65057103 -OEChem-05072405243D 40 41 0 1 0 0 0 0 0999 V2000 1.0998 -1.0951 -0.9032 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9001 -2.6548 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5623 -0.4852 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 0.7062 -0.3146 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6898 0.3387 1.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 0.0640 0.7877 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1939 2.1329 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 0.4662 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -0.1505 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 0.9032 2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 2.3546 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 2.8745 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -1.0314 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -0.8463 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -0.0519 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 -1.3160 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -1.3199 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 0.2787 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.9783 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 -0.1894 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -0.9431 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 2.6513 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 0.9344 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 0.8472 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 1.7886 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 0.2876 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 1.1830 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 3.3871 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 2.2544 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 1.7202 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 3.9171 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 2.9341 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 2.4462 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -1.5718 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 -1.4789 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -1.9362 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 0.8945 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 -1.3345 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 0.0663 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8519 -2.8706 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 40 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 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 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 65057103 > 0.8 > 16 2 12 47 35 54 45 33 22 56 57 10 42 38 48 19 41 36 49 20 43 37 13 44 40 9 53 1 28 17 7 55 21 29 58 39 31 23 25 5 15 50 3 52 30 8 4 27 26 18 51 14 11 6 46 34 24 32 > 22 1 -0.08 13 0.06 14 0.04 15 0.23 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.5 5 -0.57 6 0.45 7 0.27 8 0.27 9 0.2 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 16 anion 3 7 11 12 hydrophobe 5 1 5 9 14 15 rings 6 14 15 17 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03E0B14F00000010 > 52.3452 > 40.723 > 10366900 7 17821736026860910304 12236239 1 16877940512216472690 12403259 226 18340202982570160168 12403259 415 18059564781500497984 12623949 98 17632030700993138142 12633257 1 15841549704055639599 12788726 201 18040991796497514297 12916754 54 18342462513129864464 13009979 54 18269569380892278025 13103583 49 16271938159435616195 13544653 18 17988925595747724367 13583140 156 18053630669858228658 14350574 20 17846786187497214790 15961568 22 18115023130162366532 167882 2 17825960495994670860 17349148 13 16950566549808519258 17357779 13 18340189856844200965 17980427 23 15123523510246533779 1813 80 18409733993033848165 18186145 218 17986959553415039582 18222031 100 18337105760950870635 187816 3 17312822680097724515 18785283 64 17700959192649928608 19141452 34 18060418058205506055 192875 21 16805609161590394324 200 152 17240201027857210579 20300324 65 18114182995281349500 20374829 77 18409164433236813835 20871999 31 18187641371781303573 21150785 3 18261403252346059870 22393880 68 18193841436235891558 23352939 185 18340777025738909233 23402539 116 18186516588033103767 23503953 91 11815885756903438922 23557571 272 18410856521080334908 23559900 14 18123183503588960102 26918003 58 17918275350744593763 2871803 45 18411979139563766919 314173 85 18409732867984440657 3268164 11 18040712528632807812 3286 77 17918277554115408360 4325135 7 18273217530054909572 5104073 3 17131272334259810482 7495541 125 18273213106238549258 > 393.74 10.89 2.31 1.31 0.18 0.97 0.34 -6.6 -0.57 -3.02 -0.94 0.51 0.37 1.05 > 811.468 > 228.9 > 2 5 10 $$$$