56846673 -OEChem-05052417453D 47 50 0 1 0 0 0 0 0999 V2000 -4.1394 2.3527 -0.1426 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 0.9629 -1.5635 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 0.4339 0.5475 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 -3.3255 -1.2611 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -1.1863 -1.6491 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -2.3566 -1.9419 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -2.0109 -1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 2.5290 0.2247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 3.7465 0.4904 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 3.4138 0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -0.0232 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 1.3558 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 -0.9940 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 0.1383 -0.3746 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4789 0.2036 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 1.3182 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -1.0177 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 1.4952 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -0.5513 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 0.1054 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 2.6287 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -0.8588 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 2.0778 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -1.9621 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -0.6554 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 1.4570 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -2.8621 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -2.2006 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.5555 2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -2.6588 2.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 1.8220 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 2.0161 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -2.0121 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -0.7214 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -0.1297 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 0.1361 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -0.6777 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 -1.5249 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 0.4743 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 0.8033 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3703 -0.8625 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 4.6925 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 3.9729 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 0.1961 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 -3.7284 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -1.3972 4.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -3.3594 3.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 17 2 0 0 0 0 8 16 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 56846673 > 0.8 > 2 3 4 1 > 33 1 -0.34 10 -0.5 12 0.14 13 0.06 14 0.42 15 -0.12 16 0.03 17 0.49 18 -0.12 2 -0.34 21 0.49 22 -0.14 23 -0.04 24 -0.14 25 -0.15 26 1.16 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 -0.15 4 -0.34 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.34 6 -0.34 7 -0.57 8 -0.62 9 -0.45 > 4.2 > 9 1 10 donor 1 7 acceptor 1 9 donor 3 11 19 20 hydrophobe 3 8 9 21 cation 5 9 10 18 21 23 rings 6 11 12 13 15 16 17 rings 6 22 24 25 27 29 30 rings 6 8 14 15 16 18 21 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0363695100000002 > 87.0633 > 47.501 > 10119406 146 18120668924976255438 10906281 52 18269010721131682740 11578080 2 17344903246672715569 12035758 1 18265074520858645569 12156800 1 17768204099374915227 12293681 4 18262243347384960115 12422481 6 18126597667497721523 12553582 1 17979369869298127022 12788726 201 18408880724729046208 13140716 1 18340493382098957216 13583140 156 16733566956584370032 14790565 3 18127136264391007497 14844126 61 18411691106878812362 16945 1 18341890749418346140 17492 54 18338784625091410125 20567600 347 17973172720731337345 20600515 1 16521280032803291437 20691752 17 17755599148146062580 20775438 99 16187990614074235631 20905425 154 17109317096300732300 23419403 2 17176022770256603731 23558518 356 18190173679877471261 23559900 14 18412822504560435168 2748010 2 18125163981206727244 3380486 145 18200613469894984306 3383291 50 17975138643491584994 35225 105 17314822674405574435 404807 14 15903208886145016926 4340502 62 17386859305193414177 469060 322 18129105704511919118 57527295 17 17899390250505626390 5845 1 11094444414467111547 59755656 520 17603590686400654658 70251023 43 17907291405371244047 7226269 152 18334566915867746128 81228 2 18408045104455834776 9709674 26 18270688567527879492 9981440 41 18340485556990271290 > 552.93 7 4.03 1.91 8.64 1.34 0.72 0.6 -1.12 -3.72 0.68 -0.95 -1.99 0.42 > 1233.472 > 296 > 2 5 10 $$$$