446922 -OEChem-12242200573D 34 33 0 1 0 0 0 0 0999 V2000 1.3852 -0.5615 -1.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 2.4833 1.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 3.0316 -0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -1.4946 -1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 1.1727 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 0.2747 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.3700 1.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 -1.5595 0.9699 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 -0.0917 -0.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 0.9745 -0.4898 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0351 0.0609 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 -1.0629 0.7746 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8966 -0.3271 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -0.4410 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -1.2415 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 2.2502 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -1.1761 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 0.0781 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 1.2892 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 0.5742 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 -0.8473 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -0.4419 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 0.2970 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 0.5611 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -0.8978 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -1.8717 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 -1.7375 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -2.2565 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 -2.9506 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 3.3252 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -1.2838 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 -2.1357 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 -1.0070 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.7048 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 446922 > 0.8 > 1 202 313 77 142 236 308 262 352 78 229 93 289 114 231 265 226 263 336 203 117 164 301 356 330 305 61 193 345 299 183 274 73 291 165 319 52 359 35 244 342 92 210 360 350 168 239 216 194 306 127 297 188 357 355 108 32 266 288 228 156 264 118 19 152 270 71 56 96 169 302 243 268 55 327 335 115 176 100 154 309 60 248 221 256 287 94 124 337 132 362 190 128 349 106 361 180 50 249 272 310 311 192 304 102 331 186 259 111 303 280 150 196 85 294 81 151 191 275 87 148 240 207 58 339 48 45 332 121 325 341 153 292 11 246 182 277 140 258 39 204 83 171 195 16 84 144 353 300 293 161 187 141 200 212 273 213 40 89 133 206 333 344 286 271 137 112 232 136 267 358 269 233 225 181 101 70 307 250 159 175 205 252 329 90 57 326 38 104 219 82 67 185 290 223 146 260 64 59 279 25 347 211 91 227 113 135 99 26 298 318 214 47 343 88 174 27 245 316 278 218 251 276 97 28 282 208 284 24 3 323 247 12 197 241 166 126 157 119 346 155 44 172 109 338 334 184 138 177 199 348 147 281 34 86 51 189 107 49 351 255 209 130 42 76 354 98 167 20 31 238 129 253 74 220 54 72 14 242 79 283 120 312 215 69 324 179 62 158 46 30 317 2 116 6 36 13 122 53 235 65 315 230 160 80 23 33 149 178 257 198 29 125 162 4 320 9 110 217 328 8 95 314 285 237 261 7 170 295 66 18 322 17 234 254 103 68 134 37 222 201 63 131 5 10 340 224 123 105 75 296 173 321 143 43 163 15 145 22 41 139 21 > 25 1 -0.57 10 0.36 12 0.33 13 0.06 14 0.57 15 0.06 16 0.66 17 0.57 18 0.57 2 -0.65 23 0.37 28 0.36 29 0.36 3 -0.57 30 0.5 31 0.37 32 0.37 33 0.37 34 0.37 4 -0.57 5 -0.57 6 -0.73 7 -0.99 8 -0.8 9 -0.8 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 1 9 donor 3 2 3 16 anion > 18 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 0006D1CA00000001 > 27.1125 > 55.885 > 10090160 65 18115864264661193748 10366900 7 18333734636994039474 11806522 49 18186802491337491398 12553582 1 18340192086001156143 13675066 3 11887664104862947702 14252887 29 18129957753114126239 14787075 74 18263360455197932638 15375462 189 18410851092473820251 15527383 91 18272376420992413673 18222031 100 17774142622111887551 200 152 18259702306823772103 20510252 161 18341332197585145987 21069387 34 15068892006713234882 21618674 54 18190738639964809602 23402539 116 18409728465010063638 23557571 272 18272658913180307436 23559900 14 18051680054436589258 23598288 3 18199456667450306373 23598294 1 18200021842286509683 25610 137 18409165527994323952 2871803 45 18335414673191131826 312423 11 18263648377147622330 474229 33 18260266382475778730 5104073 3 18340481146084791002 5283173 99 18188756255218864861 5486654 2 18334861666261281982 58051976 378 18408322190150230614 > 321.16 9.41 2.51 1.07 2.72 1.56 -0.03 -4.13 -0.6 -1.92 0.66 -0.35 -0.12 -0.35 > 630.936 > 189.7 > 2 5 10 $$$$