11605556 -OEChem-04252403233D 58 62 0 1 0 0 0 0 0999 V2000 -3.6371 -1.7487 -1.3538 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.5406 0.3824 1.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 2.7144 1.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 3.8937 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -0.3800 -0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -2.2317 -0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4998 -1.4892 -2.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 1.6431 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 1.2436 -2.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 2.9060 0.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 -2.8766 -0.7026 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 3.1598 -1.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 -3.5147 -0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 2.2502 -3.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 2.0790 1.0417 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8503 2.7508 1.4227 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9300 0.6740 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8221 1.6303 1.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7907 -0.3768 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 2.2273 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 1.0650 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 1.9686 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -2.6517 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 2.4641 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -3.5876 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.3594 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -2.4630 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 3.3349 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -2.5778 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -3.9949 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -1.5590 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -1.8306 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 -0.8051 2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -0.9404 2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 2.1069 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 3.0717 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 0.6376 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 1.6514 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -1.3612 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 -0.1634 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 3.6315 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 4.5128 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 0.5496 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 -3.8509 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -2.7883 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -1.6198 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 -4.6324 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -3.4530 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 3.8956 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9026 -1.7356 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -4.7423 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -3.8053 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 2.6202 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 1.7311 -3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 -1.4432 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -1.9348 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -0.1051 3.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 -0.3438 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 19 1 0 0 0 0 6 50 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 2 0 0 0 0 9 22 1 0 0 0 0 10 20 2 0 0 0 0 10 28 1 0 0 0 0 11 23 1 0 0 0 0 11 44 1 0 0 0 0 12 24 1 0 0 0 0 12 28 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 52 1 0 0 0 0 14 24 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 11605556 > 1.4 > 1 76 333 40 136 355 28 2 322 222 71 25 265 96 124 310 32 168 151 292 309 8 10 173 352 111 128 247 85 176 110 339 353 228 75 50 194 242 329 31 153 261 288 148 57 301 336 121 348 152 61 236 302 53 81 123 263 16 159 217 299 107 258 304 34 80 209 221 56 11 271 155 146 27 315 127 119 3 43 122 245 275 298 272 64 35 15 138 24 267 188 100 69 350 175 334 105 65 92 187 289 82 243 44 19 143 230 200 21 129 349 220 201 49 106 195 252 132 150 203 307 38 327 33 266 184 158 300 177 231 248 134 157 235 36 141 290 166 227 213 154 317 142 274 139 59 179 193 308 93 189 190 99 251 216 343 90 149 249 6 250 83 341 346 294 37 325 270 295 63 303 66 41 291 313 68 331 103 205 197 254 256 284 319 314 147 101 161 225 354 283 328 255 4 87 244 215 45 239 280 17 164 22 113 259 260 199 52 79 316 276 73 347 131 332 42 320 172 55 120 18 47 306 26 95 112 330 196 240 74 211 269 198 54 281 174 7 102 202 237 98 91 287 233 48 253 46 238 115 246 229 30 264 108 223 312 293 20 204 12 77 118 182 185 9 162 126 133 286 62 234 218 13 278 125 14 344 181 163 167 212 156 232 29 130 183 5 345 186 144 210 137 214 262 268 135 279 97 114 39 170 282 70 145 219 342 311 109 224 116 78 241 192 191 72 337 305 206 324 169 67 58 208 257 326 60 23 351 89 84 86 318 104 297 285 117 140 165 321 171 277 94 88 207 180 323 226 51 160 335 178 273 340 338 296 > 47 1 1.51 10 -0.57 11 -0.9 12 -0.62 13 0.03 14 -0.9 15 0.28 16 0.28 17 0.28 18 0.54 19 0.28 2 -0.56 20 0.11 21 0.04 22 0.23 23 0.27 24 0.41 25 0.18 26 -0.18 28 0.47 29 -0.15 3 -0.68 30 -0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.68 41 0.4 42 0.4 43 0.15 44 0.36 49 0.15 5 -0.55 50 0.5 51 0.15 52 0.27 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.77 7 -0.7 8 0.05 9 -0.57 > 9 > 19 1 13 cation 1 13 donor 1 14 cation 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 12 28 cation 3 8 10 20 cation 3 8 9 21 cation 5 13 26 27 29 30 rings 5 2 15 16 17 18 rings 5 8 9 20 21 22 rings 6 10 12 20 22 24 28 rings 6 27 29 31 32 33 34 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 00B1163400000001 > 43.6336 > 97.136 > 10165383 225 14228165451687868596 11513181 2 17917705803806315590 12156800 1 17846228734511114918 12422481 6 17250843321552098512 12712778 12 17256789626453540328 12788726 201 18057048127626953897 133893 2 17894636967122200533 1361 2 17401744351523241509 140371 6 18411972568459541535 14400156 260 17917724479299336793 14932701 244 11014464053194233802 1813 80 17608106268628319040 21033648 29 17481128013017016385 21421861 104 18341623637328919771 469060 322 18043796607283439018 513532 50 17127041687592051566 6287921 2 18342172220501061842 > 633.47 7.66 6.13 2.52 3.97 0.08 -0.9 2.06 0.78 -2.67 -1.64 -0.59 -1.01 -4.19 > 1369.737 > 350.4 > 2 5 10 $$$$