3168 -OEChem-04252403423D 50 53 0 1 0 0 0 0 0999 V2000 -9.2014 -0.3477 1.6246 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 2.9592 -0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 1.2289 -1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.2815 -0.2746 N 0 0 1 0 0 0 0 0 0 0 0 0 4.1532 0.5862 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 1.5559 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 1.0545 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 1.5012 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.9523 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 0.3949 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -0.0271 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -0.7374 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 -0.7368 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -0.4216 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 -1.0805 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 1.8481 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3830 0.1813 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -1.7893 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 0.1445 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 -0.5367 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 -2.5410 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 -1.9213 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6460 0.0128 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 -1.2043 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 1.1133 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -1.3272 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3621 0.9905 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0379 -0.2297 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 1.9523 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 0.4628 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 2.3284 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 1.8835 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -1.3683 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -1.7126 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -0.6477 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 0.9074 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -1.5151 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -0.1125 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 -1.6900 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -1.7249 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -1.6361 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 2.2290 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 -2.3171 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 -0.0576 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 -3.6189 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3314 -2.5314 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 -2.0683 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6321 2.0673 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0305 -2.2759 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7792 1.8443 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > 3168 > 0.8 > 1 205 208 304 199 380 292 37 203 3 249 67 180 184 293 140 88 113 166 309 266 15 206 260 378 74 214 65 334 72 181 286 61 233 182 349 28 21 144 224 5 322 149 147 25 325 129 104 316 336 290 95 48 312 102 339 63 379 257 26 276 57 343 287 338 362 223 353 124 109 130 131 70 24 254 69 313 200 18 79 146 300 277 185 127 80 101 53 268 148 31 2 71 138 279 158 7 49 226 73 98 193 217 159 119 141 90 116 64 231 145 202 262 118 250 248 253 163 52 23 216 244 237 155 194 204 156 291 323 310 264 344 230 99 326 43 285 54 198 46 78 157 363 162 142 241 14 96 350 97 328 132 44 41 228 225 192 29 221 120 370 183 337 330 176 125 60 297 105 377 263 284 83 115 357 311 137 239 167 329 169 91 134 274 153 251 213 35 288 340 40 359 34 189 351 4 358 38 215 294 68 356 94 303 168 133 210 247 345 296 259 319 282 197 135 175 348 281 45 272 273 295 234 280 121 12 22 364 126 161 10 56 306 261 367 368 107 164 152 342 11 16 150 171 36 143 62 243 81 346 212 106 9 305 39 172 191 219 13 333 242 314 66 30 47 103 151 383 92 258 20 111 179 275 238 154 117 227 100 51 178 302 252 122 324 42 382 270 55 110 232 17 355 139 321 188 19 128 75 85 59 222 265 58 301 255 195 174 84 165 170 246 289 50 76 229 27 317 82 207 354 327 112 360 307 33 267 371 8 236 136 87 308 218 245 177 369 32 160 361 365 269 332 173 376 347 352 86 6 315 341 187 190 123 375 320 186 381 77 298 374 220 201 196 108 209 283 372 211 373 89 271 240 114 256 278 335 235 93 299 331 318 366 > 37 1 -0.19 10 -0.03 11 0.27 12 -0.29 14 0.12 15 0.06 16 0.69 17 0.12 18 -0.15 19 0.42 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.57 37 0.15 4 -0.81 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 -0.29 50 0.15 6 -0.55 7 0.27 8 0.14 9 0.41 > 6.8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 5 6 14 16 17 rings 6 14 17 18 20 21 22 rings 6 23 24 25 26 27 28 rings 6 4 7 8 9 10 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00000C6000000001 > 86.0859 > 40.697 > 10 15 18343587343964312247 100830 39 18340768127273761417 10258705 36 18041288707440053195 10299344 5 18342457054041704447 11135926 11 17917983945771989911 11315181 36 8214141868320694815 11719270 70 17704354359823185390 12082328 90 9511462222123645689 12144603 126 18059575832588656184 12166972 35 18260267455859127740 13685833 64 18260265235429016022 14118638 360 15719663278418832249 14251764 18 18201718466327755647 14294032 229 16916245264003711849 14344974 52 12319730359905807139 14400156 162 18334299726310770211 14849402 71 18269556199121370145 14933364 13 18334292067455588277 15183329 4 18272077297272416855 15301273 46 17749103379799238623 15352257 5 17894630348873581643 15419008 47 17385437717641035245 15510794 2 18186238429931941831 15716309 27 18409448098968364991 1577012 14 17917988420848012213 17093844 174 13830127309316816047 1754911 235 8070024489184173474 19301679 30 17915463805540197502 19841028 212 18337669695117370538 20105231 36 18333735688871461522 20554085 129 15267341807991089734 21150785 3 11530484428201230823 21267235 1 18340768157469660758 21315763 28 18411980278214935829 21792961 116 18338789014526841917 23081809 10 17917138502807559671 23522609 53 18057620930584057357 23569943 247 16446422747659856610 246663 6 17312824870752831683 2747138 104 16950003647390265445 3009799 131 13326855539346267555 3178227 256 18341895186214690102 328311 84 18113616768215003918 3383291 50 16588312709179988963 34797466 226 16805325513697770590 4073 2 18188209939230519530 4098825 35 18335700524924094633 437795 51 17894911810843973786 45377200 153 16226344689191118571 5385378 56 17060063605631097679 68570916 9 18268992153945500815 9953998 17 18333455344667719483 999808 66 18186804686651374619 > 542.27 28.18 2.07 1.07 26.19 0.32 0.08 -5.88 -8.61 -3.65 -0.09 1.89 -0.04 -0.83 > 1179.324 > 296.9 > 2 5 10 $$$$