16189039 -OEChem-05062403043D 48 51 0 0 0 0 0 0 0999 V2000 1.6202 -1.9003 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 -2.9470 0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 2.1396 -0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -1.7421 -0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -2.7839 1.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -1.5541 1.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 1.0183 0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -0.9147 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 0.5376 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 1.1514 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 -3.5755 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 2.5282 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -2.7403 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 -4.0654 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 1.2708 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1983 -1.4714 -2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 0.4291 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 3.2508 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 2.6246 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 3.1422 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -2.9141 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 1.0553 2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 2.4094 2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 -1.0750 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 0.2343 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 0.7975 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 1.9964 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 3.0984 -2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 -1.0798 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -1.2464 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -4.4320 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -3.0030 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -4.7129 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -4.6603 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 0.8122 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6877 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -2.3660 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -1.1710 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 -0.6240 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 4.3102 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 3.1960 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 4.1993 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 0.4855 3.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 2.8959 3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 0.3990 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 2.8896 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 4.0291 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 3.2523 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 20 2 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 16189039 > 1.2 > 1 5 309 338 173 16 210 229 133 25 283 148 9 49 319 250 139 11 36 269 17 238 51 153 219 179 327 348 314 322 69 237 276 167 15 93 58 23 176 151 347 239 48 132 349 288 29 63 165 170 235 113 18 193 225 128 251 77 308 280 120 24 188 174 142 206 211 233 54 312 166 21 19 248 147 111 183 156 97 304 223 89 182 297 125 196 274 121 216 114 159 76 306 106 303 4 177 65 116 259 332 200 301 40 56 46 137 201 195 99 42 161 197 101 268 158 31 112 230 83 346 26 149 2 209 20 344 80 270 231 27 59 60 226 39 28 129 6 81 85 198 234 119 74 171 130 50 242 282 78 266 178 236 100 277 295 323 3 53 79 22 62 289 255 241 285 194 286 7 287 342 38 213 317 267 325 202 164 96 90 135 84 264 30 294 82 313 184 123 32 35 340 258 224 67 290 263 44 110 331 189 143 310 252 326 88 91 55 336 160 244 204 71 52 227 191 8 169 102 134 168 185 150 315 105 145 335 108 228 218 144 281 279 284 10 271 94 329 246 300 247 302 103 291 316 330 12 318 126 107 262 127 199 118 298 157 146 70 47 203 34 217 243 72 299 205 261 265 215 124 253 296 140 305 212 245 190 66 138 98 37 43 249 240 95 278 172 155 122 328 104 14 256 207 257 192 341 57 208 320 41 115 154 131 337 13 109 186 73 86 75 307 61 222 333 254 339 87 68 33 275 187 92 136 273 260 221 163 272 64 152 293 292 45 345 334 343 321 141 311 175 324 220 181 232 214 162 180 117 > 34 1 -0.28 11 0.06 13 0.57 14 0.18 15 -0.15 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 0.48 25 0.29 26 -0.15 27 -0.04 28 0.18 3 -0.02 35 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.34 7 -0.41 8 0.44 9 -0.14 > 7 > 6 1 2 acceptor 1 7 acceptor 5 1 5 6 21 24 rings 5 3 7 25 26 27 rings 6 10 12 17 20 22 23 rings 6 9 10 12 15 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F7066F00000001 > 56.9747 > 30.475 > 10708813 3 17047382710209598851 11370993 70 18266441131885792781 12156800 1 16672681654477292132 12788726 201 17631739249124032953 13122387 1 17835520414574201228 13617811 41 18191563411795216917 13761468 95 18047217390231805300 13965767 371 15824095661244685691 17093844 170 16395486174690454401 192875 21 17693924212032787139 19930381 70 18118682124096035917 20715895 44 17903899077572251245 20764821 26 17617912052600484311 20775438 99 16331846368566229214 22749437 52 17909817744021071859 238 59 18117571621314191560 25265897 201 14254303192121487885 3493558 16 17833263117815184445 35225 105 17905085690582298166 463206 1 17398970747411286709 469060 322 17611209412384868298 > 538.69 6.2 5.57 2.31 1.98 2.48 -0.45 -4.07 2.42 1.56 1.06 -0.21 -1.37 -2.1 > 1175.935 > 294.4 > 2 5 10 $$$$