618 -OEChem-09032121083D 31 30 0 1 0 0 0 0 0999 V2000 3.6186 -0.7696 -0.0086 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 2.1866 0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 -0.5563 1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 2.6304 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 0.1148 -1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 0.5292 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1167 -1.4569 -0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -1.8760 -1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -1.2837 1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 -0.5306 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 1.2394 -0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5527 -0.1473 0.1388 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5874 1.2906 0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0768 -0.1931 -0.0898 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4007 0.3765 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -1.5540 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 1.5539 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -0.8720 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 1.0888 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 0.5672 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 0.6565 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -0.6674 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 -1.8848 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -2.3154 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 3.0537 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 0.0856 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 2.8519 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 0.1048 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 -0.8054 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.7472 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -2.0240 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 618 > 0.8 > 46 127 80 367 366 304 196 349 285 229 139 270 355 15 175 33 29 361 263 343 308 298 122 320 153 73 342 377 25 3 86 236 72 204 8 379 82 237 274 13 49 245 134 251 212 221 168 340 169 293 373 167 365 113 240 181 376 228 154 53 172 85 271 184 148 183 10 324 303 14 353 23 260 262 147 91 5 194 120 246 17 57 9 71 244 360 146 31 363 150 326 18 297 205 94 357 296 218 199 164 100 89 301 264 208 144 282 136 22 79 170 157 6 132 104 295 117 2 331 119 345 45 163 56 141 54 334 101 140 283 368 65 201 179 93 338 162 159 280 233 40 336 388 66 369 268 386 64 32 387 128 61 21 346 115 288 328 219 305 103 190 380 88 185 187 76 259 30 138 200 382 186 37 223 68 289 47 337 166 60 383 267 209 249 171 130 258 266 327 217 131 256 272 137 110 197 48 220 39 35 202 176 335 286 74 182 87 255 315 227 302 278 339 362 27 112 19 12 307 98 107 70 239 265 26 381 317 125 50 206 359 52 109 161 370 16 333 312 207 250 306 124 215 28 1 121 269 192 92 34 300 173 180 292 105 332 211 257 235 114 241 135 318 24 191 311 59 90 234 51 11 330 214 152 69 291 188 156 116 350 177 44 78 277 299 352 62 225 149 118 321 232 242 374 348 310 158 253 63 178 133 97 4 290 254 323 108 385 36 155 7 347 325 351 43 129 248 281 329 341 294 41 224 96 75 193 261 222 189 38 106 230 102 356 123 174 145 83 195 313 276 55 309 77 20 231 216 210 319 314 243 42 111 354 238 99 67 143 151 126 364 198 213 142 165 372 81 378 252 84 371 287 284 279 322 344 275 58 203 160 273 247 226 375 358 316 95 384 > 23 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.28 14 0.28 15 0.28 16 0.28 2 -0.68 25 0.4 26 0.4 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.5 31 0.5 4 -0.68 5 -0.68 6 -0.55 7 -0.68 8 -0.77 9 -0.77 > 7 > 14 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion > 16 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0000026A0000002E > 1.051 > 71.112 > 11806522 49 18335702767181866084 122479 349 10447927278231004085 13549 16 16732977600675491165 14123255 52 8574712386131798527 1420 369 18343306963297323231 14252887 29 18273219690349801214 15342168 16 9799698099448248147 17834072 14 18341324526673341540 17834072 8 18260821588908542549 1798214 20 18259980470354583610 1798214 55 9151172039103085182 18186145 218 17822562898191248365 19784866 170 12031796880681765195 200 152 18408038519970055774 20281475 54 18411428301460130052 20645477 70 18265897032981781087 20671657 53 18260829297694642388 21296965 67 18413671322603229321 21501925 9 18413107260437933676 22646028 28 18411702092682293279 231179 274 8430324540794634222 23402539 116 18411415085776909063 23403322 49 18334857190725927014 23526113 38 18043249252640904969 23559900 14 18337101362867904000 3086196 2 18272653411248183888 7364860 26 18268710696016978504 76465 3 18269832167991666303 9882013 296 17203323408209633302 > 280.3 8.78 2.09 1.04 0.43 0.87 0.01 -6.03 -0.62 -0.03 0.12 0 -0.2 0.03 > 522.047 > 175.7 > 2 5 10 $$$$