191899 -OEChem-10101915233D 54 56 0 1 0 0 0 0 0999 V2000 -4.4876 1.4034 -0.6080 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 0.4855 0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 0.9856 -0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 2.7817 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 -1.6203 -0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 3.1077 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -2.9612 0.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -1.6491 1.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 1.8474 -1.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8719 1.2039 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -3.6492 -1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 2.4885 -0.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 2.4293 0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 -3.7458 0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 0.7841 -0.6748 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3183 -0.5165 -0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9513 1.9775 -0.1682 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8016 -0.6547 -0.0437 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4517 1.6809 -0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3432 -1.7754 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 2.6952 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 2.7267 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 2.5767 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 2.6385 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 2.5218 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 -0.1336 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -0.4120 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -1.0242 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 -2.5349 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -1.6232 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -2.2355 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 -4.2174 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -5.5813 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 0.7112 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -0.5500 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 2.2512 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -0.8296 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 1.5783 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 0.2077 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -1.6032 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 3.2689 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -3.7108 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 2.8182 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 2.5623 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 2.6605 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1857 2.5343 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 0.2602 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 -0.8061 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -1.7873 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 -2.9359 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -4.3563 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -5.5239 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -5.9341 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 -6.2896 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 20 2 0 0 0 0 11 32 2 0 0 0 0 12 23 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 13 46 1 0 0 0 0 14 29 1 0 0 0 0 14 32 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 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 24 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 191899 > 1 > 1 78 4 217 145 77 165 376 338 264 186 422 184 359 277 377 267 305 128 406 247 197 445 98 103 173 137 3 283 266 71 67 409 333 341 411 353 121 146 209 413 441 372 279 231 405 289 150 373 89 294 350 307 280 24 396 124 367 335 442 379 276 68 290 64 232 355 194 84 257 431 356 164 134 344 268 166 365 157 33 139 147 163 261 308 244 116 178 94 351 105 328 144 112 87 374 221 420 325 437 239 185 249 91 224 424 368 320 348 73 199 318 402 330 253 400 394 242 398 101 417 262 448 233 191 273 347 337 97 246 432 315 281 216 421 295 375 237 230 122 288 192 79 117 93 175 364 110 228 108 349 223 433 176 408 45 345 109 389 272 369 339 293 299 371 70 162 309 435 248 43 296 214 195 282 83 234 412 342 336 236 151 207 259 263 415 39 167 58 286 419 196 382 205 362 26 30 287 322 304 171 327 383 428 440 254 114 380 31 274 385 35 106 21 133 179 302 444 49 95 189 381 423 80 395 284 100 158 2 438 388 115 174 76 54 384 18 227 14 390 241 72 225 238 265 404 360 393 370 86 436 96 12 391 334 397 323 316 202 219 180 245 326 85 44 250 278 141 213 271 37 447 60 297 211 57 416 36 130 13 188 88 181 392 125 285 260 201 142 113 66 321 314 387 443 222 99 346 208 148 47 9 439 63 378 358 7 129 172 107 303 426 269 155 418 403 204 434 42 425 363 10 449 153 298 361 170 193 51 243 149 74 138 46 131 210 414 28 34 104 311 235 329 317 82 126 11 427 135 240 56 354 319 310 340 152 65 252 215 48 256 159 183 38 218 160 92 123 430 446 301 40 429 343 102 29 357 52 32 62 324 118 25 50 200 306 41 212 59 190 401 229 156 203 352 291 220 187 17 331 407 119 386 140 5 182 313 61 292 300 75 22 206 81 251 177 27 169 198 143 136 226 275 23 410 55 255 127 161 53 132 258 19 366 6 120 270 332 312 154 69 20 8 16 111 399 15 90 168 > 46 1 1.45 10 -0.65 11 -0.57 12 -0.62 13 -0.76 14 -0.55 15 0.28 16 0.28 17 0.28 18 0.34 19 0.56 2 -0.56 20 0.66 21 0.08 22 -0.15 23 0.16 24 -0.15 25 0.51 26 -0.01 27 -0.15 28 -0.15 29 0.12 3 -0.68 30 -0.15 31 -0.15 32 0.57 33 0.06 39 0.4 4 -0.36 40 0.4 41 0.4 42 0.5 43 0.15 44 0.15 45 0.15 46 0.42 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.37 6 -0.68 7 -0.65 8 -0.57 9 -0.65 > 9.2 > 20 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 20 anion 6 12 21 22 23 24 25 rings 6 2 15 16 17 18 19 rings 6 26 27 28 29 30 31 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 4 > 0002ED9B00000001 > 88.6215 > 101.666 > 107951 10 17676202468932910081 11014199 57 17545321238215009046 11513181 2 18202282472427011806 12156800 1 17328088269525963659 12677640 9 17982462791545345347 12788726 201 17917714539769879929 13122387 1 16899332339969297851 13402501 40 18411702097441211591 14028597 1 17702960119772614881 14114211 80 18272099283738012699 14117953 113 17328857699752805772 14251757 5 18339929341107408218 14279260 333 18409450272528272110 14790565 3 18339366271006140137 14931854 50 18410568479277860325 14932702 115 18127139782295881032 15001296 14 18335139782631407648 15297060 5 18200883889425227048 15320467 1 18338518654593378470 16112460 7 18200888270281631337 16719943 64 18411418418830130538 17627616 140 17760940536747107718 19311894 1 18195810893452750178 19930381 70 18050283661905406203 20028762 73 18126844898652629878 20764821 26 18268999686917347447 20775438 99 16833706309608529463 20775530 9 17619064375183295595 23559900 14 18270391819073406360 3383291 50 18269267023515814899 354706 132 17312829290105582318 45266715 3 17768771546776475029 463206 1 17834680770206524419 469060 322 16660645201871897855 474144 1 17969486131094565762 5265222 85 18409453613327357821 5309563 4 17186721061481908287 6433294 58 18411418448984559480 70251023 43 17337577303961220879 > 609.34 10.33 6.27 1.26 5.47 7.02 -0.17 -3.91 2.45 -1.27 -0.57 -0.48 -0.51 -0.17 > 1289.625 > 339.9 > 2 5 10 $$$$