21389287 -OEChem-04232418503D 46 48 0 1 0 0 0 0 0999 V2000 -2.2739 0.3493 -2.3290 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -0.8165 1.2179 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 2.3232 1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 0.1515 2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0107 -0.8336 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -2.1477 1.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 0.9171 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1666 1.7818 1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 2.8012 -0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 0.3845 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 1.2631 0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1980 -0.7711 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7440 0.1998 -0.0824 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7909 -0.3551 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 1.4740 -0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8114 1.5317 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 0.1310 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -1.8844 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 0.9983 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 0.8206 0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6247 -0.5799 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 1.8994 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -1.6134 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 -0.8313 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -2.8978 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -2.1158 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -3.1491 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -0.7405 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 1.1850 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 2.3343 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 -0.2066 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 -0.2549 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 1.2247 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 -2.2308 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -2.2798 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 -2.3519 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.3121 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -0.1834 3.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6280 -1.3567 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 0.9468 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -1.4310 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -0.0481 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -3.7026 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8148 -2.3127 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 2.4879 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -4.1494 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 3 16 2 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 7 19 2 0 0 0 0 8 22 1 0 0 0 0 8 45 1 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 46 1 0 0 0 0 M END > 21389287 > 0.8 > 1 363 336 122 250 427 212 263 44 259 347 120 188 278 145 437 433 81 411 345 164 352 301 209 369 167 124 395 381 103 313 97 360 372 63 434 184 222 210 150 408 126 255 80 285 277 414 25 389 148 206 298 231 366 75 243 378 275 355 135 234 419 133 399 338 357 323 227 306 299 134 186 157 335 224 274 304 88 400 130 39 431 282 436 426 287 223 228 412 204 351 94 240 422 174 141 232 284 341 214 423 374 356 213 198 424 415 105 5 354 96 83 273 370 270 123 165 156 290 331 377 348 315 32 257 430 305 322 140 276 385 346 417 172 396 416 289 266 380 149 196 406 187 384 41 61 111 185 143 272 317 303 100 244 77 280 59 152 13 226 321 171 362 388 264 397 73 359 405 293 332 343 418 20 62 101 386 383 202 116 92 192 428 9 99 113 393 229 211 108 432 373 292 241 253 93 294 173 51 72 109 312 112 365 82 71 201 42 69 314 131 37 195 429 205 110 169 154 170 18 421 191 24 138 344 175 221 102 353 327 98 379 158 382 197 36 66 300 260 271 70 376 3 162 7 308 160 320 318 310 435 337 392 53 54 6 136 407 177 115 398 46 153 233 410 17 217 29 297 125 216 90 242 409 401 256 55 203 252 402 22 361 230 67 176 48 144 40 65 57 254 364 147 118 358 325 64 19 349 27 302 181 390 179 403 180 394 425 333 31 387 91 30 117 330 74 106 215 52 340 178 23 121 155 281 258 319 26 21 86 194 311 367 295 129 326 76 84 12 208 151 207 368 220 168 79 420 15 87 238 190 159 248 279 89 251 225 161 34 283 324 269 261 182 199 247 58 334 35 296 189 10 200 268 47 350 45 78 166 245 146 342 28 139 50 127 375 391 60 183 8 307 309 38 132 33 56 104 291 11 95 137 14 237 404 114 239 107 265 16 413 249 49 119 68 288 163 4 262 286 218 371 267 329 235 43 328 339 219 2 85 193 142 128 236 246 316 > 34 1 -0.45 10 -0.59 11 -0.65 12 0.44 13 0.3 14 0.23 15 0.28 16 0.58 19 0.57 2 1.24 20 0.27 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 37 0.37 38 0.5 39 0.5 4 -0.77 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 46 0.15 5 -0.77 6 -0.7 7 -0.57 8 -0.65 9 -0.57 > 6.8 > 15 1 11 donor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 14 17 18 hydrophobe 3 8 9 22 anion 4 10 12 15 16 rings 4 2 4 5 6 anion 6 21 23 24 25 26 27 rings 7 1 10 12 13 14 15 16 rings > 27 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 01465FE700000001 > 34.5656 > 80.211 > 10319926 262 14836404722458516294 11595378 159 17632865226075905969 12107183 9 17769097843678270704 12422481 6 17488475087316038767 12596602 18 17988369268655148483 12633257 1 16415479354679551097 12788726 201 17704070715850819521 13167823 11 18342740684970775856 13533116 47 18412547617176631888 13583140 156 18339353166913279189 13690498 29 18194694670359706196 13726171 33 16414931824165703912 14251757 17 17676203559174335707 14910302 57 17313095324453272207 15537594 2 18271813466153233308 17349148 13 18060410296629416119 17857418 61 18059847342507738126 19377110 9 17917703630684141256 193927 3 18340206280825676686 20554085 129 15625670376283988187 20645477 70 18336530660761608228 20693207 138 17894352159430339686 21033650 10 15575273156279840764 21623969 137 18187927330276525458 22393880 68 17458617874559343482 22907989 373 13118296849453425889 235170 7 17458057179437132086 23557571 272 16877937278581099589 23559900 14 18187078460219064484 23598288 3 17846214419454078501 239999 70 18113616807470934000 25222932 49 17698991100911065966 312423 11 18342463608257087916 314194 84 18270959145465658608 34797466 226 16878234142050786869 46194498 28 16733561514459451150 5104073 3 17418373605709483490 5486654 36 18195532497845524658 7237137 82 11891636640738047545 960060 61 17677047932981552486 9709674 26 18261104162901125340 > 512.3 13.8 2.92 1.97 0.67 0.71 0.22 5.71 -0.58 4.43 -0.53 -3.09 0.14 0.05 > 1060.095 > 295.1 > 2 5 10 $$$$