516 -OEChem-03282406253D 32 31 0 1 0 0 0 0 0999 V2000 1.9631 -1.5521 0.2214 P 0 0 2 0 0 0 0 0 0 0 0 0 3.4399 0.9594 -0.1852 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3721 1.7416 1.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -0.8185 0.8605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -0.4028 -0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 -1.9339 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6346 -0.8120 0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -2.5336 -0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -2.2360 1.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 0.4279 0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 1.5134 -1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 1.9297 0.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 1.2625 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3513 0.4563 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 0.4418 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 2.4996 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -0.1351 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 -0.8085 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -0.3453 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 1.0938 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 1.0353 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 0.1617 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 0.6475 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 -0.8481 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 3.1468 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 2.2348 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 3.1066 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 2.2908 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -2.7370 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 -3.3943 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 1.0792 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 2.3915 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 6 29 1 0 0 0 0 7 18 2 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 516 > 0.8 > 1 53 303 380 367 13 150 202 26 267 259 321 240 185 14 67 97 286 254 156 10 113 348 32 359 220 51 33 260 287 80 295 208 9 318 210 189 19 40 347 378 124 182 152 66 131 276 15 24 364 345 63 279 234 175 157 180 118 277 309 71 3 211 87 340 204 249 72 314 155 294 111 6 332 237 89 195 349 38 313 316 300 16 272 140 381 201 265 166 73 308 74 179 235 126 247 233 278 304 37 344 284 366 183 129 27 141 106 365 46 377 299 148 283 55 333 224 123 34 227 368 23 64 68 238 135 215 29 61 363 250 41 322 186 76 248 209 310 153 336 184 119 43 107 382 328 257 236 115 50 311 56 144 354 146 35 117 139 199 239 45 188 172 352 2 262 171 320 273 39 225 91 212 162 270 25 242 4 350 110 103 170 346 376 11 214 58 291 20 151 312 5 221 132 355 77 371 331 258 226 280 22 256 133 181 264 317 243 125 373 319 86 229 8 361 17 338 18 213 21 82 138 293 342 173 70 360 48 285 54 205 197 315 275 85 306 330 251 94 47 323 327 65 12 375 109 59 174 263 207 374 334 193 372 28 93 176 99 288 206 31 104 120 52 298 145 69 281 252 178 187 343 116 244 112 30 370 128 92 62 198 102 358 142 161 154 149 194 57 60 297 79 296 268 83 325 147 337 49 42 230 105 301 158 222 137 177 160 203 339 190 98 351 101 88 163 191 329 369 362 168 307 216 114 253 223 292 78 36 305 75 219 169 81 217 335 241 245 231 127 290 255 302 7 121 282 357 228 84 134 324 261 136 341 143 271 165 326 100 130 167 122 108 192 356 353 159 274 96 218 266 379 44 95 90 232 269 246 200 164 289 196 > 21 1 1.51 10 -0.77 11 -0.77 12 -0.7 13 0.28 15 0.06 17 0.28 18 0.66 2 1.51 28 0.4 29 0.5 3 -0.68 30 0.5 31 0.5 32 0.5 4 -0.55 5 -0.54 6 -0.65 7 -0.57 8 -0.77 9 -0.7 > 8 > 11 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 18 anion 4 2 10 11 12 anion > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000020400000001 > -23.4459 > 55.934 > 10980938 120 18338518543382878824 11715629 250 18337391526383742692 11759241 127 18260268555227668245 12173636 292 18057885741150651241 124424 183 11674879987415482335 128620 24 17989487433014394208 12932764 1 17970637285524762747 17349148 13 17603583062369298562 17492 89 18335979749328172307 18186145 218 18262803938926153166 19050596 39 18338233760959441219 21501502 16 18338515244504961417 21524375 3 18408886269779894306 21618674 54 18341891840561448791 23402539 116 17967806154504696772 23557571 272 18131362898624738364 23559900 14 18266446616564525682 312423 11 18337115566092247155 474 4 18040441026812809844 58051976 100 18120655734572071791 58051976 378 18272646857201917375 6333272 397 18187087307919993100 > 319.44 9.07 2.59 1.13 0.82 0.24 0.09 -0.6 0.47 0.41 0.25 0.19 0 -0.96 > 590.528 > 202.4 > 2 5 10 $$$$