51880873 -OEChem-04192407423D 43 46 0 1 0 0 0 0 0999 V2000 -5.9698 0.2891 0.6402 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 -2.6259 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 -4.1993 0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 0.3789 1.3368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 0.1250 -0.8342 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 2.5417 -0.1373 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 1.7176 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 3.5570 -0.8967 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 3.4068 -0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 2.3383 0.1639 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3028 -1.2946 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -2.0848 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 0.8535 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 -2.6630 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -1.9085 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 3.1287 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 -3.5614 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 -3.0027 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 -3.7547 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -3.6021 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 2.3001 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 1.8153 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 2.4817 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 0.6768 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 2.0099 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 0.2050 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 0.8716 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 2.7247 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -1.5629 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 -1.5113 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 0.6078 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.2070 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 2.7873 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 3.0149 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 4.1953 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -3.1381 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -4.4631 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -3.1148 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -4.3950 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 3.3710 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 0.1316 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 2.5390 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 -0.6840 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 31 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 7 21 2 0 0 0 0 8 9 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 M END > 51880873 > 0.8 > 1 23 26 151 158 269 201 270 51 35 86 271 68 267 10 27 98 240 180 224 281 228 21 64 206 273 276 195 18 264 46 65 20 54 59 125 40 120 114 209 93 260 196 259 193 232 60 71 169 254 256 11 245 185 106 82 43 5 121 126 2 226 250 78 34 131 3 258 45 236 105 219 229 107 249 56 79 39 29 175 143 210 49 182 32 57 199 28 150 220 217 266 58 170 149 88 272 4 168 134 55 118 181 90 14 137 257 72 278 189 111 22 17 263 100 243 211 119 16 246 153 166 188 113 13 216 103 15 129 184 192 159 37 61 91 73 227 30 208 75 76 197 147 94 277 191 274 19 67 127 244 136 251 138 222 108 62 212 69 262 156 117 47 177 275 265 280 279 241 203 110 248 85 128 252 167 12 38 53 152 237 162 124 36 41 221 132 80 218 31 130 179 261 7 87 255 104 50 135 207 190 268 142 173 225 183 25 223 115 204 202 235 139 63 92 101 200 42 24 172 99 230 148 84 6 198 33 215 239 178 83 102 146 141 171 109 205 144 97 74 77 44 231 176 52 133 174 145 161 96 140 163 282 89 81 194 213 112 186 214 160 8 157 233 123 234 154 9 238 164 66 187 116 242 155 165 48 247 70 122 253 95 > 34 1 -0.18 10 0.32 11 0.44 12 -0.14 13 0.57 14 0.08 15 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.56 21 0.46 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.36 31 0.37 32 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 0.58 7 -0.71 8 -0.42 9 -0.23 > 6.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 9 21 cation 5 2 3 14 17 20 rings 5 6 7 8 9 21 rings 6 12 14 15 17 18 19 rings 6 22 23 24 25 26 27 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0317A3A900000001 > 53.8227 > 45.827 > 10316853 100 18410022047984930171 104564 63 17693101077493041796 1100329 8 18411418384839709310 114674 6 18338801109043919048 11513181 2 17916313920468820790 12038231 1 18410295843164561143 12422481 6 17978542989452416115 12553582 1 17331692240718318221 12788726 201 17404311088319158325 13122387 1 18411135848509957543 13140716 1 18340480188196495408 13402501 40 18337398123453333852 1361 2 18409450306507734769 138480 1 17906452121479360114 14117953 113 17549819985161922687 14866123 147 18337656548306444602 15338160 23 17551200276299050544 16728300 4 17390484330600642154 17138139 8 17485050284926455749 19591789 44 18410578357702484695 19930381 70 18192714441043257705 20764821 26 18264494069077100711 20905425 154 17832993741338333014 21197605 99 18198348544999294079 23558518 356 18123185972382836959 23559900 14 17757833325212729005 3052486 1 18265059218153790012 3298306 158 18336827494515287709 338550 245 18193282012449970509 373842 8 18048606103884085075 445580 102 17760650265576667367 463206 1 18343018934885898773 5309563 4 18266183820812100205 6433294 58 17761212120360991757 653340 110 17766550631444809496 7226269 152 15888557472771849004 9896288 288 16974761054750732802 > 515 8.01 6.35 1.14 8.84 2.8 0.06 -2.83 1.66 -3.05 0.13 -0.41 -0.02 0.86 > 1115.19 > 283.4 > 2 5 10 $$$$