57509097 -OEChem-10101916033D 52 52 0 1 0 0 0 0 0999 V2000 -1.1855 1.6432 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -0.9983 0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -0.1090 -1.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -0.3312 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 0.6830 0.1758 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0497 0.6772 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -0.1183 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 0.9058 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -0.1092 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 1.7540 -0.1496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3379 -0.0962 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -1.7784 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 3.1504 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 1.3410 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 2.4798 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 1.2107 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 0.0160 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 -2.3008 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -3.3057 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -4.7137 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -0.2962 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 0.4651 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 1.6662 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2403 0.8407 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -0.8925 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 0.8400 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 1.8988 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 0.1296 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 -1.1079 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 1.5823 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7388 0.9199 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -0.7943 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.2335 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 -2.4958 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -2.0342 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -1.9395 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 3.4474 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 3.8810 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 3.3076 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 2.5175 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 0.9030 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 0.4804 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 2.1629 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 2.3869 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 3.4523 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -2.2946 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -2.5596 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 -3.0093 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 -3.2809 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 -5.0429 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -4.7670 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -5.4147 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 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 11 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 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 40 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > 57509097 > 0.8 > 1 42 164 211 277 448 284 196 347 311 126 128 300 391 100 329 169 306 394 204 408 307 80 75 281 162 101 392 336 341 83 445 188 165 268 410 200 65 292 71 302 400 96 231 152 449 364 437 187 333 156 163 401 373 344 440 412 136 217 421 20 316 97 209 67 416 274 180 249 90 414 265 243 263 315 260 191 451 189 199 237 387 386 454 27 413 427 366 120 430 233 396 318 68 223 310 74 104 397 179 406 182 221 352 308 34 160 107 314 91 343 447 170 349 359 376 127 378 185 270 247 328 138 278 267 431 419 319 230 203 244 279 158 297 88 342 294 384 242 124 438 18 465 369 173 435 135 144 305 453 456 78 346 66 411 338 149 340 272 31 355 228 337 236 459 40 53 222 266 446 313 148 420 93 379 33 309 358 92 206 119 429 335 255 283 326 398 174 286 422 258 184 280 102 381 353 111 423 320 287 259 154 48 388 433 425 432 464 312 105 321 404 82 44 385 426 143 443 201 299 248 441 21 5 405 225 194 52 121 238 354 257 38 363 86 361 35 183 351 155 171 375 214 331 9 37 417 246 205 264 63 167 125 79 213 12 350 303 226 132 273 47 58 372 339 362 112 288 436 216 455 151 85 348 371 99 41 269 345 159 114 271 29 137 178 197 10 301 51 145 457 77 224 6 95 208 175 282 428 130 380 59 103 383 458 87 212 2 157 252 291 434 146 239 28 463 289 227 73 76 55 439 19 215 89 133 166 46 235 110 395 32 190 322 261 150 16 54 254 402 407 327 56 377 207 461 240 109 332 232 129 43 69 202 70 116 49 390 444 424 192 324 186 62 115 462 141 39 123 218 251 393 356 94 418 365 24 36 450 181 250 442 81 382 131 118 219 106 153 367 389 298 45 64 139 193 17 195 452 295 168 290 177 409 4 161 13 98 11 15 323 198 23 360 330 113 14 3 172 7 140 147 50 285 304 357 415 22 325 122 57 234 334 241 293 30 399 210 374 220 176 60 296 256 275 72 262 8 276 25 84 142 460 245 26 108 370 253 317 403 368 117 134 229 61 > 7 1 -0.56 10 0.28 14 0.34 17 0.66 18 0.28 2 -0.43 3 -0.57 > 8.2 > 6 1 1 acceptor 1 20 hydrophobe 1 3 acceptor 3 14 15 16 hydrophobe 3 4 11 12 hydrophobe 6 4 5 6 7 8 9 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 036D84E900000001 > 51.0691 > 30.447 > 10366900 7 17917134113472399496 107951 10 18196110866520815319 12553582 1 18410294752232104109 12592029 89 18121496856941514985 13140716 1 18051969526505060259 14251740 79 17696494892152807150 14251745 187 18273211972198559762 14251757 5 18337126630101964654 15415430 112 18409459093620516740 15422964 175 17765431341729888415 15664445 248 16813199343986687269 15840311 113 12902107506747303933 16752209 62 18335687335353718149 16945 1 18409440371510192921 18785283 64 15819343576406393272 19591789 44 18266748987095311811 20028762 73 18272939362683649375 20645476 183 18114467768687162677 20645477 70 16463322739579973087 20871999 31 18410857637787812365 20905425 154 17262156926481187351 21197605 99 14587028235739381194 21452121 199 17832975427297180427 21665056 4 18409730621468741975 23184049 29 18120928670784435467 23402539 116 18114184078314708692 23557571 272 18053089902809699242 23559900 14 18272091553281643852 23566358 27 17830478406663859749 43471831 8 18050289167974306521 465052 167 17896341206736672521 4921388 177 18340497724352649654 6443956 14 17545044161860075799 74978 22 18335976562340605925 81228 2 18269263733401729747 8809292 202 18272937085580199526 9709674 26 18129370652295407110 > 393.98 6.4 4.18 1.5 3.64 5.11 -0.17 -0.04 0.91 -4.05 -0.19 0.75 -0.15 0.38 > 775.439 > 236.7 > 2 5 10 $$$$