2362078 -OEChem-03282412343D 48 51 0 0 0 0 0 0 0999 V2000 -4.6014 -1.4505 -1.5769 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -1.8613 -1.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 2.6220 1.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 1.1397 0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 0.4823 -1.7697 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -1.3039 0.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 0.7065 -0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.1800 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -0.1377 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -0.1572 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -0.9830 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 2.3064 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -0.3738 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 2.2760 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2671 -0.6556 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -2.3786 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 0.7118 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 2.0164 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 2.8477 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 -2.0411 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 -2.8919 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -0.7459 -2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 -0.5876 -2.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -0.5751 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 -0.6795 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 0.6448 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -1.5218 3.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 1.4107 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 2.0380 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 3.0724 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 -1.4069 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 3.2967 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0557 -0.0037 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -3.0552 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 2.8568 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 2.0979 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 3.7260 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 3.1428 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 -2.4599 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -3.9664 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 1.3204 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 0.4611 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 -1.0425 -3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -2.3038 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 1.1931 3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -2.2977 3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -0.9301 4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -2.0091 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 22 2 0 0 0 0 3 28 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 5 41 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 44 1 0 0 0 0 7 24 2 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 2362078 > 0.8 > 5 174 331 258 324 378 121 269 252 157 26 238 364 35 92 256 120 332 369 23 204 254 295 209 289 339 160 81 10 128 82 37 229 118 115 265 231 313 392 168 223 13 362 334 328 308 383 73 175 42 70 233 28 347 172 267 281 393 104 183 245 350 319 273 386 53 62 130 107 132 247 379 282 190 246 134 194 284 106 8 283 219 89 188 50 63 292 205 165 79 371 355 302 344 57 3 391 303 346 234 44 111 163 18 155 377 162 345 149 372 294 16 329 338 100 318 348 317 261 228 99 312 306 156 169 356 298 91 1 230 343 54 182 288 55 250 21 84 300 366 71 191 122 390 15 167 60 357 96 90 173 226 85 385 375 148 59 276 280 241 286 108 202 275 285 262 127 291 105 94 198 299 179 9 307 221 24 232 388 327 309 333 119 239 325 41 376 88 152 143 56 263 34 72 58 255 349 77 268 186 75 170 293 200 322 225 184 370 279 351 164 240 146 12 153 311 243 335 189 387 330 216 367 266 271 212 67 116 69 272 251 361 123 17 260 389 248 4 201 33 145 310 66 290 181 220 98 83 342 14 61 210 287 2 326 381 363 222 7 320 113 380 38 45 278 213 78 365 235 321 358 147 253 176 259 140 25 19 124 139 368 27 36 87 304 6 257 131 40 323 384 32 166 22 180 359 196 217 95 129 171 274 178 138 47 305 65 117 177 11 39 126 141 297 215 337 236 29 136 49 374 43 244 142 110 76 135 296 114 237 227 208 30 185 207 301 31 214 242 161 360 353 93 277 395 64 112 218 373 125 354 314 68 158 86 48 103 264 20 340 270 150 352 151 206 46 74 101 197 80 195 144 341 336 249 159 133 52 51 97 316 315 109 199 154 203 102 211 394 187 382 137 224 193 192 > 35 1 -0.37 10 -0.15 12 0.26 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.29 24 0.64 25 -0.04 26 -0.14 27 0.14 28 0.77 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 0.05 40 0.15 41 0.37 44 0.4 45 0.15 5 -0.55 6 -0.55 7 -0.66 8 -0.15 > 6 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 1 7 donor 5 4 8 9 10 11 rings 6 10 11 15 16 20 21 rings 6 6 7 24 25 26 28 rings 6 8 9 13 14 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00240ADE00000005 > 65.7684 > 50.963 > 10670039 82 15769510793062392568 11370993 144 18187369809378128369 11552529 35 18120942960426056939 11595378 159 17274819198860711727 12107183 9 18057042393808476155 12422481 6 17987515905855946822 12596602 18 17845928657978459767 12633257 1 17060341820627065705 12655364 131 17127314001641352191 12714826 92 15791732988469759885 12788726 201 17201624787120021511 13583140 156 18271252741156830681 13726171 33 14491052462481392175 14294032 229 16773526534074770461 14347329 18 15267077981361720768 14739800 52 16915639592500856400 14790565 3 17757563224069684228 14950920 106 18409737248434546691 15361156 5 18187082810978517140 15799311 1 18408326605423915254 16112460 7 18341885321302701730 17913733 40 18191022511918776688 19377110 9 18201143447674637560 20511986 3 18060125514612276937 20739085 24 18409732863605376580 21033650 10 16056609814788537894 21065198 48 18272928349511315693 21591340 35 14327266878171987979 23559900 14 16949999231920973974 2838139 119 11887664075014590778 3117164 225 18129379302422851300 341906 21 16128657452785948019 460360 51 18343582906377100349 4616759 239 17557391548743911050 508706 21 16660644089850278755 5104073 3 18271792528330213472 5895379 119 15625955273732338384 602551 16 16009021821681976898 6086070 43 17631998819545935288 9849439 229 15911387255774504323 > 548.41 13.43 2.98 2.47 2.87 0.44 0.52 -1.63 4.48 3.7 0.53 -4.99 -0.88 -0.86 > 1188.081 > 303.9 > 2 5 10 $$$$