54678676 -OEChem-04192408443D 49 50 0 0 0 0 0 0 0999 V2000 2.6867 -2.1078 1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 2.5270 0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 1.6851 -0.3039 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 0.0648 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 0.0172 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0777 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 -0.0052 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 0.1627 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8411 -0.0755 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 0.1492 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9462 -0.1521 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 0.2095 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3216 -0.3117 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 -0.8277 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 1.5693 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 -0.6673 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 0.6116 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4283 -0.3553 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 -1.7186 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 0.8451 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 -1.4893 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 -0.2088 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -0.8036 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 0.9606 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 -0.8734 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 0.8864 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 0.9327 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -0.8303 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 0.8890 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 -0.8657 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 -0.6828 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 1.0717 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0049 0.8019 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9027 -0.9557 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 0.9773 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.7603 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7575 -1.0001 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9270 0.7558 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5082 0.5224 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3490 -1.2329 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2887 -1.1975 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4021 -0.4705 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4494 0.5673 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 2.5975 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 -2.7398 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 1.8408 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 -2.3160 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -2.4868 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6780 -0.0343 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 48 1 0 0 0 0 2 15 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 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 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 49 1 0 0 0 0 M END > 54678676 > 0.8 > 1 317 273 463 292 255 474 249 202 415 116 91 388 448 64 460 346 458 394 454 33 465 94 279 174 303 280 471 246 469 12 266 268 447 85 462 432 48 240 40 461 13 192 90 271 370 296 278 442 11 261 239 228 65 258 393 176 170 455 126 441 154 443 39 472 205 6 151 407 185 391 459 289 148 416 428 248 269 320 440 146 128 108 409 276 137 30 73 418 121 230 247 457 15 168 178 164 52 150 378 130 41 411 197 134 155 56 233 385 473 358 195 332 51 8 412 122 60 323 468 188 105 93 421 206 103 353 42 234 245 397 244 423 229 76 181 431 227 203 392 263 2 282 389 470 10 162 326 243 222 127 96 242 177 149 67 66 14 28 435 156 161 102 115 375 270 466 265 417 254 294 119 452 215 419 89 291 193 21 387 293 374 367 139 43 446 313 95 420 285 81 287 120 256 410 305 62 307 68 58 142 50 9 53 20 433 172 369 406 223 277 231 22 163 456 236 340 386 187 166 224 147 327 429 210 364 37 337 136 405 132 117 189 214 297 404 359 345 143 35 425 362 322 63 301 113 453 308 260 351 348 129 427 398 262 336 219 241 109 373 436 357 4 366 395 61 218 450 77 355 74 184 451 3 237 190 402 111 252 78 29 339 298 34 426 365 82 135 330 274 84 382 306 445 87 253 47 422 331 434 379 118 232 194 290 54 158 333 71 204 133 449 114 334 250 302 106 97 324 401 414 160 186 304 171 44 408 439 152 221 18 437 216 318 19 264 267 104 49 112 213 272 123 180 257 286 288 145 314 25 361 88 217 338 45 400 107 325 59 281 169 399 212 31 235 413 75 329 141 310 27 131 396 312 350 464 328 23 335 371 101 430 352 225 201 144 207 153 46 196 381 275 475 363 383 467 349 199 16 360 36 32 83 124 7 376 182 259 343 17 157 384 300 173 26 167 72 380 79 38 159 198 100 438 5 69 309 55 319 311 403 226 390 356 179 377 295 444 165 191 208 92 299 24 86 211 424 80 284 140 125 209 175 344 368 98 138 70 341 99 347 372 110 251 354 57 238 200 283 220 183 342 316 321 315 > 19 1 -0.53 10 0.14 12 -0.12 14 0.05 15 0.62 16 0.03 17 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.55 44 0.37 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 > 9 > 6 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 donor 6 16 17 19 20 21 22 rings 6 3 12 14 15 16 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 0342549400000001 > 34.6594 > 30.471 > 10 15 10592040258767334227 10299344 5 18131071528966166859 106641 1 13614518550629362114 10693767 8 18341614755590700942 11135609 127 17822862017073388668 11386260 185 18336541716266878525 11638347 137 11959735962497665989 12236239 1 17918003745876899720 12592606 108 17989486342979041559 12730499 353 17603592919530415562 13668630 136 17847063277016767703 13685833 64 15554448491737995323 14251757 52 14562532881755071791 14251764 46 17917992775918515183 14294032 229 17201379373327265817 14933364 13 18186801383958595909 15152005 1 17553773854746788230 15183329 4 18410013213337448889 15188451 53 15626226810186413243 15475509 35 15051176650377848670 155225 1 14490477494956034814 15690457 1 16272205289342319071 16120349 18 17988921215145307816 1754911 235 17967527979334007279 1818759 1 17561084722792258079 21095086 128 18060135462837988407 21150785 3 18040716966046070215 21315759 40 17489591173744530931 21781051 124 17346319362527190775 221357 26 18334295357580313572 22224240 67 9511460013994081825 22956985 138 16483904012376730446 23523766 6 16084436053132337562 246663 6 17275386508765055607 29717793 49 18131358496678690776 3004659 81 18273492381996864699 4340502 62 9727633899492383256 5104073 3 10014715213848738788 5283156 175 17775568637533131369 59521099 67 17846213397447665521 59682541 35 9367340436708972079 59682541 52 18334014973514473882 6438161 24 17989202642254586691 > 436.03 28.37 1.56 1.17 79 0.26 0 -7.37 14.25 -3.18 -0.08 -0.28 -0.11 -0.46 > 887.617 > 252.4 > 2 5 10 $$$$