16194171 -OEChem-04232406213D 51 54 0 0 0 0 0 0 0999 V2000 6.2974 -0.5524 1.7031 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 1.3425 -1.5026 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7552 -1.3018 1.5469 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7475 -3.1602 1.5603 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2444 -0.5240 -1.4799 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 1.5332 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -0.2802 0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 1.0727 -0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 1.8852 0.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 1.9756 1.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 1.0001 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 1.1468 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 1.4256 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 1.3002 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 1.5199 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 0.7938 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 1.6119 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 0.9440 -2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 1.2849 2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 1.8039 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 -0.6835 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 2.1023 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -1.2773 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 -1.4335 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 0.7880 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -2.6469 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 -2.8031 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -3.4097 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 0.0327 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1259 0.2418 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 -1.1031 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8701 -2.0566 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1439 -0.7118 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0160 -1.8610 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 1.2176 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 1.3367 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 1.4811 -3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 1.3191 -2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -0.1148 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 0.2899 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 1.9604 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 1.6376 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 1.8762 3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 2.5335 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 2.8015 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 -0.9770 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 -3.1188 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5656 -3.3958 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -4.4758 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 1.9051 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8085 -2.6033 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 17 2 0 0 0 0 7 25 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 20 2 0 0 0 0 11 25 1 0 0 0 0 11 29 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 34 51 1 0 0 0 0 M END > 16194171 > 0.8 > 8 432 412 335 280 367 302 444 236 445 247 234 372 174 283 102 288 336 97 434 68 421 192 166 150 362 345 420 217 293 195 354 346 148 322 151 237 122 438 69 289 252 164 116 330 359 436 294 160 379 304 373 49 145 327 296 223 101 437 250 383 399 78 163 22 417 207 287 355 256 134 93 146 50 258 343 181 96 285 365 430 259 76 233 43 239 400 176 199 191 377 98 312 178 65 334 4 284 356 58 361 391 299 138 71 433 396 215 214 153 328 125 91 203 251 175 273 115 401 389 42 80 409 386 282 45 255 411 274 131 48 38 156 92 305 323 429 337 41 39 132 220 188 245 85 317 110 205 368 249 291 320 167 20 201 147 170 413 246 311 218 120 339 162 416 397 363 324 5 301 419 139 415 440 427 94 286 300 442 422 183 371 244 34 271 349 206 381 380 61 64 158 263 298 24 369 348 333 262 230 316 18 295 340 83 292 144 197 358 123 6 169 270 21 253 405 212 242 182 73 321 394 318 257 7 194 90 119 204 395 135 342 308 351 443 267 387 275 224 441 403 177 269 117 350 313 254 185 406 72 209 222 425 423 404 385 338 26 213 53 248 70 179 59 95 190 315 121 106 171 428 347 418 235 55 229 364 264 89 310 279 375 193 154 219 402 32 168 25 99 225 63 297 278 118 47 243 202 378 54 227 129 10 124 159 329 137 384 408 410 424 52 439 157 66 133 82 370 84 388 374 189 210 88 27 149 19 276 265 268 357 143 228 376 136 240 36 360 87 232 353 180 331 62 277 77 23 231 314 272 390 114 165 40 46 398 198 126 332 407 290 79 29 187 172 31 414 382 142 186 127 56 221 216 155 435 13 306 184 208 226 1 108 28 30 103 352 107 260 281 104 392 3 75 130 196 51 81 152 261 161 33 2 111 60 173 140 393 266 309 44 12 112 319 17 67 37 9 344 35 238 86 113 341 325 200 426 128 74 211 366 307 11 431 15 16 303 100 241 141 326 105 57 109 14 > 41 1 -0.19 10 -0.51 11 -0.55 12 -0.33 13 -0.09 14 -0.33 15 -0.09 16 0.4 17 0.72 18 0.18 19 0.18 2 -0.19 20 0.48 21 -0.14 22 0.36 23 0.19 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 -0.15 29 0.12 3 -0.19 30 0.19 31 0.19 32 0.19 33 0.19 34 -0.15 4 -0.19 43 0.06 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.19 50 0.37 51 0.15 6 -0.57 7 -0.57 8 0.05 9 -0.3 > 6 > 9 1 10 acceptor 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 cation 5 8 12 13 14 15 rings 6 21 23 24 26 27 28 rings 6 29 30 31 32 33 34 rings 6 9 10 13 15 17 20 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F71A7B00000008 > 87.5094 > 45.775 > 10 15 10519989275259152909 10669705 162 18271807870222303255 10673678 19 11819283234932443224 10693767 8 17167853137559852618 11399510 152 16843309092389591594 117089 54 17842852027598783734 12013929 112 17458898224998519223 12120059 9 18270097124730014543 12661589 4 18335427923545438194 12975358 362 9439133095516543367 1361 4 18409173237772032026 13627167 48 12179836187298296591 13782708 43 18343022172616110637 14211702 104 18412269415097044802 14216079 64 18413388735382969783 14904525 67 11098117969285674071 15064981 194 14418143920296408525 15183329 4 17240758493612310933 15352257 5 18408887338736419967 15475509 35 18202280291289902266 15510800 12 18271248218904661142 15519825 34 14836108988770573535 15530120 55 16952555703761839767 19377110 9 14549017676083767509 1979834 28 15482675650465104964 2026 5 18341047441776485919 20691028 202 9295291616683159115 20775438 99 17241342381969091890 21136928 87 11584986291730512452 21315764 119 18040718052213834349 21987483 16 16843863473455482423 23559900 14 18262235633671279417 23569943 247 18200315416672227779 25122255 55 18408047307488974251 2838139 119 8502372179393704442 3004659 81 17603581954236445001 32027 91 18270680982525846995 3534868 343 14708031178439850752 439807 62 18411704274831387927 44880168 125 18337670914919172055 474113 269 17845930741459325711 50009960 94 18051406276453411886 504579 68 16226044496736199445 5104073 3 17203618059677043113 5364581 5 10663803197043808359 5718773 13 18343019960723757998 59682541 52 16153425017976010442 86090 222 18341620283102815042 9689198 14 9079110081320050494 9831232 110 18334292054818852950 > 631.67 22.78 3.19 1.95 24.49 2.17 -0.17 19.88 -1.86 -2.94 0.56 -1.31 -0.3 2.36 > 1400.052 > 338.5 > 2 5 10 $$$$