60397053 -OEChem-03282406113D 50 51 0 1 0 0 0 0 0999 V2000 -1.5227 -1.5835 0.1708 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 1.0199 1.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 1.3218 -0.1648 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6198 2.4426 0.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 2.1866 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 2.0856 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 2.9887 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -0.0681 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 2.0307 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 1.0051 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 1.4882 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 -0.3355 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -2.7045 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -0.7756 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -0.7438 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 1.9457 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 -0.7358 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7345 -2.1585 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 -2.1269 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 -4.0789 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 -2.1197 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 1.5455 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -2.8342 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 0.2046 -2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 1.1793 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 2.6484 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 3.1065 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 1.7230 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 3.0250 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 4.0181 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 2.7617 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 3.1035 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 1.9294 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 1.6675 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 -2.8346 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -0.2988 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -0.2534 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 2.9938 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 -1.7709 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 -2.7101 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -2.6569 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -4.5105 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -4.7710 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 -4.0395 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -1.1596 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 -2.7963 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -1.9732 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 2.2776 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -3.9111 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1047 -0.1062 -2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 24 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 60397053 > 1.2 > 1 25 60 79 76 74 48 7 33 56 15 57 37 55 61 81 46 59 80 20 3 54 31 75 50 32 45 66 69 43 19 38 29 85 73 78 8 34 22 77 39 23 17 70 82 83 18 42 16 64 30 53 65 21 5 49 40 13 47 26 35 9 51 62 41 2 84 4 28 58 36 6 11 10 71 12 14 63 68 67 52 44 72 27 24 > 31 1 -0.33 10 0.09 11 0.54 12 0.1 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 -0.15 23 -0.15 24 -0.15 3 -0.84 31 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 48 0.15 49 0.15 50 0.15 6 0.37 7 0.3 8 0.1 9 0.37 > 9 > 6 1 2 acceptor 1 3 cation 1 4 donor 3 13 20 21 hydrophobe 6 10 12 16 17 22 24 rings 6 8 14 15 18 19 23 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039995FD00000001 > 72.225 > 30.446 > 10764073 3 18123220985974014907 11135609 12 18261684760891114152 12553582 1 18200047135649836248 12788726 201 17982446001694511848 13402501 40 18120942960104102499 14251757 17 18334855043384574203 14931854 50 18266455404315416774 15352361 1 18130217147679610748 20775438 99 17481662698049528351 23557571 272 17823973644412930947 23559900 14 18411412921746849248 23572383 38 18340473526686278210 312425 83 17821728338453219780 3729539 64 18263918835633315671 445580 102 18269282429183677958 463206 1 18343016675121320740 4921388 177 17822007657545815769 5309563 4 17762623188911528043 57527585 103 18124627239143804655 9709674 26 18410007766743820076 > 481.93 10.23 4.39 1.72 6.36 2.06 -0.3 1.44 4.02 0.1 -1.66 -2.4 0.14 2.82 > 980.617 > 281.5 > 2 5 10 $$$$