5284595 -OEChem-04272401163D 44 48 0 1 0 0 0 0 0999 V2000 -2.3508 -0.1248 1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -2.0958 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 2.3791 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -0.5327 -0.0611 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1544 -0.7689 0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5014 -1.5593 -0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6446 -0.6603 -1.1293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4992 -1.2916 1.1437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8883 -0.5076 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 0.5254 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 0.6995 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 0.1323 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.2685 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -2.3037 0.2201 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5149 -2.0099 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 0.8562 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -2.3300 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 0.0537 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 2.4615 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 2.0324 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 2.8485 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -0.0600 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 0.9877 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 -2.4797 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 -1.2064 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 -1.7808 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -1.4644 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 0.1344 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 0.5136 -2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 1.4529 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 1.2027 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 0.0644 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 -3.3141 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -2.1161 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -2.6945 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 1.1021 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 -0.4832 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 3.0867 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 3.7791 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -2.1105 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 -1.0588 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9497 1.6845 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4122 0.8379 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 2.0050 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 40 1 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 5284595 > 0.6 > 1 3 2 4 5 > 31 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.42 15 -0.29 16 0.08 17 -0.29 18 0.41 19 -0.15 2 -0.68 20 0.08 21 -0.15 22 -0.29 23 -0.3 3 -0.53 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.81 40 0.4 41 0.15 42 0.45 43 0.15 44 0.15 5 0.14 6 0.14 7 0.27 8 0.28 > 3.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 donor 1 4 cation 5 1 5 8 10 16 rings 6 10 13 16 19 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 14 15 17 rings > 23 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 0050A2F300000001 > 77.8979 > 57.948 > 10165383 225 18200601276324809344 10369192 42 16627717144626023272 10863032 1 18270966717572200782 10948715 1 18126565617755003517 11578080 2 17987537956323259876 12403814 3 18270963565245553602 12422481 6 18196403414202692419 13004483 165 18196923598692038815 13140716 1 18115043985953440505 13583140 156 17844501419604386074 13681431 1 17545857778551261895 14142880 1 18410284809319731268 14251740 79 10231758903022996492 14817 1 16197931182535990247 16945 1 17970654937734834959 17357779 13 17916000534222268703 17492 54 17899382399795520421 17980427 23 18334020509738076229 18393751 57 17762038241026823184 18981168 100 17487593412276980184 200 152 17168130295936635698 22112679 90 18264223571640938831 22182313 1 18050316716068791655 23227448 37 18410569604812940572 23402539 116 18337103574612420663 23419403 2 16484411144650100883 23557571 272 18341630217055338750 23559900 14 18269289967457639118 238 59 17401187985960108173 2748010 2 17466813488546789197 34934 24 17968095274575987249 3729539 64 17551816728469966030 4340502 62 17916035564223467313 5104073 3 18338217325127064792 5845 1 9788815159020686783 7471813 234 18120371218610835751 81228 2 18337092553921076355 9862522 239 18042962082268553788 9925002 15 17697038402435088406 > 450.74 6.77 2.88 1.58 10.63 0.7 -0.13 1.42 2.51 -3.66 -0.78 0.07 -0.11 0.03 > 1011.836 > 234.9 > 2 5 10 $$$$