53316298 -OEChem-04182412113D 62 64 0 1 0 0 0 0 0999 V2000 3.1549 -0.8165 -0.6333 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 0.5329 -1.1964 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 -0.3085 -2.7195 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 -2.1058 -0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -3.2303 -1.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 1.1788 -0.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 0.4461 1.5125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 2.6215 1.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 -0.9054 1.0370 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1903 -1.8289 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -0.9992 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 0.0113 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 1.3623 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -1.4423 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 2.1988 -1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -0.0160 -2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 2.3520 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 -2.3378 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -2.2551 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.2554 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 2.9412 2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 3.5912 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 -1.9953 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 -3.5089 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 1.3975 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 3.7333 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 2.6365 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -2.8241 2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -4.3377 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 4.3776 2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -3.9953 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 0.2249 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 -3.2513 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 5.2971 3.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 -1.2108 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 -1.7663 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -2.8752 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -0.4076 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -1.5084 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 3.1462 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 1.9678 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 0.8730 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 -0.8779 -3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -0.0745 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 3.4028 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 0.2906 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 2.7471 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 2.3255 3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 4.4578 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -1.0859 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -3.7871 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 4.6984 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 2.7685 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 -2.5575 3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -5.2498 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 4.6825 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -4.6406 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4109 -3.0088 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1244 -4.1035 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 -3.4937 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 6.3232 3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 5.0469 3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 19 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 30 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 34 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 53316298 > 1.2 > 30 63 11 67 32 58 54 44 38 2 62 69 70 12 50 71 31 60 52 19 68 25 37 73 18 56 23 66 39 3 45 16 43 7 72 57 28 14 15 21 59 20 53 9 64 40 36 13 10 26 47 41 29 42 5 46 4 51 65 61 49 1 8 22 27 24 48 17 34 55 33 6 35 > 46 1 -0.34 11 -0.12 12 -0.04 13 0.55 14 0.14 15 0.51 16 0.14 17 -0.14 18 -0.14 19 0.71 2 -0.34 20 -0.15 21 0.51 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.29 31 -0.15 32 1.16 33 0.28 34 -0.3 4 -0.43 45 0.4 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.52 61 0.15 62 0.15 7 -0.7 8 -0.82 9 0.38 > 11.4 > 7 1 34 hydrophobe 1 5 acceptor 1 8 donor 4 6 7 8 13 cation 6 17 20 22 25 26 27 rings 6 18 23 24 28 29 31 rings 6 6 7 9 11 12 13 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8ACA0000001E > 87.1002 > 35.521 > 11014199 57 18118389662266258790 11115154 58 17264912483742718669 11513181 2 16824166426834519454 11763715 3 17915713458529166739 12156800 1 14646040729665458762 12422481 6 16678679039604328672 12788726 201 18058165034383923133 133893 2 17386294190381472010 13761468 95 15803548031317260046 14068700 675 18342178925024073500 15064986 96 17115544764562574657 15219462 58 17485894516419970570 15420108 30 17764895509894350465 16090146 7 17691954978634632885 3027735 51 18114181968804992175 3380486 77 14007431675776492779 57527452 28 17679840864325423096 > 651.2 7.28 6.93 3.17 0.69 6.41 -1.45 -5 -7.8 3.42 5.47 -2.39 -0.96 2.09 > 1381.784 > 364.1 > 2 5 10 $$$$