56846672 -OEChem-04192417013D 44 47 0 1 0 0 0 0 0999 V2000 1.9745 -2.6132 -2.6796 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 -1.5424 2.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 2.2116 -0.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 3.4821 -0.9852 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 3.3773 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 -0.3814 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 1.0309 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -0.8999 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 0.2657 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 0.3378 0.9538 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5850 1.1391 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -0.7971 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 1.5871 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -0.3101 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 -1.3369 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 2.4422 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -0.8927 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 2.2456 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -1.1956 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -1.7165 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 1.8776 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 -2.3222 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 -2.8432 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -3.1459 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 1.7496 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 1.3512 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -1.9514 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 -0.3308 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 0.4065 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6283 -1.2991 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4985 0.0690 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 0.3546 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -2.3374 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -1.4477 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 -0.9743 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 4.2859 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 3.8918 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -0.5686 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -1.4933 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 2.7028 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 1.0010 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 1.6538 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 -3.4846 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 -4.0230 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 56846672 > 0.6 > 1 7 4 9 11 3 5 8 12 10 2 6 > 27 1 -0.19 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.19 23 -0.15 24 -0.15 3 -0.62 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.45 43 0.15 44 0.15 5 -0.5 7 0.14 8 0.06 9 -0.12 > 2.2 > 9 1 2 acceptor 1 4 donor 1 5 donor 3 3 4 16 cation 3 6 14 15 hydrophobe 5 4 5 13 16 18 rings 6 17 19 20 22 23 24 rings 6 3 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0363695000000001 > 76.9457 > 47.501 > 10906281 52 18187089493826907433 11477941 20 17621641274758436582 11582403 64 15026313230212786202 12160290 23 17112998274447686018 12363563 72 18266178318737610255 12422481 6 18053065555140933744 12553582 1 18120386354007170915 12592029 89 18268710695958403965 12788726 201 17614580137294706718 13083527 12 18267560495084727578 13140716 1 17974004252069868473 13149001 5 17831559999450765388 133893 2 18268734799040582417 13681431 1 18341343197080650586 14790565 3 17185033869780304828 15475509 8 17695069899497930685 16752209 62 17179689156230085104 16945 1 18115301318697246081 17138139 8 16837666750306772455 17492 54 18267606717965632526 17921350 177 15883682864824640940 1813 80 18198352758019060287 20197701 30 17984129633396325368 20645477 70 18411974789394541719 20691752 17 17604148121463275457 20905425 154 18264199224009713072 21033648 29 15070552394047196453 22182313 1 17822583819214227035 22907989 373 17189004236200295014 23419403 2 17825074092348839782 23557571 272 17623002401128092426 23559900 14 18261103101796309832 23566358 2 18189317023149473453 238 59 18265624349365230007 2748010 2 18189044318163509257 3060560 45 18266735968906947836 352729 6 17901390309390330161 376196 1 17826773022719640073 4280585 95 18341332180764590334 469060 322 17266891561301016270 5262128 65 18339641144591301523 57527293 21 17912332395944653346 59554788 248 17833286584845601938 6138700 20 18409733967934061268 7364860 26 18412542128171595192 81228 2 17692260638054963176 84936 31 18059859475790336092 9709674 26 18334008419868997523 > 465.82 6.32 4.1 1.65 6.59 1.35 0.24 -1.85 0.25 -4.93 1.23 -0.37 -1.15 0.83 > 1029.403 > 253.3 > 2 5 10 $$$$