5158593 -OEChem-04262412173D 38 39 0 0 0 0 0 0 0999 V2000 -2.7776 1.6748 0.9841 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 3.4680 -1.3393 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -1.8267 -0.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -2.5326 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -0.8712 1.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 1.8583 -1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 0.8983 -0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 2.2471 -0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 1.2003 0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9021 -0.5692 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 -0.6234 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 0.6252 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 0.5238 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 -1.6690 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 1.0737 1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -1.7363 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 2.1393 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -0.0799 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.0772 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -2.8943 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 -0.4814 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -1.6537 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 -1.8485 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3045 -1.7438 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 -1.5204 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 -2.6282 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 0.4559 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 2.1167 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 0.9873 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 0.1119 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 3.0994 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 0.5819 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -2.7993 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -3.8591 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -2.8234 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 -0.0168 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 -2.2785 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -2.5948 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 17 2 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 16 2 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 19 2 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 19 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 5158593 > 0.8 > 1 236 154 350 86 203 275 199 158 205 258 248 122 46 349 174 97 269 17 272 200 16 300 277 338 225 318 214 324 363 81 316 127 254 190 289 315 65 266 18 194 207 268 334 271 83 209 187 355 221 61 328 291 298 70 55 286 75 329 15 89 197 144 232 26 260 257 24 323 204 348 274 100 359 116 213 319 246 220 43 51 143 352 106 112 105 265 343 72 217 210 282 296 313 128 157 347 131 279 161 35 259 345 164 233 180 41 304 31 189 218 185 57 356 301 56 320 152 183 155 354 234 310 77 302 45 252 135 306 109 101 357 278 219 91 80 39 230 281 308 344 321 216 96 339 267 211 138 285 247 238 192 132 201 59 288 95 312 134 102 346 358 148 341 212 198 336 37 292 182 156 231 66 322 166 224 125 84 79 176 123 305 250 98 186 58 88 124 251 332 175 270 40 168 228 78 142 146 90 170 333 351 303 82 160 309 23 140 326 317 314 177 126 193 261 255 227 215 287 118 14 353 52 237 71 53 327 34 179 99 167 325 162 29 139 297 226 117 133 361 27 284 235 196 206 362 244 169 337 242 119 191 283 249 188 149 111 280 335 114 69 68 293 243 178 76 50 150 113 171 208 340 342 165 181 223 330 202 360 103 38 110 153 67 263 299 256 21 73 253 11 42 184 147 276 331 93 12 173 36 44 241 290 295 8 294 159 151 163 74 145 195 48 229 262 222 87 85 107 13 10 240 63 49 121 92 172 239 6 20 28 115 94 245 137 25 60 273 264 47 129 108 307 7 62 136 141 130 19 3 120 311 33 64 104 4 5 22 30 54 2 32 9 > 29 1 -0.08 10 -0.18 11 -0.09 12 -0.14 13 0.1 14 0.18 15 0.18 16 0.81 17 0.5 18 0.05 19 0.71 2 -0.38 20 0.28 21 -0.15 22 -0.15 23 -0.01 3 -0.43 30 0.37 31 0.37 32 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.28 6 -0.57 7 -0.49 8 -0.43 9 -0.43 > 8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 10 11 12 13 rings 5 5 18 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 004EB6C100000001 > 56.4344 > 47.249 > 12107183 9 18265623091288595953 12422481 6 18267314123033794449 12553582 1 18334566980239248140 12633257 1 18060702792561182360 12788726 201 18130244708384977336 12839892 36 18201725054844822663 13551218 46 18336267855522611915 14840074 17 18408891719486627500 15403338 16 17677605372312792867 15420108 30 17987518101011359871 15537594 2 18334303076036879988 16110190 28 18412542124583269306 1813 80 17967543350109479612 19319366 153 16752970364649294631 20261772 1 18411979135811865386 20554085 129 17131557112176615401 212916 134 17489312949504344441 22182313 1 17979922613955748269 22950370 63 18187372038128739784 23559900 14 17488764353290000140 23598288 3 17972017172712684168 351380 3 18333449824965006594 465052 167 18187942676331895601 5104073 3 18270689765512603737 56633871 153 18341610369679882030 7064713 232 18059856142721686731 7097593 13 18195528327184788997 7970288 3 18114177536362573538 9862522 239 18269548347904750661 > 442.61 11.78 3.47 1.47 7.79 0.77 0.04 -3.87 6.12 -0.56 -1.86 -0.66 -0.31 -2.16 > 913.311 > 257.7 > 2 5 10 $$$$