12068863 -OEChem-03192401283D 51 51 0 1 0 0 0 0 0999 V2000 3.2448 1.4106 1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 2.0550 2.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 3.1806 0.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -1.1847 -0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3600 -1.1523 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 -0.4810 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 -0.4268 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 0.6149 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 -2.6999 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 0.5788 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 0.1153 -2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -1.5534 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -0.7267 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -3.1306 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -1.1483 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 1.5622 -2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 0.2480 -2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 -1.7905 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -2.0333 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 1.9451 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 2.0978 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 0.0164 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 2.5025 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 -2.2200 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 -1.9980 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -1.3354 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -0.6807 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 -2.4051 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -3.5673 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 1.2532 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -0.6806 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 -1.8583 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 1.0126 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -0.1052 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1981 -3.4870 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -3.9887 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 -2.0008 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -0.8644 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 2.3696 -2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 1.4986 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -0.6325 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -2.4600 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 -1.3949 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 1.1948 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 2.8878 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 1.1399 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 2.8454 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 0.8967 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -0.2435 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0550 0.2874 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 2.3305 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 12068863 > 1.2 > 1 38 23 64 73 32 67 70 22 4 44 49 33 5 85 84 47 29 52 2 62 71 50 6 79 40 31 15 90 86 83 12 78 54 39 55 13 57 42 51 10 30 19 45 77 81 53 7 74 58 59 60 76 27 80 3 61 26 43 66 21 75 28 82 72 65 89 37 69 48 11 36 56 87 46 20 14 68 9 63 88 16 24 35 18 41 17 25 34 8 > 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 3 > 00B827FF00000001 > 16.6428 > 40.655 > 10064457 181 18047763602602747008 11578080 2 16911492109807251612 11646440 116 18337962285373808763 13947920 75 18041580082542233670 14081887 123 18410846685589266295 14464042 87 18334016073590389591 14747282 305 17680704818456363690 14840074 17 17676499306638600605 17357779 13 18342739671173852123 20600515 1 17825935203052973250 21315764 371 18337955563322871817 23419403 2 16965436602381058022 23557571 272 18337960115608553418 2803657 2 17460339817168828214 350125 39 17969769783878404666 35225 105 18266440041064365591 469060 322 17603307042349226397 5895379 119 18262818339993662758 81228 2 18187090571984595930 > 455.72 8.47 3.37 2.26 1.55 0.2 0.47 -1.03 -0.04 3.73 -1 -0.67 1.18 -0.07 > 902.511 > 270.1 > 2 5 10 $$$$