70458340 -OEChem-03292409363D 61 63 0 0 0 0 0 0 0999 V2000 -1.0694 3.3821 -2.3063 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 -1.4297 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 2.1647 2.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -2.7557 0.4444 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -1.0671 0.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 2.9379 0.5877 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -1.5875 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -3.3281 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -0.5081 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -2.3067 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 -3.7569 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -3.3980 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -3.2640 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.1830 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -2.8898 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -0.0964 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 0.6114 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 -1.5439 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 0.7846 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 1.4927 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -0.3272 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 1.5791 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 0.7459 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -0.2630 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 1.8832 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 0.8741 -2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 1.9473 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 3.0144 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 2.9610 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 4.3266 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -1.1387 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -1.8748 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -3.6751 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -4.1966 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -0.0931 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 0.3110 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -2.7539 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -2.0948 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -3.9137 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 -4.7281 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -4.1891 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -2.4816 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -2.5273 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -4.2215 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -3.6467 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 -2.8876 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -0.6890 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 0.5485 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 0.8547 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 2.1092 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9953 2.2652 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 0.6244 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9938 -1.0716 -2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 0.9045 -3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 3.7422 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 3.7693 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 2.0386 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 2.8314 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 5.1552 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 4.4249 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 4.3646 3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 29 1 0 0 0 0 2 18 2 0 0 0 0 3 28 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 6 55 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 28 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 70458340 > 1.4 > 5 63 27 71 77 2 34 51 68 42 62 53 17 37 3 41 61 48 58 59 28 36 14 73 21 6 4 67 20 64 10 56 18 69 29 76 31 23 25 55 74 83 79 22 8 60 13 38 82 44 12 16 7 80 54 78 47 46 52 26 30 66 50 9 72 33 39 15 49 45 40 11 1 19 57 43 65 35 81 24 75 32 70 > 37 1 -0.33 10 0.37 11 0.27 14 0.1 15 0.06 16 -0.15 17 -0.15 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 0.1 28 0.57 29 0.23 3 -0.57 30 0.06 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 6 -0.55 7 0.27 8 0.27 9 0.37 > 11.2 > 9 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 14 16 17 19 20 22 rings 6 21 23 24 25 26 27 rings 6 4 5 7 8 9 10 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 04331BE400000005 > 89.6314 > 45.673 > 10454371 7 18192724543323758012 10670039 82 18187368749064759598 11059048 146 18127979602904370944 12156800 1 17054481475533369275 12708847 88 17406284235525673745 12788726 201 18412539933506877283 1361 2 17827628167935525365 14279260 333 17631181780176063334 14468879 13 17244132735720810989 14932701 244 18130506422433053480 151778 21 17547297700691754889 16067690 210 17274267119549327000 161222 10 18264509337685935924 16992787 43 18262502729640095023 354706 132 18412833482534020336 463206 1 17824266131306240861 469060 322 18040725778854842041 4742675 86 18333738995969211106 50150288 127 17346048748863083681 5252454 2 18120107086801516006 6287921 2 18044667403586549142 > 594.55 10.81 5.76 2.35 17.42 0.18 -0.23 -1.96 0.2 -4.5 -1.56 -1.8 -2.99 -1.29 > 1224.578 > 343 > 2 5 10 $$$$