131752298 -OEChem-03252302493D 52 55 0 1 0 0 0 0 0999 V2000 -0.3498 2.9958 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 1.4208 0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 2.9609 1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 1.8435 -2.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 5.4664 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -1.3415 0.1769 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.1388 -3.9213 -1.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7854 -1.2473 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 -2.2607 2.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -3.8904 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 3.0849 0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4445 1.8346 -0.6807 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2393 4.3293 -0.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9106 1.7719 -0.7349 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7276 4.1428 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 0.6814 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -0.6620 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 1.4345 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 0.8296 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -1.5065 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -0.6547 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 1.4935 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -2.3257 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -1.4878 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 -1.3547 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5884 0.7834 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.6560 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -3.1262 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -2.2882 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -3.1076 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -5.2426 -1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 3.2073 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 0.9332 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 4.4964 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 1.0102 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 5.0156 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 4.0681 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 2.1659 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 1.8545 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 6.2354 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 2.5137 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5026 2.5737 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -2.3441 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 -0.8548 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -2.4338 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 1.2841 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 -2.2080 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 -1.6367 3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -3.7470 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -5.2112 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 -5.8018 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 -5.7527 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 21 2 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 8 27 1 0 0 0 0 8 47 1 0 0 0 0 9 29 1 0 0 0 0 9 48 1 0 0 0 0 10 30 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M CHG 1 6 1 M END > 131752298 > 0.8 > 3 218 205 274 145 197 308 244 388 180 141 97 78 114 360 302 375 379 152 212 371 277 236 262 232 121 290 167 107 160 170 320 258 325 380 196 372 111 95 250 330 230 353 159 165 362 276 343 299 176 225 214 88 228 284 298 329 280 174 187 370 100 206 201 267 254 268 188 245 208 259 102 242 237 338 222 305 94 195 200 365 293 339 341 189 367 369 256 297 168 185 35 352 363 291 207 202 366 359 358 321 61 368 193 260 304 301 233 149 257 235 42 69 173 311 349 11 318 252 162 376 213 313 377 198 231 289 285 147 271 331 346 164 130 296 132 194 133 361 134 344 247 127 312 315 303 146 383 99 155 306 181 240 249 351 327 62 286 110 84 270 184 153 255 227 273 385 264 373 356 328 16 382 76 15 47 138 310 43 74 112 8 169 386 314 12 278 119 261 32 151 55 120 122 336 67 163 144 340 91 98 265 38 113 209 384 357 156 323 117 279 70 92 319 126 246 137 333 374 335 243 5 154 221 292 191 52 33 77 125 148 90 288 342 378 39 190 241 73 219 334 269 50 128 57 381 364 350 251 337 204 217 216 347 135 106 140 309 25 186 22 124 63 56 348 171 27 81 229 324 158 150 139 332 24 136 266 192 54 103 326 86 64 51 224 215 253 44 31 65 226 82 283 172 300 157 239 210 83 177 72 104 58 123 10 272 161 179 345 45 40 101 234 322 34 131 129 307 60 183 166 20 295 59 182 238 17 23 109 9 199 294 96 248 203 66 93 79 29 355 281 49 18 220 53 142 118 28 116 87 41 387 354 13 48 46 143 26 37 80 105 282 211 71 7 317 89 6 287 14 19 115 316 1 175 75 223 85 36 263 178 2 275 4 21 68 108 30 > 43 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 0.88 18 -0.15 19 0.01 2 -0.36 20 0.03 21 0.92 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 0.08 29 0.08 3 -0.68 30 0.08 31 0.28 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.45 49 0.45 5 -0.68 6 -0.86 7 -0.36 8 -0.53 9 -0.53 > 5.2 > 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 19 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 6 16 17 18 19 21 rings > 31 > 0 > 4 > 0 > 0 > 0 > 1 > 102 > 07DA616A00000003 > 104.1132 > 81.286 > 10006869 2 18188482472570486971 10050765 1 18409729561561288176 10119406 146 18049726209843238846 10411042 1 18192715763566657098 11045515 52 18121490525416052055 11578080 2 17702366532930721712 11763715 3 18120946267750997854 11991303 11 18041276552259384124 12160290 23 18116405133818754080 12166972 35 17697031806088657423 12422481 6 18121534351662787267 12553582 1 17975138956965135434 12643181 29 18123475982736730678 12788726 201 18262220197041470051 13004483 165 18339076115615460619 13540713 4 18272929415639099112 13583140 156 16515971354905794176 13690498 29 18339380634057000830 13692114 37 18196633134607129921 13757389 114 18191039919421429428 138480 1 16464733837645491432 14713325 29 18408606941817554178 14790565 3 17978230457314271720 15927050 60 18120374246695226306 16087824 20 18409727366664337901 1813 80 18123489420755190478 20101258 96 18264214767211410512 20587220 17 17122007703308452369 20775438 99 17336131347349031133 21133410 90 17560805506857322817 21307412 95 17698179361652948678 21641784 216 17824273802735107796 22182313 1 18200329710333587702 23559900 14 18268708313175032714 283562 15 18260544580423916050 3380486 145 18195529413848054907 38695281 34 17979068280636407556 4058900 60 17615419064883464912 4409770 3 18411697660323633503 46194498 28 17040038492523479023 469060 322 16370445553260903839 508180 173 17976507784976624383 5104073 3 18408316684698094008 513202 73 18408895035713862770 59025328 239 17482799631447259622 5969126 39 18266170811693322532 6669772 16 17767965333959340422 6677587 24 15243344176646560383 6700243 42 17912683286646318252 70251023 43 17617927476129458719 7164475 11 18264490753678904708 7237137 82 18335996350014321476 7399639 24 17841134865366403576 > 579.27 9.21 7.29 1.43 18.6 3.16 0.11 -3.8 0.51 -11.59 -2.36 -1.87 -0.98 0.33 > 1267.693 > 309.4 > 2 5 10 $$$$