4369479 -OEChem-03282406503D 50 51 0 1 0 0 0 0 0999 V2000 -0.1704 -2.9775 0.8915 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 0.7752 -0.9800 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.6868 1.1834 1.7423 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 -0.5178 -1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -1.3922 1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 0.8695 0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 0.3016 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 2.0392 -1.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2865 2.7206 1.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 1.2738 3.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 0.2145 1.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -1.6674 -0.5705 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3994 2.6886 -0.6043 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 2.2281 0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 0.9531 -1.6912 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 -1.7830 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -2.4784 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -0.9706 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -2.2378 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -2.8375 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -1.1711 -2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 0.4778 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -1.7697 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -2.2807 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 1.3885 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 0.9422 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -3.4717 2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 3.0349 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 4.4643 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -1.0577 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -1.4391 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -3.8047 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 -2.9568 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -0.1044 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -1.2506 -3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -1.6769 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 -1.6692 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 -2.0683 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 0.3433 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4572 -3.4688 3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -4.4105 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -3.3919 3.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 1.6554 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 0.1963 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 5.1198 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 4.6970 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 4.6763 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4510 0.3012 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 3.1232 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0564 1.3748 3.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 4 23 1 0 0 0 0 5 24 2 0 0 0 0 7 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 25 2 0 0 0 0 13 28 1 0 0 0 0 14 26 1 0 0 0 0 14 28 2 0 0 0 0 15 25 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M CHG 1 12 1 M END > 4369479 > 1 > 1 172 319 227 320 36 201 101 82 80 169 357 13 177 93 329 349 309 331 356 158 26 78 343 92 105 197 9 126 336 12 122 113 313 269 203 220 332 157 325 278 52 282 250 219 262 193 179 291 72 207 99 88 359 28 354 6 152 171 163 119 281 208 147 293 318 153 328 256 296 247 22 355 240 136 338 23 342 347 260 258 267 14 138 317 181 121 118 69 103 324 236 175 85 90 273 264 84 209 32 164 286 284 160 117 143 303 210 261 306 248 19 301 302 148 239 129 350 182 86 176 288 323 337 149 191 174 3 21 223 206 294 56 341 41 68 311 214 146 249 287 49 128 292 326 253 211 124 228 344 77 304 75 196 137 87 315 352 202 222 187 194 314 57 184 307 67 76 29 18 299 15 218 17 55 123 53 127 159 327 51 204 97 167 276 140 252 272 255 297 145 215 340 133 62 166 346 24 229 339 348 265 173 270 266 16 351 50 142 60 95 277 257 334 27 115 195 45 47 107 66 89 154 289 31 335 54 61 259 312 132 244 178 112 108 316 226 25 233 290 170 192 20 298 11 109 188 34 231 279 30 185 58 102 139 283 242 235 345 205 116 183 10 358 251 38 254 110 263 161 198 275 246 221 83 308 212 104 130 134 180 73 150 322 268 274 135 7 190 79 217 310 168 111 33 74 300 295 156 35 120 216 114 2 333 238 285 96 186 81 225 199 64 131 42 165 46 48 243 213 5 65 271 353 43 98 37 234 305 224 280 59 200 100 4 141 237 189 70 232 241 155 71 8 144 63 245 91 106 151 162 321 40 230 330 94 39 44 125 > 35 1 -0.08 10 -0.77 11 -0.7 12 -0.18 13 -0.62 14 -0.62 15 -0.9 16 0.15 17 -0.14 18 0.66 19 0.29 2 1.51 20 0.18 21 0.18 22 -0.14 23 0.28 24 0.59 25 0.41 26 0.16 27 0.06 28 0.48 29 0.14 3 1.51 39 0.15 4 -0.55 43 0.4 44 0.4 48 0.5 49 0.5 5 -0.57 50 0.5 6 -0.54 7 -0.77 8 -0.7 9 -0.77 > 9 > 12 1 10 acceptor 1 11 acceptor 1 15 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 14 28 cation 3 13 15 25 cation 4 3 9 10 11 anion 5 1 12 16 17 19 rings 6 13 14 22 25 26 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0042AC4700000001 > 17.3702 > 61.079 > 12156800 1 11663838932183602353 12166972 35 18124007088984603751 12553582 1 17834686993297832905 12633257 1 18266452114623506303 12788726 201 17846782901905275361 13583140 156 18040722437449615187 13965767 371 17049920391889973611 14123250 116 18200608015223136849 14251751 93 18198639902236154336 14468879 13 17894905231549993133 14787075 74 17401761320865233415 17974551 9 17170392901724234655 17980427 23 17915725509985652250 192875 21 18199169716712189335 19311894 1 18200892689934516198 20739085 24 18047169887926016938 23557571 272 16414329330179459503 23558518 356 17834697245833103088 238 59 18411983546495579353 35225 105 17100051945705466018 469060 322 17534631709514143067 5895379 119 17989209209412556506 > 541.48 7.54 4.9 2.45 4.07 1.36 -0.94 4.29 1.19 -3.02 -1.94 0.81 -0.65 -2.38 > 1089.827 > 321.6 > 2 5 10 $$$$