60566173 -OEChem-04182419063D 64 66 0 1 0 0 0 0 0999 V2000 -4.2249 -0.6094 -0.4532 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 0.8813 2.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -0.1007 -1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3725 -1.2520 0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 0.3737 0.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 0.8649 1.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 0.6194 0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 0.5315 2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 1.6323 2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -0.8062 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 1.6981 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -0.7249 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 1.3319 0.2697 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5184 1.0133 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 2.8269 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 0.3315 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 3.1865 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 4.6808 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8295 2.7469 -2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 0.9357 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -0.3144 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 -1.7665 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 0.8940 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -0.3563 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9367 0.2481 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 -2.7756 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 -1.6691 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -3.6871 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -2.5806 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 -3.5897 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -4.5644 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 0.4324 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 1.4384 3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 2.6079 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -1.5817 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -1.1208 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 2.4370 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 2.0616 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -0.5821 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -1.6876 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 0.9983 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.9454 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 3.1912 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 3.3744 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 2.6536 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 0.7350 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 5.0062 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 4.9045 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 5.2764 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 1.6691 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 3.0406 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 3.2234 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 1.4312 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -0.7818 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7911 1.3617 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 -0.8562 -3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8636 0.2156 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -2.8653 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -0.8976 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -4.4684 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -2.4956 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -5.4106 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -4.0937 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -4.9438 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 7 13 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 24 2 0 0 0 0 21 54 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 60566173 > 1.4 > 1 26 12 105 65 34 92 88 11 64 80 104 113 121 117 84 106 28 42 22 47 119 3 17 70 97 48 62 89 81 4 69 46 29 54 76 38 114 41 116 51 108 40 43 100 120 68 99 86 44 94 78 87 85 66 36 45 77 13 27 2 96 10 15 55 33 95 20 118 111 25 93 56 74 6 59 35 110 21 72 31 23 103 57 61 32 5 39 60 122 18 112 73 101 49 90 83 50 16 24 58 71 107 53 79 30 91 75 8 102 37 82 98 52 67 109 63 115 14 7 19 9 > 36 1 1.45 11 0.37 12 0.37 13 0.42 14 0.57 16 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.14 31 0.14 4 -0.65 41 0.37 46 0.42 5 -0.84 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.91 8 0.3 > 10.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 3 17 18 19 hydrophobe 6 16 20 21 23 24 25 rings 6 22 26 27 28 29 30 rings 6 5 8 9 10 11 12 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039C2A9D00000001 > 67.5651 > 50.763 > 105312 117 18337110064513584228 10577160 183 18041273285071348250 10670039 82 18409164415639895222 10674148 151 17489315173954694866 107951 10 18342181037668201719 11049842 53 17903894691967076066 11399939 17 16685991401604028111 11578080 2 18050294670212846501 12788726 201 18187070772528019169 13257819 37 18335973178534040101 13402501 40 17918000511434443614 13617811 41 18334292111006492365 13941206 138 18409736149150531730 14251740 79 17989215849468997738 14251757 5 18336825406723227958 14747281 78 17617394882925757749 14930077 153 17969795266072145092 14931854 50 18202560666074704703 15163728 17 18117836595343153245 15361156 5 17916306228561700564 15439362 3 17688583866898604205 15575132 122 18260829280715162125 17627616 140 18267873778879876234 18603816 31 14045750296687654772 19958102 18 18413392038402900222 20693207 138 18130782412446552288 21458453 9 10737583751640961094 22393880 68 18412539903974946880 23536364 44 18060140903680597072 23559900 14 17915455210983383328 27425 322 17170674372775580801 2838139 119 17458633307142105772 3298306 158 18198891514458340691 4015057 19 16845282865705055016 4058900 60 18051982411169954609 44249763 50 18409158936053727980 46194498 28 18271243945370048776 484985 159 16917355839830757335 508706 21 18341894116836035158 5265222 85 18340772636318937404 5283173 99 18340772632894031536 6608658 132 17822007588542061724 > 609.26 13.3 5 2.14 23.07 1.5 -0.2 -5.84 6.81 -7.83 1.56 0.43 -1.03 1.79 > 1254.666 > 350.3 > 2 5 10 $$$$