21491 -OEChem-03282410133D 30 30 0 1 0 0 0 0 0999 V2000 2.7891 1.2798 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 1.2778 -0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -0.7683 1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2756 -0.8317 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 0.5634 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 -0.2935 -0.4097 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2735 -0.2832 -0.5527 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6634 -1.7344 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -1.7441 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 0.6971 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 1.9809 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 -0.1453 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 0.0121 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -0.0108 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.1012 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -2.0422 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -2.4696 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -2.3154 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 -2.2541 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 1.2541 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -0.2764 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 1.2469 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 2.5809 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 2.5374 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 1.9666 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -0.7923 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 -0.4259 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 0.8762 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 1.4995 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 1.4769 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 21491 > 0.6 > 1 5 18 10 6 11 9 14 16 8 4 17 15 19 12 13 3 2 7 > 10 1 -0.65 13 0.66 14 0.66 2 -0.65 29 0.5 3 -0.57 30 0.5 4 -0.57 6 0.06 7 0.06 > 3 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 13 anion 3 2 4 14 anion 3 5 10 11 hydrophobe 5 5 6 7 8 9 rings > 14 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 000053F300000001 > 46.2813 > 40.709 > 10219947 1 18409164432898826867 11132069 177 17917135174334537826 11769659 78 16878213208237930146 12119455 92 16558452133395334794 12138202 97 17846497083930586502 12382932 28 18337673023098787097 12423570 1 11155036009277483932 13024252 1 14924497538489208834 13172582 1 18411141359111078477 15775835 57 18408042931207423848 16945 1 17489867154503430753 20511035 2 17698715140497873256 21501502 16 17840582918374927903 23419403 2 16320558275525559899 2748010 2 18268437836802361311 369184 2 18260257560222049306 5084963 1 18059296444511994014 528886 8 18409722954730559409 > 264.64 4.05 1.7 1.24 1.11 0.02 0.1 0.2 -0.79 0.14 0.14 -0.53 0.06 0.06 > 546.96 > 153.8 > 2 5 10 $$$$