60150479 -OEChem-04262401173D 70 74 0 1 0 0 0 0 0999 V2000 1.2160 1.1778 -0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 3.7439 1.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 3.9434 -1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 0.2486 -1.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -1.3833 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -0.6832 1.5478 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7966 2.4096 -0.8966 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 2.8430 -1.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 1.3904 1.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -3.2672 -1.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -3.8135 0.8353 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 1.3010 1.7848 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 2.1335 0.2853 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 1.5965 0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8300 3.0385 1.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3921 3.5639 -0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7129 2.3453 -0.9703 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1215 0.6791 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -1.6336 2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8064 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -1.9509 2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 -2.0247 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 1.9686 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 2.9264 -1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -2.5472 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 2.2463 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 -1.9399 -0.8611 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1205 -2.9003 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 1.8896 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 -2.4120 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -3.7596 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 -1.0323 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 -3.0004 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 1.0910 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -1.5233 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 -2.7434 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -1.2568 -2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 -1.8586 -2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 1.5757 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 3.0843 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 4.4433 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 2.2298 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 0.7085 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 1.0613 2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -1.2482 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -2.5866 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 -0.8932 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 0.0702 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 4.6779 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -1.0671 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -2.6677 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 4.2241 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 -2.0999 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -2.9452 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 3.3480 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -1.8382 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -3.4526 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 -1.5927 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 -4.3402 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 -3.2243 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 -3.9122 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 0.6184 2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -4.3697 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 -1.0427 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 -3.2109 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 1.8639 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 2.5712 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 -0.5702 -3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -1.6363 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 0.8330 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 49 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 32 1 0 0 0 0 4 70 1 0 0 0 0 5 32 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 24 2 0 0 0 0 8 26 1 0 0 0 0 9 23 2 0 0 0 0 9 34 1 0 0 0 0 10 27 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 31 1 0 0 0 0 11 33 1 0 0 0 0 11 63 1 0 0 0 0 12 29 1 0 0 0 0 12 34 2 0 0 0 0 13 29 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 27 32 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 30 33 1 0 0 0 0 30 35 2 0 0 0 0 31 59 1 0 0 0 0 33 36 2 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 60150479 > 1.2 > 2 123 67 183 197 194 18 134 283 236 297 164 112 294 175 161 316 309 296 198 277 273 120 284 121 1 235 43 325 126 21 206 104 47 177 293 246 319 238 35 226 304 312 287 301 28 187 268 215 308 329 127 29 132 37 146 314 44 163 230 30 31 182 157 278 311 99 266 249 195 221 188 281 275 111 139 3 330 89 291 135 25 313 63 256 41 247 140 159 93 8 323 219 280 171 186 299 216 130 141 288 20 136 253 243 51 54 279 254 257 199 272 38 56 223 125 46 23 200 203 108 131 76 222 315 26 214 97 114 110 326 65 124 180 240 209 55 153 147 174 202 100 53 190 295 210 227 156 322 208 86 9 48 211 155 320 224 32 103 204 172 261 24 94 218 300 213 12 207 170 290 165 106 70 49 59 242 77 85 260 251 58 324 263 128 262 269 168 184 173 310 162 274 232 237 276 90 241 327 192 109 217 11 116 317 286 143 33 82 148 289 137 50 95 258 178 181 7 307 282 212 122 154 102 265 318 107 52 66 98 321 305 87 129 205 144 185 13 19 193 16 133 231 306 34 40 328 244 298 248 229 138 6 167 79 191 252 61 255 5 60 39 303 22 74 45 42 169 62 96 4 239 267 101 14 233 91 201 80 117 166 119 69 68 292 72 158 285 302 245 105 71 115 150 78 228 81 118 88 142 36 149 259 234 179 64 271 27 75 160 264 152 10 151 57 145 225 92 176 15 73 250 220 83 189 84 17 270 196 113 > 50 1 -0.56 10 -0.99 11 0.03 12 -0.62 13 -0.9 14 0.28 15 0.28 16 0.28 17 0.54 18 0.27 19 0.27 2 -0.68 20 0.27 23 0.11 24 0.04 25 0.18 26 0.23 27 0.33 28 -0.18 29 0.41 3 -0.68 31 -0.3 32 0.66 33 -0.15 34 0.47 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.65 49 0.4 5 -0.57 52 0.4 55 0.15 59 0.15 6 -0.81 60 0.36 61 0.36 62 0.15 63 0.27 64 0.15 65 0.15 66 0.4 67 0.4 68 0.15 69 0.15 7 0.05 70 0.5 8 -0.57 9 -0.57 > 12 > 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 13 cation 1 13 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 32 anion 3 7 8 24 cation 3 7 9 23 cation 3 9 12 34 cation 5 1 14 15 16 17 rings 5 11 28 30 31 33 rings 5 7 8 23 24 26 rings 6 30 33 35 36 37 38 rings 6 9 12 23 26 29 34 rings > 38 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 0395D2CF00000002 > 72.471 > 117.497 > 10032420 55 17313673637736437257 10190206 1 17681283475522092940 11513181 2 18058161919910395159 11578080 2 17275381036280616218 12156800 1 18195838261015703711 12422481 6 18129961048023968603 12788726 201 18055065717416711609 1361 2 17472379225286994661 14840074 17 18189343360089008897 19319366 153 17531812320802822322 20764821 26 18335423452431235182 24941158 1 17059760247959037240 3027735 51 18053107508028266921 3298306 158 17974282119426673645 437795 70 18343024345943896639 463206 1 17905019500814918739 469060 322 17902194907779660467 5081480 168 18193573361182630310 > 712.83 9.02 5.98 2.56 2.75 1.25 -0.15 -3.34 -3.44 -1.57 -0.17 0.85 -0.75 0.23 > 1540.651 > 388.5 > 2 5 10 $$$$