114678 -OEChem-10181911293D 54 54 0 1 0 0 0 0 0999 V2000 0.5016 -1.0025 1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -2.0103 -1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 4.0420 -0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 2.0446 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 -0.4515 0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3285 -1.6878 0.6575 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5821 -2.5240 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -2.5764 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -1.2599 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -1.6537 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -1.7780 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 0.8533 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -2.4544 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 -0.1960 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -1.4181 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -1.5995 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -0.7266 -2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 1.8077 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 2.2990 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 -2.4504 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 3.2437 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 2.6982 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 3.6657 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 3.1351 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9866 -1.0515 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 -0.9278 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 -3.0879 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 -3.2511 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -3.2858 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -3.2105 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -0.8972 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 -1.1119 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 0.6217 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9478 1.3908 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -1.6138 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 -2.9566 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 -3.2438 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 0.3611 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -0.8404 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 -1.0695 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 -0.6778 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.1432 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -1.6703 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 1.9985 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4943 -1.8207 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 -2.9741 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 -3.1962 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 4.1750 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 3.5086 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 2.4423 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 1.7575 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 4.6013 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 3.8840 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 3.7080 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 43 1 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 3 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 3 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 114678 > 1 > 1 161 13 216 195 91 50 449 400 242 68 317 82 150 6 109 454 349 347 269 271 343 427 92 260 3 87 382 323 107 182 228 430 275 456 262 394 114 217 232 57 300 443 233 181 383 79 10 26 43 85 428 286 322 411 151 36 401 276 254 251 72 334 426 197 30 41 93 432 226 397 339 215 117 320 159 375 424 53 94 76 9 440 434 369 178 364 374 86 435 193 282 20 35 211 135 461 229 245 141 98 39 290 431 324 389 370 410 105 200 55 409 189 459 196 49 205 67 249 180 66 48 17 277 247 62 113 209 279 65 423 377 148 332 356 54 168 45 154 325 129 131 23 77 319 192 225 186 125 292 291 460 337 444 160 333 153 352 206 395 418 120 263 104 399 12 357 268 22 5 386 149 326 158 224 433 314 163 83 315 198 78 174 230 40 330 379 100 358 363 455 437 138 238 285 353 73 71 283 425 294 241 335 295 130 390 173 367 115 354 171 403 121 288 355 212 328 31 441 359 257 340 329 190 239 101 261 19 110 448 96 266 164 392 179 234 398 201 366 362 187 272 33 136 351 420 97 132 204 385 309 451 167 44 380 144 405 64 63 381 127 220 11 208 124 134 90 422 344 305 463 99 393 406 341 123 8 61 284 2 387 28 280 391 310 259 302 287 298 281 429 419 139 142 106 203 166 172 112 416 80 372 202 308 373 145 273 396 42 7 156 264 244 331 223 447 162 436 237 388 27 21 81 126 289 88 89 111 438 246 296 252 157 236 412 4 143 306 350 301 457 214 116 16 46 184 183 297 462 243 303 321 235 342 371 169 210 103 304 75 32 47 327 146 368 231 70 24 414 58 458 265 278 312 227 29 255 165 213 194 175 316 361 311 60 14 221 417 274 404 155 267 199 222 336 170 407 59 34 318 108 253 69 346 313 137 348 453 248 102 365 293 402 56 74 119 384 140 185 442 270 452 338 191 37 133 52 299 207 118 258 408 345 219 177 122 439 307 413 446 84 18 250 376 25 15 95 176 378 51 445 128 188 218 360 38 415 421 256 152 240 450 147 > 25 1 -0.68 11 -0.29 12 0.14 14 -0.29 15 0.54 17 -0.14 18 -0.29 19 -0.29 2 -0.57 21 0.14 23 0.06 24 0.66 3 -0.65 35 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.4 44 0.15 5 0.28 54 0.5 6 0.28 8 0.14 9 -0.12 > 12.2 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 21 22 23 hydrophobe 4 7 10 13 16 hydrophobe 5 5 9 14 15 17 rings > 24 > 2 > 0 > 0 > 2 > 0 > 1 > 15 > 0001BFF600000001 > 20.5903 > 50.805 > 10087517 78 18267861693110515114 10871710 139 18122623851837807481 1100329 8 18265903466563527577 17492 54 17762593124889464765 18336668 15 18041572330089217388 19930381 70 17762060243131475651 21344244 246 18194392514968044591 22899556 105 17913481626477650287 5282940 2 18338234972203833905 > 470.43 10.96 5.36 1.41 13.35 6.4 -0.35 -5.85 -2.75 5.32 -0.45 -1.46 -0.48 -1.65 > 927.675 > 279.9 > 2 5 10 $$$$