369251 -OEChem-04232410143D 52 55 0 1 0 0 0 0 0999 V2000 -5.5838 -0.4979 1.6052 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 -2.5570 0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 -1.7607 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 0.4516 1.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -3.4471 1.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 1.8439 -1.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 1.2732 1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 0.7201 0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 -1.9480 -0.7771 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0047 -0.5545 -0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0104 -1.9677 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -2.5461 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -0.6702 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 0.2990 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -2.9196 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -1.5236 -2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 -2.7060 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 0.5658 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -1.6707 -2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -2.2580 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 1.0598 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2954 0.5793 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 1.6690 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 1.2426 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0472 1.7436 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 2.8334 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7570 2.8706 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 0.7841 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 2.2028 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 1.2996 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 2.7184 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 2.2668 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9794 0.8302 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -0.2268 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 -2.6035 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -0.0947 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.0708 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 -3.1577 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -1.3262 -3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -2.3612 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 1.6735 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 0.0263 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8586 1.7724 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 3.7099 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 3.7768 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 0.0306 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 2.5987 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 3.4715 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 2.6837 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -0.4449 2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.1465 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4265 -1.1529 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 21 2 0 0 0 0 7 33 2 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 369251 > 1.4 > 1 267 15 12 217 157 10 116 290 225 201 113 216 192 133 134 87 42 66 314 171 71 236 109 333 45 97 11 19 17 276 329 65 78 266 188 32 250 167 332 274 190 81 306 82 14 345 270 121 320 126 342 101 336 64 156 131 331 40 8 49 7 155 353 255 56 229 268 247 90 67 249 193 100 226 136 175 350 146 63 300 54 194 285 248 198 315 328 278 234 330 196 68 295 107 96 308 104 94 39 106 294 283 359 326 173 25 318 219 221 93 57 202 149 5 203 70 224 31 334 184 117 183 254 335 230 264 297 207 132 172 220 256 35 356 127 30 241 6 358 304 210 129 178 357 99 323 282 9 185 271 47 123 280 204 343 246 166 74 240 22 164 245 298 349 239 137 13 279 2 140 177 51 27 242 16 170 208 154 158 111 347 197 305 145 29 206 79 341 302 354 60 265 153 92 55 125 59 253 118 20 150 86 209 238 223 259 301 286 48 108 75 321 231 144 77 214 346 348 128 3 41 340 307 258 102 98 181 110 36 130 103 355 152 135 293 244 227 182 124 143 324 38 37 62 162 338 228 352 232 310 257 95 317 325 237 195 187 119 200 112 169 18 21 251 296 263 44 322 275 303 34 272 174 233 33 215 23 165 176 89 163 191 213 46 151 139 273 76 189 52 262 50 84 160 43 289 339 337 26 269 292 105 28 316 312 235 122 69 147 261 61 85 83 91 72 291 319 243 327 288 4 284 199 142 313 299 218 311 179 53 344 148 309 205 159 120 211 138 73 24 186 252 88 115 180 260 281 141 114 212 80 351 222 161 287 168 277 58 > 47 1 -0.19 10 0.12 11 -0.14 12 0.09 13 0.42 14 0.51 15 0.63 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.43 20 -0.15 21 0.63 22 0.19 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.42 34 0.06 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.55 9 0.42 > 8.4 > 11 1 10 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 2 9 11 12 15 rings 6 11 12 16 17 19 20 rings 6 18 22 23 25 26 27 rings 6 24 28 29 30 31 32 rings > 34 > 0 > 2 > 0 > 0 > 0 > 1 > 12 > 0005A26300000001 > 95.8002 > 55.914 > 12107183 9 18260818316138240338 12422481 6 18336255774180573780 12597179 24 18343585139817953630 12633257 1 18041548248281499838 12741549 16 16195922065792483002 12788726 201 17904208375061898263 14466204 15 18342736346832761145 14713325 29 18193562392257909099 14790565 3 18337676441714075820 15664445 248 17768260015744299279 19246450 95 17899105288447910560 20554085 129 17703496732068406104 20642791 35 18196658397520414607 20691752 17 18113620079856621535 21033648 29 18335149652571528111 23559900 14 18199763448395762262 244849 19 17824571624277965875 2838139 119 18059284470021951006 3298306 158 18273497900676658876 3411729 13 18341895143333186181 3680242 22 18334009472162410922 376196 1 18201996672655018774 4093350 32 17131278947981340749 4340502 62 18272374156822299740 5104073 3 18337403626155597817 5265222 85 18055074517957922244 59755656 215 18272656693041074076 6669772 16 18411699846594102894 7226269 152 17988923396461238544 9981440 41 18270965760011304210 > 652.23 13.86 3.95 1.81 0.83 1.35 -0.07 -12.96 6.24 -0.24 -0.5 -1.5 0.77 0.44 > 1449.269 > 346.7 > 2 5 10 $$$$