23724709 -OEChem-04252411173D 49 48 0 0 0 0 0 0 0999 V2000 8.4350 -2.9950 -0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -2.3012 1.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 0.6920 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 0.9844 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 1.7569 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 0.1841 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 2.4859 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 -0.6116 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 3.3226 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6799 -1.3988 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 4.0930 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 -2.2512 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 3.6392 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 2.3557 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 1.9074 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8191 -3.4098 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4995 -2.3702 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0390 -4.3941 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 0.3387 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 -1.2039 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 -0.8241 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 1.6911 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 0.2942 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 1.0617 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 2.4833 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 -0.5064 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 0.8723 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 1.7485 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 3.1382 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 0.0719 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 -1.3024 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 2.7024 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 4.0584 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 -0.7052 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 -2.0640 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 5.0630 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 4.2597 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0235 -3.5584 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 1.7022 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 2.4910 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5967 -3.9575 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1782 -2.9795 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5009 -2.5926 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6015 -5.1762 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 -3.9000 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6877 -4.8799 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4944 -0.5092 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 1.0653 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 -1.5040 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 38 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 49 1 0 0 0 0 M END > 23724709 > 1 > 1 268 212 165 259 5 386 50 133 383 308 29 380 207 267 238 176 59 423 200 179 314 156 107 143 193 276 56 153 210 424 6 341 220 221 262 15 138 320 127 233 294 339 387 147 125 144 231 73 416 33 348 8 311 381 184 254 114 232 71 161 164 196 152 65 224 76 319 335 228 419 172 234 392 123 351 365 290 408 111 384 398 337 168 250 371 91 208 137 353 359 204 51 110 211 89 21 284 247 301 399 382 218 181 102 90 13 129 38 286 297 186 219 187 302 148 393 230 119 103 222 266 372 304 283 409 350 357 11 370 37 291 206 411 146 415 288 379 26 66 190 345 180 86 226 100 54 209 173 316 177 391 10 360 287 202 40 157 330 3 340 315 57 162 331 101 245 277 139 346 22 61 347 251 140 410 363 17 333 43 255 192 117 329 62 191 216 109 275 376 407 122 413 39 243 362 356 121 307 324 417 300 167 374 27 85 366 418 377 296 171 87 223 368 49 306 88 400 395 134 94 188 361 412 25 93 4 149 41 75 388 270 263 142 282 344 23 325 317 328 55 16 256 195 343 155 132 272 12 130 310 150 235 334 322 295 135 332 159 2 420 64 281 229 285 205 28 342 406 260 327 355 69 77 265 108 321 336 414 278 53 240 313 293 131 84 422 390 124 44 106 166 118 326 421 201 158 178 82 63 274 35 244 242 7 227 169 36 170 112 47 299 120 394 183 352 236 213 58 31 70 269 83 271 389 375 312 289 239 126 113 154 34 203 253 401 405 136 354 116 264 174 338 163 199 396 78 358 74 20 198 14 237 197 185 175 249 9 68 24 349 404 115 214 18 246 67 323 99 402 280 279 292 42 217 48 318 309 225 364 92 151 397 189 257 373 19 72 160 145 298 96 182 81 32 95 385 60 403 273 241 79 52 45 261 303 80 258 98 141 369 128 194 425 104 248 252 367 97 215 30 46 105 305 378 > 24 1 -0.65 10 0.06 11 -0.29 12 0.66 13 -0.15 14 -0.15 15 -0.07 16 0.14 17 -0.29 19 -0.07 2 -0.57 20 -0.15 21 -0.15 3 -0.15 36 0.15 37 0.15 38 0.5 39 0.15 40 0.15 43 0.15 47 0.15 48 0.15 49 0.15 9 0.14 > 13 > 5 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 2 12 anion > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 016A02A500000001 > 17.8769 > 25.43 > 10669705 251 18130514041874251398 11273773 46 18408599250475340525 11463208 1 17683533110714888051 11761917 116 18410863157653997406 11963148 33 18190176781398058890 12174731 88 18200590423533348391 12645989 146 18410299128814743971 14344974 204 18268713818922660550 14428016 167 18410291432555128803 14671636 106 18411421679717454710 14931854 50 17531242855304475561 15019793 15 17977667503218993862 15152005 1 18411982489754913471 15152005 304 18339936985907635135 19438510 23 11240002256467751797 20621476 66 10159686998433587056 21585483 132 18186794756528958538 23569943 247 18338803429329092395 2748736 6 9078843939677422717 393628 194 9727625103536615595 406291 66 18409730668381332555 5718773 13 18410855468739468229 6327066 14 9007055755605171873 6712543 237 16128660751832509397 7970288 3 18411419531542931005 96874 4 18408323297781788012 > 414.56 27.58 6.4 0.85 16.81 0.01 0.05 -47.09 1.11 -3.23 -0.03 0.68 -0.2 -1.72 > 783.41 > 254.7 > 2 5 10 $$$$