12940701 -OEChem-04192421593D 52 55 0 1 0 0 0 0 0999 V2000 0.7951 3.3441 1.0386 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -1.6790 -0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -2.3617 0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 1.2293 2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 -2.9988 -0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 0.5236 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 0.8572 -0.8359 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7982 -0.5197 -1.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9901 0.4438 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 1.0291 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 1.0368 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 -1.6227 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 1.8846 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 2.8477 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 1.9736 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 4.0440 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 -2.7223 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 -2.6533 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.9204 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 -3.2933 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -2.1629 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -1.7065 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -0.4169 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 0.7874 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -0.5003 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 1.9664 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 0.6786 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 1.9119 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 1.4628 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 -0.7935 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9634 -0.0396 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -0.1175 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0651 1.4522 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6777 0.3493 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 2.0166 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 1.1260 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 0.4289 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 3.1893 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 2.3680 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 4.7272 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 4.5984 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 -2.5954 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -3.6954 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -1.2966 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 -3.9564 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -1.5635 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -2.4927 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 0.8371 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 -1.4568 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 2.9271 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 0.6363 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 2.8299 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 12940701 > 1 > 1 455 229 195 3 176 286 107 418 384 92 19 426 258 405 409 61 186 14 228 366 97 231 365 444 352 39 380 375 429 36 218 144 116 240 401 370 13 129 120 311 345 184 204 306 268 182 222 273 318 450 83 361 419 417 272 170 255 63 55 10 178 270 183 383 249 8 20 330 214 12 157 117 246 335 328 250 187 377 112 220 438 22 432 65 287 441 93 203 23 253 226 91 248 121 333 171 35 90 313 265 390 279 70 412 206 126 437 295 31 197 7 82 131 72 403 420 6 388 406 347 15 280 354 114 224 64 445 71 69 110 128 209 293 24 172 446 155 133 33 275 86 159 42 242 32 292 243 431 320 98 244 402 276 239 423 154 296 213 234 331 132 424 407 59 300 152 109 329 94 363 351 451 160 108 130 257 408 75 358 227 301 67 393 201 219 269 266 179 443 47 359 256 17 264 342 289 308 37 369 238 124 101 153 387 68 212 45 392 18 134 271 21 223 188 373 102 54 80 106 302 199 53 189 167 277 192 138 378 349 44 60 348 247 11 340 89 421 453 439 118 389 216 322 267 190 303 283 398 85 76 399 325 181 341 30 290 332 62 194 96 396 307 364 344 285 448 404 315 339 288 379 410 136 281 309 447 173 232 95 372 262 169 284 25 2 230 27 196 374 215 200 66 346 355 58 142 74 127 261 191 122 56 140 151 415 323 221 334 49 48 356 337 211 164 336 414 141 338 314 298 41 427 28 123 442 367 297 4 99 146 158 299 205 259 434 326 294 343 362 316 40 371 394 368 145 321 156 237 73 449 26 413 185 165 77 180 9 327 202 304 147 452 254 5 291 217 400 135 433 252 210 319 260 115 100 416 105 454 282 235 263 236 34 111 278 386 29 208 148 168 57 425 353 241 435 149 162 456 161 119 360 174 382 139 324 436 312 81 225 50 430 385 251 395 88 310 422 52 391 305 87 177 79 46 84 175 428 198 104 125 233 193 317 440 207 163 411 350 357 245 274 51 38 103 143 166 376 137 43 78 150 397 113 16 381 > 38 1 -0.37 10 0.09 11 -0.19 12 0.72 13 -0.12 14 0.14 15 0.7 16 0.23 17 0.46 18 -0.18 19 -0.15 2 -0.43 20 -0.01 21 -0.04 22 0.32 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.57 30 0.1 37 0.15 4 -0.57 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.28 50 0.15 51 0.15 52 0.15 6 -0.19 7 -0.06 8 -0.1 9 0.09 > 8.2 > 6 1 3 acceptor 1 5 acceptor 3 6 9 10 hydrophobe 5 1 13 14 15 16 rings 5 5 18 19 20 21 rings 6 23 24 25 26 27 28 rings > 28 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 00C5759D00000001 > 54.5908 > 30.447 > 10498660 4 18410296938824268282 10670039 82 18266468607535572702 11112241 14 16699186490392782224 11578080 2 13408521769672933414 12553582 1 18340477894372872465 12788726 201 18339923688761869288 13122387 1 16537074015241727344 13402501 40 18340484564541199616 13560911 43 18043245743752902842 1361 2 18334296513116712732 13617811 41 18335405877694956005 14114211 68 18188512193343404294 14114211 80 18271540787101083787 14117953 113 18336538310024743396 14363568 33 18048326835950098889 14790565 3 18123753059086401993 14840074 17 18337405871854164097 14931854 50 18412268298838091164 14932702 115 18197228151034751224 15210252 30 18189054356008599108 15297060 5 18342750641121491656 17492 54 18407760339286015280 20715895 44 17899118430852293733 20764821 26 18267285703240373744 21623110 236 18410858737742187675 23559900 14 18268420231568631570 238 59 18262807255321459440 27425 322 16805318924859436757 3298306 158 18410283740104911845 3680242 22 18336542716323546538 463206 1 18409452500666615968 57307002 19 17981866834478058640 > 556.6 11.22 4.69 1.4 0.92 0.35 -0.12 1.37 4.12 -1.09 -0.28 -0.35 0.49 -0.15 > 1187.407 > 313.3 > 2 5 10 $$$$