10601752 -OEChem-05012417373D 69 72 0 1 0 0 0 0 0999 V2000 3.3679 -2.2946 1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 -4.2146 -0.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1201 -2.1565 -0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -1.1776 -0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 -0.7475 -0.0810 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.8125 0.7763 1.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 0.1018 -2.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 1.1283 3.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -2.5816 -0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0938 -3.4399 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -3.1332 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -0.1531 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 1.2032 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -2.9259 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 -3.8312 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 -2.1595 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 -2.5708 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 -0.4458 -2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 -3.5482 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.8765 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 1.5652 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 -0.6140 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 2.2220 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -0.9615 1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 0.5731 -3.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 1.9069 -2.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 2.8343 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 0.2669 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -1.9686 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 3.9894 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 2.7661 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 1.4085 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 5.1645 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 3.9411 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 5.1404 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 2.4236 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 1.1096 -3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 2.2792 -2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 -2.7935 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -4.5068 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -3.3035 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -0.9367 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -4.5922 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -1.6272 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -1.4620 -2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -4.0909 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -1.1325 2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 0.3676 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -1.3196 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 -0.2405 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -0.9063 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 3.2743 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 0.3287 -4.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 2.6998 -3.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 -4.4358 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5707 -1.7352 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 -2.4604 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 -2.6918 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 4.0109 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 1.8339 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 1.5808 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 6.0980 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 3.9220 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 6.0551 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 3.3270 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 0.9479 -4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 3.0575 -3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 1.2584 3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 0.3695 3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 42 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 21 2 0 0 0 0 7 28 1 0 0 0 0 7 37 2 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 21 1 0 0 0 0 13 23 2 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 20 2 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 36 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 10601752 > 1.2 > 1 25 49 88 388 348 196 349 259 227 161 114 200 372 396 252 62 58 189 122 188 232 46 47 211 330 152 111 86 220 181 179 26 140 204 141 402 143 2 74 168 170 276 116 65 192 51 206 333 160 263 72 300 408 52 247 154 353 163 403 286 123 309 325 184 261 22 311 282 226 121 302 193 401 6 93 207 410 76 400 222 125 235 157 359 279 225 137 236 234 113 283 241 30 185 158 256 135 175 153 254 397 23 416 307 16 258 214 57 284 358 202 124 177 27 288 269 294 231 92 155 174 320 166 323 75 381 68 277 167 354 319 289 101 15 296 36 274 224 221 389 380 392 87 180 293 382 265 199 305 50 103 165 178 216 266 336 102 126 105 146 407 362 383 40 55 219 394 361 138 357 148 9 324 53 19 203 264 64 183 191 329 386 108 139 73 80 385 205 190 67 233 399 39 118 81 248 150 316 31 91 246 409 187 96 337 69 273 339 162 340 415 280 291 60 11 390 82 387 147 313 384 420 417 142 171 295 364 230 317 245 128 405 237 94 249 201 250 360 210 28 255 418 299 285 304 70 10 318 414 413 209 398 61 292 243 4 297 365 7 106 186 130 100 272 24 338 97 404 257 370 303 112 145 267 262 71 17 20 56 375 48 347 77 34 54 120 328 117 412 99 356 240 164 350 182 363 278 342 149 172 127 341 104 376 312 228 37 84 213 198 33 368 327 3 144 411 173 107 306 151 42 298 242 95 156 369 310 119 334 406 251 159 275 371 12 287 212 217 391 41 244 395 229 238 59 63 79 223 115 393 378 322 85 331 133 208 109 45 197 131 351 366 343 8 253 218 195 355 346 290 35 335 169 129 89 110 215 29 132 419 66 379 268 239 32 344 194 98 83 332 270 90 326 13 260 352 136 271 367 321 377 134 78 345 14 18 44 308 21 5 176 38 281 43 314 301 315 374 373 > 59 1 -0.36 10 0.14 11 -0.14 12 0.1 13 0.09 14 0.66 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.28 22 0.37 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.09 28 0.41 29 0.37 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.16 38 -0.15 4 -0.87 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 52 0.15 53 0.15 54 0.15 55 0.5 59 0.15 6 -0.5 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.36 69 0.36 7 -0.62 8 -0.67 9 0.43 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 6 acceptor 1 7 acceptor 3 2 3 14 anion 6 11 15 16 17 19 20 rings 6 12 13 18 23 25 26 rings 6 27 30 31 33 34 35 rings 6 7 28 32 36 37 38 rings > 38 > 1 > 0 > 1 > 0 > 0 > 1 > 2 > 00A1C51800000001 > 154.8534 > 66.032 > 10815517 723 17544181694062399634 11513181 2 17552351073618935158 12788726 201 18338812211629337598 13627167 48 17823439226265303174 14289585 56 16676405245283868374 14400156 260 17627512632660689705 14932702 115 18115857671823097855 15001296 14 18041560376968450310 15264996 163 18335992969269099276 15419009 47 17839756863737969894 16067690 210 18273214167016934884 161222 10 18123194502857624708 19311894 1 18267875995066624790 20764821 26 18338242660416827440 3534868 343 18337375064038835063 45266715 3 17043149036809255375 469060 322 16664612355730898090 50150288 127 17404364767084726452 86090 222 16612814513434509628 > 739.51 10.45 7.11 3.1 11.47 2.74 -1.71 -3.05 -5.36 -4.95 3.51 -0.22 1.97 -3.27 > 1596.006 > 403.2 > 2 5 10 $$$$