53299881 -OEChem-04242400193D 61 65 0 0 0 0 0 0 0999 V2000 2.5147 -0.9224 1.6543 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -2.4138 2.6537 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 -0.3795 2.4158 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 0.7124 1.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 -0.4095 -2.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 2.2850 -0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 2.9026 0.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -0.5206 -1.9115 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 4.0226 0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 0.5144 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 1.6411 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 2.7424 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 1.3234 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 0.9412 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 3.1207 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -0.8474 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 0.2140 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 2.7220 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.6976 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 -0.9305 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 0.8399 -1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -1.7652 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 0.1915 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -1.2464 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 0.0734 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 -2.2138 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 -3.0820 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 0.0688 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 -1.3750 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7693 -1.2042 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -2.5633 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 -2.3288 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 -3.4811 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 -0.6791 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 0.7044 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8511 -0.7914 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0130 0.5923 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 -0.1557 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 2.9823 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 3.3816 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 4.1845 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 2.5491 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 2.8694 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 3.6435 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 1.3391 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 -1.1359 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -0.5444 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 0.9395 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6052 -3.0898 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -3.8156 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 4.6996 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 4.3822 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2866 -1.3187 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 -2.8733 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 -3.3116 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 -4.5060 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -1.1849 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 1.2814 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -1.3739 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 1.0835 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -0.2439 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 19 2 0 0 0 0 5 23 2 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 18 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 23 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 20 26 2 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 32 1 0 0 0 0 26 49 1 0 0 0 0 27 33 1 0 0 0 0 27 50 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 37 2 0 0 0 0 35 58 1 0 0 0 0 36 38 2 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > 53299881 > 1 > 5 270 259 302 241 203 235 248 6 234 97 207 304 309 94 112 277 193 245 186 88 231 139 182 84 166 40 36 261 192 113 128 17 38 262 284 222 86 237 157 68 227 205 25 268 155 91 315 103 295 256 76 273 71 99 177 132 303 154 242 305 32 78 195 174 221 22 98 58 255 95 280 73 266 52 163 214 278 179 216 59 293 118 191 119 183 158 57 250 312 50 246 14 239 135 276 24 215 170 320 149 275 173 314 229 271 220 111 143 279 206 137 301 66 230 307 122 172 226 115 291 189 317 138 265 80 3 18 218 109 296 90 178 127 318 210 123 308 131 285 272 267 67 120 92 199 77 243 316 204 274 134 72 240 136 96 198 282 260 311 56 85 217 286 281 124 8 287 27 79 288 102 190 180 247 257 62 208 225 13 142 223 171 219 145 151 299 209 264 165 146 60 283 47 87 249 176 269 93 39 212 300 292 26 89 168 253 133 23 213 263 42 202 7 185 54 233 310 121 153 306 65 114 53 232 74 30 224 81 107 187 34 290 297 251 33 104 244 48 258 200 252 156 51 69 61 116 289 144 20 141 238 194 161 41 35 169 110 129 313 11 148 150 44 106 294 164 49 319 2 100 162 82 19 188 175 228 130 29 15 108 126 31 12 4 105 147 117 152 45 37 254 298 196 70 197 10 83 159 160 184 125 16 1 75 64 46 201 140 55 236 63 167 21 28 101 9 211 43 181 > 56 1 -0.34 10 -0.05 11 -0.09 12 0.18 13 -0.18 14 -0.24 15 0.3 16 0.05 18 -0.07 19 0.72 2 -0.34 20 -0.15 21 -0.3 22 -0.14 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 1.16 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 43 0.27 44 0.37 45 0.15 46 0.27 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.4 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 61 0.15 7 -0.73 8 0.03 9 -0.88 > 9 > 14 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 5 6 10 11 14 18 rings 5 8 13 17 20 21 rings 6 16 22 24 27 31 33 rings 6 17 20 25 26 30 32 rings 6 28 34 35 36 37 38 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 032D4AA900000005 > 83.9095 > 71.221 > 10032420 55 17967522480932200193 11007060 377 18334584585516371032 11135926 11 18338513015881541965 11488393 25 17629491786989887790 11828532 37 17974293428551155743 12107698 1 18335142033452564573 12166972 35 17894636980429511892 12422481 6 17561089106898488380 13782708 43 17749391519784873307 14040221 299 18188220870207728907 14117953 113 18201143461066423055 14279260 333 18261108539800484514 14856354 85 18411422855943213679 14955137 171 18413107285833152056 15183329 4 15068340112248570464 15297060 5 18059853909481072331 16112460 7 18200604720798975016 19311894 1 18269832193624755359 22393880 68 18335414660659943981 3178227 256 18336559295118841913 3383291 50 18409729590877642370 392239 28 18338247080286145551 6669772 16 18046624779065964632 7226269 152 18343295994303796524 > 728.54 14.16 3.75 1.93 8.81 1 0.24 -1.65 1.92 -2.96 0.11 0.01 -0.98 0.4 > 1632.007 > 386.4 > 2 5 10 $$$$