5352089 -OEChem-09042104103D 53 53 0 1 0 0 0 0 0999 V2000 4.8098 1.3208 -1.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 2.9583 0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -1.7440 0.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4122 -1.3671 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 -0.4548 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -0.7223 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -2.3797 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -2.8445 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 -0.4582 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 -0.1623 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 0.3203 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 0.6495 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 0.8646 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 0.9992 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 1.4818 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 -3.8084 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 1.0158 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 1.8212 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 1.7909 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7445 1.1931 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6969 0.2412 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1652 0.4863 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3309 -1.2018 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 -2.2601 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 -0.6742 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 -1.3964 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 0.1901 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -1.7996 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -2.5035 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -3.3740 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -2.9060 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -1.2615 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 -0.7700 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 0.1093 2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 0.0249 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 1.7578 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 2.1171 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -3.8847 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 -4.5520 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9005 1.9047 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 0.1718 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 1.8979 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 1.6965 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 2.7265 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0598 2.2201 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 2.1536 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 3.3988 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7324 0.1431 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5243 -0.0478 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3802 1.5506 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 -1.4147 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 -1.8290 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 -1.5284 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 46 1 0 0 0 0 2 18 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 16 2 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 5352089 > 1 > 1 383 209 370 201 156 119 342 292 262 40 199 308 376 364 94 310 28 283 136 231 98 225 163 222 135 166 116 382 389 99 362 323 110 152 243 79 250 195 306 281 36 17 71 230 29 203 332 267 95 280 327 340 122 334 272 212 19 390 126 83 189 380 254 118 208 56 343 377 275 322 273 132 395 369 372 286 236 2 168 191 269 192 235 253 252 61 109 64 172 159 60 316 335 210 202 318 238 266 234 348 239 57 337 106 289 93 8 232 387 374 87 200 218 33 328 173 9 290 107 284 157 313 169 161 104 400 276 197 258 35 50 375 31 404 406 155 245 233 51 176 249 124 204 263 85 401 295 279 162 58 326 271 206 367 111 211 324 100 78 80 194 403 345 317 46 142 349 92 311 379 304 171 237 139 397 190 248 66 228 384 359 65 297 24 62 158 268 45 325 293 151 55 255 52 217 336 386 154 396 240 179 385 53 278 363 216 351 48 229 41 130 213 320 398 15 91 177 285 354 21 227 341 63 407 20 193 259 264 381 165 314 393 11 288 241 153 388 25 70 184 43 226 357 147 183 346 402 18 356 103 181 3 150 350 59 54 102 69 298 170 81 26 180 365 302 138 47 22 182 117 167 358 261 373 74 368 88 144 224 307 149 260 394 38 108 319 76 246 23 67 134 112 353 299 34 4 330 6 120 145 68 143 125 164 399 187 198 178 89 131 333 115 114 188 339 113 129 256 27 133 127 321 160 37 301 338 221 140 391 214 12 223 408 186 7 242 86 44 105 137 14 123 305 32 296 287 303 366 146 270 352 30 73 90 13 220 207 244 121 205 309 360 294 274 219 16 378 82 300 347 247 39 405 329 331 251 72 5 77 277 96 101 282 174 49 257 148 10 84 141 128 344 355 42 75 97 175 215 312 392 265 361 315 185 196 291 371 > 31 1 -0.53 10 -0.15 11 -0.15 12 -0.28 13 0.14 14 0.08 15 -0.15 16 -0.3 17 0.14 18 0.08 19 0.14 2 -0.53 20 -0.29 21 -0.28 22 0.14 23 0.14 3 0.28 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 45 0.15 46 0.45 47 0.45 5 -0.14 6 0.14 8 -0.29 9 -0.29 > 8 > 9 1 1 donor 1 16 hydrophobe 1 19 hydrophobe 1 2 donor 1 7 hydrophobe 3 21 22 23 hydrophobe 4 12 13 17 20 hydrophobe 5 3 4 6 8 9 hydrophobe 6 5 10 11 14 15 18 rings > 23 > 0 > 1 > 1 > 0 > 0 > 1 > 10 > 0051AA9900000001 > 56.1619 > 45.695 > 10165383 225 18409173225335361204 10378564 45 10087639291373198067 10613725 11 11527952257644613485 10670039 82 15410625744238964185 12596602 18 18273218603918267521 12670545 2 10087640407400329500 12730499 353 18341618117863765266 13009979 54 17056962854155273714 13533116 47 18271527482025656283 13955234 65 18340764832569439698 14114211 68 18339938086025021476 14461889 52 18187650240962779107 14565420 104 18335413616924758616 146900 427 18412258446019485825 14787075 74 18187365445928615553 15183329 4 10519991478508725905 17349148 13 12468637175693091693 17844677 252 18198065781584609441 20465049 17 18130516262334822150 20511986 3 17967523576755359427 20567600 234 17675925421814481605 21049683 271 18193000318815803534 21365058 113 17841446834104436062 2303208 19 12103551031808417765 23559900 14 18046341933989184407 239999 70 18262519178363297419 2637199 183 18131637768426726140 4325135 7 17603585235960542285 4340502 62 18040150721378011819 5104073 3 18191299391311973529 54076057 255 16415480480272362585 57527585 21 16691859448333046940 6442390 28 18339644550500841342 6443934 186 18260546745081800947 8988823 20 14201402702579916757 960060 61 12031502233035278152 > 461.59 16.25 3.13 1.44 36.48 2.1 0.18 -7.24 1.46 -4.89 -0.1 -1.64 0.19 0.14 > 930.767 > 271 > 2 5 10 $$$$