11597698 -OEChem-09042101263D 44 44 0 1 0 0 0 0 0999 V2000 1.7067 -1.9155 1.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -0.4240 -0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -3.7665 -0.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 -1.0307 0.6996 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 -2.8402 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -2.5511 -0.7207 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6072 0.6383 0.4716 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4076 -1.5851 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 2.0154 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 -1.9342 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -1.6233 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 0.4104 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 2.2938 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 -0.6788 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 1.9284 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 2.9089 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 2.1851 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 3.1655 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 2.8037 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -3.3323 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -3.5490 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -2.0872 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 0.5963 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.8776 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -1.0849 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 2.8031 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 2.0973 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -2.6204 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -2.4622 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -0.3099 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 0.4105 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 1.1918 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -0.5555 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 0.0129 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -0.1553 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -4.2565 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -4.4055 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 1.4512 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 3.1918 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 -1.5271 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4618 -1.6844 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 1.9023 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 3.6457 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 3.0017 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > 11597698 > 0.8 > 1 164 271 326 158 150 118 192 22 374 171 371 242 108 375 178 266 112 153 268 146 148 224 342 23 50 362 101 35 84 189 145 58 169 344 231 38 304 98 92 9 59 290 73 143 88 357 257 211 77 131 229 142 66 291 335 5 26 278 349 317 235 52 128 236 122 93 197 21 284 337 274 245 217 280 333 319 14 303 34 109 168 368 364 228 302 234 82 187 330 230 75 48 195 343 313 233 255 10 237 37 232 43 17 144 208 140 176 289 54 36 107 95 196 286 299 125 94 138 39 69 12 135 296 281 159 130 181 352 89 251 264 72 262 324 358 206 105 42 239 285 53 28 120 316 55 44 166 127 249 137 363 65 287 243 295 18 227 194 7 78 200 114 70 345 356 216 191 339 353 119 300 338 309 62 160 40 198 250 129 184 6 220 104 277 177 332 350 221 91 370 64 226 323 33 132 123 11 56 175 308 298 223 74 312 8 149 185 336 321 322 154 121 247 67 113 15 310 366 157 102 190 86 348 96 213 30 252 305 165 85 346 359 126 24 25 373 68 210 183 347 136 253 256 270 205 103 329 180 46 275 80 167 258 81 334 31 327 328 254 156 139 87 3 155 115 207 19 288 273 152 45 60 314 116 97 173 47 124 106 354 32 219 141 276 361 294 269 162 2 151 320 351 117 372 76 57 13 360 90 179 238 218 355 341 147 340 215 174 263 199 111 186 293 20 83 182 71 110 306 244 246 79 260 248 222 49 240 134 283 163 201 367 41 61 265 4 241 297 193 282 204 133 202 99 259 63 225 292 212 188 369 161 365 318 27 29 214 261 267 209 16 311 272 325 100 315 331 172 203 51 301 279 170 307 > 25 1 -0.57 11 0.57 13 -0.14 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 3 -0.99 30 0.37 36 0.36 37 0.36 38 0.15 39 0.15 4 -0.99 40 0.36 41 0.36 42 0.15 43 0.15 44 0.15 6 0.33 7 0.3 9 0.14 > 9 > 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 13 15 16 17 18 19 rings > 19 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 00B0F78200000001 > 22.6108 > 35.522 > 104564 63 18409448089713811548 10708813 3 17981048827595604857 13075007 39 17679888147915614995 13140716 1 18120650494421781458 14178342 30 16395189736084744528 14251757 17 17823398428539509893 192875 21 15384131241598056652 20621476 7 18410296934476378307 20905425 154 18410578340427715607 3014063 31 18339365163093910317 5282274 181 17979934721690348409 5283268 108 18265625299096542395 5939293 188 18196373847310053529 7832392 63 17691687114076720470 > 370.2 5.64 5.19 1.1 4.54 0.42 -0.09 1.25 1.79 -0.14 -0.57 -0.05 -0.28 0.08 > 734.005 > 219.7 > 2 5 10 $$$$