131752170 -OEChem-09042108203D 38 38 0 1 0 0 0 0 0999 V2000 -3.2004 1.9496 -1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 0.1848 2.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 2.1362 -1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -3.6122 -0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -1.9500 -1.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 0.0598 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2095 0.6838 -0.8088 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9072 0.4509 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.7839 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 0.3112 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 0.7439 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 0.6434 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 0.3727 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -0.4117 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.4291 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6556 0.5657 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 1.4451 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -2.3255 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -1.9461 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 1.3436 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 0.5662 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 0.4210 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 1.8513 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 0.3597 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 0.9175 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 0.9971 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 -0.4041 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 -1.4067 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 -0.2369 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -0.4202 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 0.5666 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 2.0728 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -1.3138 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -2.9997 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 0.3067 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2648 1.9694 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 1.6916 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -4.1942 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 32 1 0 0 0 0 2 13 2 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 131752170 > 0.8 > 1 348 374 284 83 272 337 308 398 254 326 192 234 280 233 342 381 340 244 150 405 131 78 88 373 40 394 325 94 318 294 339 66 167 322 194 364 361 282 238 380 105 345 154 230 216 255 286 186 358 217 366 93 403 224 130 319 268 317 173 292 397 313 193 160 354 296 104 314 265 396 251 266 332 349 44 379 369 227 197 140 324 175 180 351 115 260 267 11 101 288 270 81 248 239 106 52 338 126 383 293 281 331 204 378 13 388 223 145 41 401 279 297 84 289 232 23 336 341 404 323 136 205 298 97 395 312 375 246 43 402 385 328 301 80 86 408 236 74 285 269 249 185 327 90 406 34 368 135 357 252 347 372 359 72 198 25 382 399 141 258 307 387 85 108 334 335 257 153 243 110 235 120 229 311 370 184 189 17 355 363 365 100 237 92 109 273 389 188 228 3 22 7 182 172 68 142 356 241 158 16 209 316 346 320 169 63 291 117 36 6 103 231 113 47 18 305 245 164 39 33 304 79 102 122 174 96 10 299 98 275 263 152 259 19 27 191 264 121 214 99 12 67 215 58 71 384 119 24 37 333 15 329 128 201 55 203 127 213 409 187 155 277 287 353 262 76 137 212 111 271 124 407 343 156 170 56 261 222 240 9 300 54 278 163 178 171 367 31 59 49 274 65 146 26 82 344 302 50 159 206 400 21 42 276 371 157 242 219 35 118 362 32 114 376 134 51 183 306 60 70 107 247 391 138 139 144 393 162 148 38 62 377 208 190 250 177 360 30 125 202 14 386 295 132 210 330 352 20 123 149 64 321 77 165 161 179 53 61 310 95 199 218 225 5 309 211 207 220 253 8 290 315 73 46 168 129 89 176 75 181 390 2 133 91 283 28 392 4 48 151 226 221 166 195 116 147 196 87 69 350 45 303 200 143 112 29 256 57 > 25 1 -0.68 10 -0.29 11 -0.29 12 0.06 13 0.54 15 -0.12 16 -0.14 17 0.45 18 0.71 19 -0.3 2 -0.57 20 0.06 24 0.15 25 0.15 3 -0.57 31 0.15 32 0.4 33 0.15 34 0.15 38 0.5 4 -0.65 5 -0.57 6 0.28 7 0.56 8 -0.12 > 6.2 > 10 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 18 anion 5 6 9 10 12 15 hydrophobe 5 7 8 11 13 16 rings > 20 > 0 > 2 > 1 > 0 > 0 > 1 > 41 > 07DA60EA00000001 > 39.207 > 50.816 > 12119455 92 18261107500180508704 121448 382 17845934151146568886 12592029 89 18408882928079086354 12633257 1 16155088535855873376 12788726 201 17764580320067950774 12892183 10 15864350289624092464 13296909 8 14996277054795769285 13583140 156 16660912379055486564 14178342 30 16588311523473848985 15309172 13 18409169947811220096 15502722 9 18339924801253220982 1813 80 17269209254265683726 18186145 218 18343030990706221884 18222031 100 11169909524342593504 18915476 22 18337672988575615791 204376 136 18410015472168356432 21499 59 18412826906109901692 21524375 3 18336825394144177200 22094290 60 15267348430809417617 2255824 54 18057328275395888951 22907989 373 17694233557194836852 23402539 116 17203610406530643576 23419403 2 17551288064828913798 23493267 7 16343707621196713157 23557571 272 17023480642029842557 23559900 14 16516811334486564274 23622692 88 12468629513555799039 298252 57 18341323496361277426 4340502 62 18268450022025416091 474 4 18342464750512543512 633830 44 17988380203557565508 81228 2 17472128961230306464 81539 233 18408322164184812854 > 382.24 8.6 2.54 1.76 5.42 2.45 -0.24 -6.93 0.23 2.21 0.64 -1.29 0.25 -0.04 > 786.881 > 219.2 > 2 5 10 $$$$