5262098 -OEChem-04252404353D 42 42 0 0 0 0 0 0 0999 V2000 1.8975 2.3082 -1.2284 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -0.5123 2.2133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -0.3717 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 0.1143 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 0.4379 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 1.3100 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 -0.9244 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 -0.7993 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 2.3936 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 -1.3053 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 -1.3608 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 3.6404 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 -2.3995 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -0.3817 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 0.7927 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -1.5962 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 0.7526 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 -1.6365 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -0.4621 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 1.1850 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 0.8310 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 1.1088 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 1.6939 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 -1.8491 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 -0.5979 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 -1.5738 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -0.4819 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 2.7385 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 2.0221 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -0.4701 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -1.6448 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 -1.6909 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 -2.2304 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 4.4063 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 3.4159 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 4.0605 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5409 -2.6562 2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 -3.3069 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 -2.0751 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -2.5405 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 1.6679 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 -2.5909 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 M END > 5262098 > 0.8 > 3 261 425 322 170 52 263 79 426 403 259 194 208 2 414 177 421 231 394 20 321 73 405 185 230 36 54 369 295 39 398 385 270 364 162 150 420 82 127 69 376 329 205 47 294 149 225 288 90 390 311 23 400 245 381 85 389 179 314 117 262 103 374 151 15 193 34 212 386 202 159 267 368 9 359 287 59 167 241 280 355 97 411 407 50 289 147 81 377 99 332 175 67 325 312 164 293 388 327 26 204 415 88 347 121 144 64 110 183 397 46 387 417 242 406 229 395 160 320 258 163 423 357 6 157 304 402 40 272 277 279 31 219 48 393 107 345 199 416 195 303 89 283 305 266 17 112 269 80 427 13 234 25 101 399 168 148 74 240 78 98 53 189 371 255 367 284 192 408 186 248 351 375 198 209 362 178 43 326 224 136 380 302 382 56 138 301 145 404 310 169 29 396 109 275 228 274 94 392 76 174 143 83 316 75 254 7 61 278 391 315 123 285 126 356 226 418 419 333 84 165 337 141 218 125 300 339 108 161 350 95 122 220 424 352 214 68 113 173 330 37 348 111 286 24 370 366 10 128 187 282 184 299 344 378 11 342 91 324 211 271 309 250 217 331 379 51 153 191 363 71 383 346 257 260 139 105 114 77 365 93 334 152 256 158 180 210 319 35 349 196 65 133 134 72 142 66 203 156 119 291 171 353 307 354 413 181 176 18 343 251 118 188 243 318 21 298 200 166 104 338 410 124 102 216 33 276 372 106 265 146 296 384 306 14 130 308 249 182 197 135 129 328 238 221 131 5 268 409 361 358 45 253 58 55 49 232 213 62 207 235 116 373 292 264 100 297 38 239 201 87 154 137 115 12 252 190 340 92 96 86 132 140 227 237 155 22 222 360 41 341 28 70 172 244 281 19 8 246 323 30 16 273 60 336 215 317 335 422 401 1 27 57 290 32 206 233 42 247 4 313 120 223 63 412 236 44 > 17 1 -0.18 11 0.28 14 0.08 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 3 -0.36 4 -0.81 40 0.15 41 0.15 42 0.15 5 0.27 6 0.27 7 0.27 > 9 > 5 1 12 hydrophobe 1 13 hydrophobe 1 3 acceptor 1 4 cation 6 14 15 16 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00504B1200000003 > 38.7654 > 25.371 > 10165383 225 16198498461536819317 12202030 40 16588012516123969574 12363563 72 15140684699868955367 12596599 1 17895478016350612458 12633257 1 17968383350991044745 12824470 246 17749679579389229315 12892183 10 18341040831710449834 13103583 49 18042964277365613786 13965767 371 17274556350940983507 14178342 30 18263366888900673874 14341114 328 18267883833265791603 14787075 74 17615429372704079735 15163728 17 15625099939986252832 15880784 105 17023176133254286946 17974551 9 17838605670061638034 18981168 100 16342592638732844037 20681677 274 17895191159616219322 23559900 14 18053412949392046487 2838139 119 12390073896552010626 3187 122 18342181055333413033 3286 77 17603583066748817718 3797600 57 18121804947181550164 469060 322 17845924260290813823 484985 159 17027097945048935610 6442390 28 15553901004178946063 7097593 13 18045230344564985123 8988823 20 18043818800017494407 90316 7 18131629019509778925 9981440 41 17843102728680182243 > 383.9 8.29 3.01 2.24 2.45 2.47 -0.27 -3.88 6.21 -2.46 1.39 -0.33 -0.5 -0.32 > 743.743 > 235.7 > 2 5 10 $$$$