65280121 -OEChem-04182404003D 41 43 0 1 0 0 0 0 0999 V2000 -1.4770 -2.4674 -0.8931 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -0.7625 0.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -1.8824 -0.8899 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -0.9961 0.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4255 -0.2748 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 0.5084 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4176 1.2251 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -1.0129 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -0.8012 0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3921 -1.5702 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -1.5087 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 0.6784 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 -0.8264 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -1.0230 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 1.1292 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 1.5862 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2308 -0.8298 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 2.4878 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 2.9447 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 3.3956 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 -0.7826 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1564 0.5155 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5894 0.5624 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 1.7521 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 1.7139 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -1.2456 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -2.6243 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -1.1610 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -1.9346 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 -1.5558 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 0.1750 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -0.3096 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -2.0298 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 0.4379 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 1.2656 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2263 -0.9754 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1877 0.1798 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -1.5486 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 2.8389 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 3.6513 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 4.4534 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 11 2 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 65280121 > 0.8 > 1 82 168 173 59 56 100 143 18 197 129 30 189 158 54 5 134 176 174 172 200 51 167 136 44 201 17 187 71 164 130 33 31 94 108 207 152 139 26 12 190 128 85 159 60 106 138 69 50 66 196 88 171 147 102 83 193 209 67 205 7 182 121 123 45 151 156 80 157 77 90 149 116 47 131 3 135 16 183 204 161 163 166 154 119 57 160 39 110 52 146 68 41 112 13 140 185 137 25 109 142 148 91 144 21 95 124 4 122 79 62 10 55 162 127 150 188 36 191 76 170 22 165 89 125 81 2 178 73 101 61 46 186 141 9 111 177 117 58 15 199 103 198 84 64 194 133 202 37 78 195 184 14 72 23 48 11 203 70 43 98 6 87 208 8 120 97 179 99 107 65 114 86 153 53 132 145 181 155 42 35 27 206 63 118 19 96 192 20 126 49 34 93 113 28 74 92 38 24 29 115 104 169 175 180 75 105 32 40 > 29 1 0.18 10 0.18 11 0.2 12 -0.14 13 0.27 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 0.1 23 0.1 24 0.1 25 0.1 29 0.36 3 -0.51 34 0.15 35 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 5 -0.01 6 -0.2 7 -0.2 8 0.43 9 0.41 > 7.6 > 7 1 17 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 3 2 3 8 cation 5 1 2 3 8 11 rings 6 12 15 16 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03E4187900000001 > 27.5749 > 35.521 > 10366900 7 17240475927877450683 104564 63 18191302667849592089 12011746 2 18337104575634842725 12166972 35 18202562917143638763 12553582 1 18336250285101859458 12788726 201 18261955120824655114 13583140 156 16126950027492926746 14347329 18 16517065356147844445 14790565 3 18335427854709825756 14955137 171 18339100236347058315 15048467 5 16805609148542280134 1601671 61 18339361868358394907 17492 89 18052534662502506679 17980427 23 15769506390683705706 18769570 83 18261112933176760626 20197701 30 9655576275684674014 20671657 1 18265057010340431925 21285901 2 18128544764797988366 21304303 64 17240777228227904452 22094290 62 18409447024978478243 23402539 116 18413668002667719926 23557571 272 18270408179325522870 23558518 356 18048312537983702611 23559900 14 17561077042868526154 3084891 8 18196937660578801478 350125 39 18192159398246441563 352729 6 16603498351364130674 59755656 215 18199194997359939534 6328613 192 18410579500174913044 68521 5 18336268942729521260 7164475 11 17910663599418381071 7832392 63 18338791312360770731 81228 2 18192451696619391682 9981440 41 17330545961181484201 > 400.5 9.94 3.3 1.1 4.47 2.54 -0.08 -3.76 -1.36 0.19 -0.29 0.02 0.08 0.06 > 816.397 > 234.5 > 2 5 10 $$$$