59958493 -OEChem-04262407223D 58 61 0 1 0 0 0 0 0999 V2000 -2.2789 -1.8062 -0.1730 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 3.6830 0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 1.7059 1.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -2.2113 0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 0.3415 -0.3036 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7787 0.2657 -1.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5756 0.2296 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 1.0847 -1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -0.9957 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 -1.1050 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.2005 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 0.4915 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 1.4342 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 -0.9438 2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 1.0828 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -3.4568 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 1.4503 2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 0.2637 2.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 2.4919 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -0.1029 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.3098 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 -0.6317 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 -1.9118 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 0.7217 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 1.7499 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 3.5410 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9211 -0.4252 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 -3.0358 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 -1.5434 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 -2.8273 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 2.3503 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 0.7382 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 1.0869 -3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 2.1347 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -1.1968 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -3.1818 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -0.5177 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 2.3705 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 -1.8430 2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -3.4204 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 -3.6624 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 -4.3150 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 2.3868 2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 0.2720 4.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 2.5976 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 2.7249 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -0.6970 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 1.7257 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 1.8757 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 2.3228 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 4.5428 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 3.3956 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 3.5068 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3697 0.5609 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -4.0381 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8300 -1.4096 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8797 -3.6817 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 4.0583 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 31 1 0 0 0 0 2 58 1 0 0 0 0 3 31 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 20 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 48 1 0 0 0 0 25 31 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M CHG 1 5 1 M END > 59958493 > 1 > 2 32 55 100 150 52 84 142 91 88 66 102 158 54 122 137 82 146 112 34 16 4 108 53 125 74 22 85 50 140 78 130 20 147 35 19 87 159 83 89 98 90 129 10 152 37 120 11 110 149 141 131 111 26 30 51 145 1 148 107 154 40 138 115 47 7 63 127 64 18 27 123 17 73 3 13 75 101 79 157 103 59 43 38 86 106 135 69 24 81 105 15 65 153 133 14 80 99 121 71 33 93 160 119 57 124 156 48 144 12 58 28 29 96 46 94 151 92 118 23 67 76 128 44 109 21 68 60 143 31 155 41 139 126 136 116 97 6 56 117 62 9 95 5 39 132 45 49 25 104 113 8 77 36 72 61 42 134 70 114 > 44 1 -0.08 10 -0.29 11 -0.05 12 -0.29 13 -0.15 14 -0.15 15 -0.14 16 0.37 17 -0.15 18 -0.15 19 0.14 2 -0.65 20 0.33 21 -0.15 22 0.33 23 0.04 24 -0.11 25 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.66 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 47 0.15 48 0.15 5 -0.18 54 0.15 55 0.15 56 0.15 57 0.15 58 0.5 6 0.28 7 -0.14 8 0.14 9 0.1 > 7.4 > 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 cation 3 2 3 31 anion 5 1 5 20 22 23 rings 6 22 23 27 28 29 30 rings 6 4 6 7 9 10 11 rings 6 7 9 13 14 17 18 rings > 31 > 0 > 1 > 2 > 0 > 0 > 1 > 1 > 0392E4DD00000002 > 79.2195 > 45.821 > 10319926 262 18272936003549290177 10928967 22 17749104465713937994 11443803 9 17824270517839610772 11545043 162 17917438600788852110 11991303 11 15938922286661420421 12107183 9 18047759204345297801 12128747 34 17846214406305185944 12422481 6 18044095653050108813 12925494 130 18198903605086697673 13692114 37 17393580520647656637 13782708 43 17561365084776242975 14251740 57 18409165494194164206 14347332 77 18335420205847377367 15001296 14 17969218022362054123 15183329 4 17894628188821354503 15419008 42 17753020866356741975 15448158 6 17903922145763035478 17134984 74 16733549449907106266 17844677 252 18201720651959674835 17857418 61 17968090967013783927 1813 80 17530679901072125612 21033648 29 17346594162327923456 21703447 108 18196092363902313489 23559900 14 18339080505794509269 3004659 81 17967535709204514878 3882209 13 16693549380541219263 3886686 26 18124876755495251531 5104073 3 18131073705644226137 513532 50 18410294740207409010 59682541 52 14851870478895620295 > 620.11 17.18 3.85 2.12 14.31 0.42 -1.05 -7.95 -3.2 2.28 -0.11 -4.24 0.68 -1.16 > 1323.647 > 346.2 > 2 5 10 $$$$