170364 -OEChem-03282409253D 71 75 0 1 0 0 0 0 0999 V2000 1.4113 -3.4218 -1.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -1.0200 1.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6694 -3.5146 1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0669 -2.1707 2.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 1.3540 1.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 -0.2064 0.6211 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 -1.6669 -0.7562 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -1.4187 0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0199 -2.0530 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -2.4193 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 1.0184 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -3.6786 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -1.4897 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -2.3744 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 2.1783 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -3.0919 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -4.0818 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 -4.0171 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -1.8282 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -4.3555 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 1.1390 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -2.7164 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 3.4047 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 2.1139 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -2.3576 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 2.3655 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 3.4982 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -0.6804 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 2.9408 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 0.7072 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -3.0399 2.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 3.7932 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 2.8193 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 1.2605 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 1.5121 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 4.5663 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 3.5926 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 2.6073 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 2.8590 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 4.4661 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 3.4065 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 -1.2260 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -1.3849 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 -2.9541 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 -0.2800 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -4.4155 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 -0.5051 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 -4.1582 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -4.8463 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 -5.0213 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -1.1035 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -4.2819 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -5.3689 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 0.2959 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 4.3516 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4526 2.4412 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 4.4607 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -2.4163 3.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -3.2615 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -3.9825 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4209 -4.1335 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 3.8161 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 2.1481 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 0.6568 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 1.1162 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 5.2181 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 3.5214 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 3.0345 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 3.4817 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 5.0716 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 4.4553 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 61 1 0 0 0 0 4 14 2 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 45 1 0 0 0 0 7 22 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 18 1 0 0 0 0 12 46 1 0 0 0 0 13 19 2 0 0 0 0 13 47 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 22 25 2 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 33 37 2 0 0 0 0 33 63 1 0 0 0 0 34 38 1 0 0 0 0 34 64 1 0 0 0 0 35 39 2 0 0 0 0 35 65 1 0 0 0 0 36 40 2 0 0 0 0 36 66 1 0 0 0 0 37 40 1 0 0 0 0 37 67 1 0 0 0 0 38 41 2 0 0 0 0 38 68 1 0 0 0 0 39 41 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > 170364 > 1.2 > 1 310 237 84 12 160 203 338 222 303 337 214 115 116 140 208 375 52 371 47 218 125 150 197 359 205 348 7 257 358 309 11 232 254 58 334 247 250 336 9 174 366 244 353 335 199 36 219 256 142 376 286 87 265 118 293 373 277 260 96 153 230 73 281 217 302 27 85 228 38 31 3 63 144 271 299 34 356 333 355 165 164 14 104 130 270 105 324 39 295 172 319 204 207 64 5 246 119 245 155 362 223 182 341 15 301 120 216 292 314 10 253 101 364 234 259 141 113 268 75 231 2 249 252 368 255 300 201 43 291 179 145 91 304 239 221 66 311 308 169 65 6 347 170 146 129 322 229 42 340 99 202 131 329 108 275 62 227 71 157 191 267 273 220 70 215 327 225 139 332 372 35 284 107 196 190 88 343 124 262 194 166 126 294 365 148 106 342 133 67 287 279 76 192 178 50 272 176 290 226 350 95 193 181 132 138 198 315 77 8 163 288 361 282 167 135 168 313 328 326 162 206 154 269 354 111 188 109 32 68 152 283 236 305 114 351 377 242 94 263 147 224 136 360 264 18 97 89 41 280 370 80 209 30 110 175 60 4 117 276 213 156 28 186 374 57 103 93 48 330 251 55 98 128 100 318 185 238 112 82 306 312 285 367 331 22 321 345 297 184 49 83 177 357 240 363 349 323 69 54 37 81 243 352 149 320 241 127 143 171 187 59 344 317 173 298 19 86 158 102 23 45 40 78 122 296 261 369 72 180 195 200 248 278 316 29 92 151 61 159 79 266 24 56 346 289 51 53 46 134 307 26 189 211 121 161 325 137 13 235 212 123 339 16 210 183 33 25 233 90 274 20 74 44 21 258 17 > 61 1 -0.36 10 -0.14 11 0.1 12 -0.15 13 -0.15 14 0.66 15 0.09 16 0.08 17 0.18 18 -0.15 19 -0.15 2 -0.28 20 0.28 21 -0.15 22 0.05 23 -0.15 24 0.4 25 -0.04 26 -0.15 27 -0.15 28 0.43 29 0.09 3 -0.65 30 0.05 31 0.18 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 45 0.4 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.87 61 0.5 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 8 0.43 9 0.14 > 12 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 3 4 14 anion 5 2 7 22 25 28 rings 6 10 12 13 16 18 19 rings 6 11 15 21 23 26 27 rings 6 29 32 33 36 37 40 rings 6 30 34 35 38 39 41 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0002997C00000001 > 135.4929 > 60.957 > 10581848 197 17183960093237702803 11146851 88 18266447707470037012 13561361 72 18053372206899687970 1361 2 18269267976281350500 14932702 115 18060133262728127664 14950920 106 18040427781065968058 15001296 14 18336541625570742276 15264996 55 16605752822658323563 15320291 9 18337952294551669880 15320467 1 18052252092350560660 16067690 210 18189326871171827971 17627616 140 18412548703956260918 19311894 1 17548696735403245902 19319366 153 18044651143173110650 20764821 26 18198910214466437719 21133410 62 17899970831310178294 21792938 131 18057862768087711565 21792965 270 17977962181257514681 325973 47 18196373615366014948 354706 109 17763152780017362240 373842 8 18339360764899699807 44575985 19 18124320398681314929 6176135 31 18197775501249774129 6608658 132 17913759797917940326 9961470 85 18270669875487296252 > 804.45 12.26 8.32 1.89 1.08 0.01 -0.68 -2.6 -0.6 1.65 0.96 0.22 1.17 0.02 > 1768.615 > 433.3 > 2 5 10 $$$$