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -1.8815 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 -2.2826 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 -0.3850 -2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 0.4436 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 0.9194 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 -0.4497 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -1.4931 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 -1.4206 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7376 0.0778 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 -2.8782 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -2.3646 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -2.9120 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 -0.0252 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 -0.6478 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 -1.1332 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 47 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 9818200 > 0.8 > 1 28 29 40 18 45 30 13 38 5 26 23 24 42 25 37 34 41 31 21 50 15 43 44 47 33 17 7 32 48 9 39 12 27 16 36 35 2 49 8 20 6 14 46 10 3 22 19 4 11 > 18 1 -0.57 11 0.3 12 0.36 13 0.57 14 0.3 17 0.57 18 0.33 2 -0.57 20 0.66 3 -0.65 4 -0.57 45 0.36 46 0.36 47 0.5 5 -0.66 6 -0.66 7 -0.99 8 0.36 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 3 19 21 22 hydrophobe 3 3 4 20 anion 5 5 8 9 10 11 rings 5 6 12 14 15 16 rings > 22 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0095D05800000001 > 48.4252 > 50.801 > 11370993 144 16271656589436439651 11543360 7 16226052218776258671 12363563 72 18341894112614894855 12553582 1 18342182180392954175 12633257 1 16056885688985392126 12707595 3 18336827584524698773 12714826 92 18333731308478910933 12788726 201 18336282157790100897 12824470 246 18040723558272275837 12892183 10 15626220256024212351 13009979 54 18043250142015373250 13103583 49 18051168958113690491 13224815 77 18335988584169994496 13296908 3 17632291216808362028 13544653 18 18202841067393857069 13675066 3 17275117136753055407 14022347 108 18341349845531931886 14178342 30 18122621661393917536 14252887 29 18131631209774223166 14289901 80 17561356275560629776 15806764 133 16701749229070336208 16752209 62 18340201882694477461 17349148 13 17458341914800396842 1813 80 18343302587020943573 18222031 100 18130792282655496527 19784866 240 17531520971812153578 200 152 17312825965763549346 21033648 29 17060341782357313211 21069387 34 16733542702898060370 21864079 5 12175323825873994018 23227448 37 8501786152486432811 23557571 272 18272082748034671776 23559900 14 17773594910945142452 238 59 15430047560491942378 238078 22 18189355600223660615 2838139 119 12750687154436614891 3004659 81 17895199899943537359 312423 11 18262807259500115576 314173 85 18202002127305689121 3323516 105 17749679609285247069 33382 64 17241061988896722779 465052 167 18269294494189969615 495365 180 13334736856053539184 5104073 3 18129380402530702082 6049 1 17059496219239988476 633830 44 13613942453812592816 7615 1 17750241309635625268 81228 2 18199474268205718697 9841814 1 18339644541641686616 > 414.33 9.43 2.37 1.78 2.63 1.46 0.03 -6.03 -1.15 0.93 -0.68 -1.26 -0.45 -0.07 > 854.309 > 238.9 > 2 5 10 $$$$