71219153 -OEChem-04242411323D 71 73 0 1 0 0 0 0 0999 V2000 -6.0225 -1.4045 1.9510 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7505 0.7831 0.7466 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 -1.8792 1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 0.6719 1.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 3.1694 2.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 0.7348 -0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 3.0372 -0.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 0.3748 0.2958 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -2.0469 0.2225 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1135 -1.6808 0.1292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4211 -3.4123 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -2.0577 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 -0.2468 -0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9562 -3.8410 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -2.5686 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 2.2221 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -3.8929 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 0.8496 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 2.8427 0.8286 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9190 -0.0329 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -1.9494 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 3.1592 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 2.1259 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 1.9706 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -0.6605 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 0.5388 -1.6509 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0594 2.0092 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 0.3576 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 0.8517 -2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -0.1959 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -0.4480 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -1.4682 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 -0.0353 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3502 2.1223 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.3032 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -2.3973 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -3.3680 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -4.1789 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -1.0508 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -2.7019 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 -0.1650 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -3.1427 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -4.8282 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -4.1817 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -4.6730 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 3.8000 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 0.0783 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 0.8654 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 -0.8743 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 -2.4379 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 3.1557 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 2.8682 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 4.1911 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 1.9082 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 1.3355 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 3.0702 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -1.3225 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 2.3148 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 0.9365 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 -0.4181 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -0.8198 -3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 1.4223 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 2.3394 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 1.9125 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 0.2866 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 0.7397 -3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -0.5577 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 -2.2267 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2516 2.7101 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9947 1.7071 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5859 2.7801 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 10 1 0 0 0 0 3 57 1 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 5 63 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 27 2 0 0 0 0 8 31 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 32 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 71219153 > 0.8 > 1 145 239 347 168 349 192 317 385 99 91 300 206 329 406 302 58 390 403 186 400 409 265 252 417 279 151 275 120 312 196 338 248 393 229 307 42 293 18 236 117 402 60 66 56 223 294 377 219 416 324 401 205 176 246 183 408 198 366 290 313 189 88 226 332 27 65 330 147 254 12 404 174 69 394 399 194 115 277 292 238 373 221 412 335 85 100 110 333 392 82 207 177 92 96 415 284 64 308 128 166 270 339 49 187 261 326 411 167 384 126 213 234 83 101 107 360 94 311 363 285 343 154 253 243 11 314 63 351 235 222 334 216 215 286 78 249 378 184 291 129 325 13 185 79 380 342 379 318 240 39 271 320 266 161 395 17 263 375 47 372 112 341 123 323 344 36 337 32 242 155 134 34 218 268 259 287 398 111 122 211 355 24 51 352 45 283 28 38 149 413 114 322 340 405 72 30 203 383 190 75 304 232 328 202 273 43 365 21 245 159 50 48 299 142 260 70 209 321 227 104 81 108 15 419 52 54 241 368 178 109 264 146 348 157 224 418 8 182 102 306 26 420 7 251 353 255 371 153 10 257 298 87 139 237 350 228 191 362 19 367 256 71 98 125 169 61 217 297 133 381 305 124 358 396 165 4 20 127 303 269 181 76 14 175 59 144 370 244 3 141 387 55 116 22 195 276 201 23 316 9 231 220 382 148 262 121 150 160 212 295 386 281 130 25 374 369 6 73 163 267 137 158 309 5 106 278 274 319 210 84 356 86 97 171 301 35 164 391 37 44 296 68 336 247 288 376 397 95 2 204 193 282 327 280 414 33 188 208 359 57 135 250 67 140 361 170 173 41 289 16 172 331 80 272 46 200 180 388 29 138 89 40 74 179 131 346 345 103 214 310 90 136 389 407 162 105 152 77 233 230 354 62 143 410 258 31 132 199 357 156 118 113 93 197 364 225 119 315 53 > 33 1 -0.08 10 0.28 12 0.14 13 0.06 15 -0.28 16 0.06 17 0.14 18 0.45 19 0.28 2 -0.29 21 -0.29 24 0.06 25 0.14 26 0.42 27 0.66 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.43 34 0.23 4 -0.57 5 -0.68 50 0.15 57 0.4 6 -0.43 63 0.4 67 0.15 68 0.15 7 -0.57 8 -0.57 > 5.4 > 12 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 3 16 22 23 hydrophobe 5 1 8 31 32 33 rings 6 9 11 12 14 15 17 rings > 34 > 2 > 3 > 2 > 0 > 0 > 1 > 4 > 043EB7D100000001 > 72.0547 > 60.908 > 10165383 225 18187092775883022310 10864689 126 18264219032093479343 1100329 8 18339911702378389094 11763715 3 14562801106568063109 11828532 37 13973667461127063887 12128747 34 18264208020398322805 12156800 1 16464537472489551516 12422481 6 18114185267746336527 131258 43 17766299582439145334 13140716 1 18196638800127851202 13402501 40 18260274061455181219 13583140 156 18116138996434398223 13726171 33 17832988631014125016 14114211 68 18188229640962931502 14725015 67 18262232206207860234 14765038 42 18057879333228199160 14840074 17 18060699468614775743 14955137 171 18201165356034055558 15328829 1 17131535190684759125 20465049 17 18410867555621549270 20764821 26 18192693739385709226 21458453 9 18116163349099452915 21585483 110 18410572877656498287 22122407 14 18130515145907225337 22889206 1 18261673675897865947 23559900 14 17822580417151846239 3178227 256 18409165498541417890 3411729 13 18341901796527600205 3459 39 15554173558692841769 354706 109 18190730016129961795 392239 28 18409728460805364547 394071 54 18200043845963422163 437795 51 18339375131459952958 552612 73 18115304476194716517 6086070 43 17632566189695619109 9896288 288 17626955171595299392 > 673.08 15.13 4.52 1.92 25.85 1.52 -0.34 -5.2 5.61 -4.82 0.85 0.69 0.07 1.35 > 1362.911 > 395 > 2 5 10 $$$$