60237154 -OEChem-04192423113D 56 58 0 1 0 0 0 0 0999 V2000 -1.7160 -2.1578 1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.1892 2.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 1.1597 1.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -0.4832 -0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -1.9681 0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 -0.5332 2.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 0.5186 0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7580 1.9409 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 2.1242 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 3.5368 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 0.3447 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 3.7339 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -2.5966 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -3.0663 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -1.7491 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 0.6164 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 -0.0870 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -1.2401 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 5.1252 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -0.1675 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -1.6069 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0562 0.4562 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 -0.2472 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -1.5810 -1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 0.2254 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4151 0.0244 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 0.5460 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -0.8706 -2.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 0.1916 -2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 0.3466 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 2.6728 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 2.1624 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 1.4030 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 1.9297 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 4.2733 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 3.7173 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.2545 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 3.5768 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 2.9917 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -2.0689 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 -3.4750 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -3.7462 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 -3.6665 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 0.9552 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -0.2908 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 5.2986 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 5.8952 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 5.2434 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8247 0.6682 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7082 -0.5798 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -2.4125 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.2768 3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4631 -0.0994 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 1.3793 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -1.1532 -3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 0.7420 -3.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 23 2 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 60237154 > 1 > 1 338 242 343 179 388 288 40 166 62 263 156 80 291 193 347 337 216 9 164 351 208 203 383 17 77 51 129 233 75 52 174 48 285 258 44 120 100 259 235 67 144 37 387 379 401 322 57 253 196 405 71 269 238 66 146 249 415 152 329 8 13 267 63 201 125 412 82 410 272 395 385 122 85 177 299 112 10 140 16 162 266 260 176 74 12 182 30 118 305 414 331 368 378 403 61 11 212 320 333 106 204 393 108 110 138 261 117 142 149 248 386 221 318 321 83 295 28 276 307 86 346 315 382 273 91 126 34 202 93 302 33 101 296 123 381 137 155 357 239 165 300 334 143 369 116 199 151 134 384 316 88 97 3 191 250 128 363 231 161 18 158 411 124 314 50 222 59 49 309 290 232 20 43 227 53 195 256 389 392 2 42 76 215 190 344 102 32 409 5 352 111 130 353 147 362 194 339 367 94 103 313 178 311 254 207 114 45 60 330 145 105 396 7 115 159 417 374 360 119 218 406 279 64 186 271 54 265 167 298 278 23 185 283 184 297 181 55 47 277 175 404 304 308 170 198 26 98 68 237 135 69 391 65 398 188 169 319 38 268 340 375 294 99 246 342 22 58 209 284 377 226 19 324 29 400 326 73 376 370 349 163 348 133 245 243 292 293 332 264 36 224 139 341 131 354 262 217 413 24 240 301 257 21 127 96 189 323 84 210 286 306 230 14 104 397 4 241 200 205 419 92 303 225 160 345 223 416 220 399 136 31 365 213 56 39 214 153 402 270 90 420 312 336 192 6 95 35 187 282 236 15 390 361 252 25 289 87 244 70 180 171 380 27 325 107 46 366 154 41 150 356 373 274 113 79 255 287 328 121 408 364 407 206 317 234 141 281 228 89 172 251 418 359 157 310 78 219 72 327 394 109 148 372 335 371 168 229 280 173 197 132 81 275 183 350 358 211 355 247 > 35 1 -0.57 11 -0.14 13 0.06 14 0.3 15 0.57 16 -0.15 17 -0.15 18 0.12 2 -0.57 20 0.09 21 0.69 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 37 0.37 4 -0.73 44 0.15 45 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.49 7 0.44 > 10 > 10 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 4 8 9 10 12 hydrophobe 6 11 16 17 22 23 26 rings 6 18 20 24 27 28 29 rings 6 5 6 18 20 21 25 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0397256200000001 > 62.4893 > 50.771 > 10369192 42 16269920542539315778 10498660 4 18337402603062389470 11221954 11 17905893935230401480 12166972 35 17604141511344920538 12553582 1 18410296891347792289 12788726 201 18337398119322403581 13009979 54 17756140090454937938 13140716 1 18190738837422737185 13224815 77 18267016164130869895 13583140 156 15865222198218243229 1361 2 17917432051111477871 15001296 14 18341045328852334333 15210252 30 18340779177791603528 15664445 248 18341898476312808064 161222 10 17702928349187019263 17492 54 18263380195094712596 1813 80 18272646810521785689 19319366 153 17894345588378505178 23558518 356 17685773927451872021 23559900 14 18129950094934359909 2818148 4 17553783766928328043 34797466 226 17203319014869597899 394071 54 18272089422429927809 46194498 28 17060341795025982252 484985 159 15115115308252204268 513532 50 18131067126123801670 53794403 172 18195251241717662365 > 564.26 10.96 4.25 2.16 17.34 5.62 0.32 0.83 3.35 -3.82 -0.61 -2.44 -1.23 0.14 > 1187.872 > 314.3 > 2 5 10 $$$$