11131276 -OEChem-04242413543D 55 55 0 1 0 0 0 0 0999 V2000 -2.7232 4.1025 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 3.2165 -2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.4075 1.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -3.9401 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -3.2962 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 1.9848 -0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5032 1.5063 -0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6146 3.2192 0.7991 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1831 2.8402 -0.8257 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3764 3.8684 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 0.9586 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 0.7536 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 -0.2730 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -1.3712 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -0.4885 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -1.2392 1.4430 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1008 -2.6059 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -1.7013 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -0.5525 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -1.0189 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 -3.2996 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 0.1303 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3453 -0.3865 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 2.3046 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 0.8919 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 2.9494 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 2.7961 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 4.8259 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 4.0572 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 0.6432 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 1.4278 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 1.2549 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 0.0477 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 -0.7061 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 4.3694 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 2.5483 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 -1.6626 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8831 -0.9637 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -1.0010 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -0.6398 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 -2.3066 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -3.3263 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 -2.4450 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -2.2309 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 0.0042 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 0.1515 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 -1.6125 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -1.6871 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6563 -2.9538 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 0.7914 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5224 0.7300 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9809 0.4502 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8864 -0.9658 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1819 -1.0264 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -4.3896 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 9 1 0 0 0 0 2 36 1 0 0 0 0 3 16 1 0 0 0 0 3 49 1 0 0 0 0 4 21 1 0 0 0 0 4 55 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 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 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 11131276 > 1 > 1 315 336 300 232 346 296 381 111 142 263 5 287 358 135 266 413 129 405 444 49 94 110 140 264 100 317 211 441 27 268 207 386 218 41 97 433 288 246 387 353 105 223 62 20 259 365 319 197 282 306 114 206 92 460 473 195 222 86 25 297 340 354 143 194 484 182 456 321 481 6 242 227 150 224 42 55 254 255 313 378 153 284 390 401 147 385 184 394 273 392 442 66 396 416 148 334 281 23 123 455 362 121 404 271 489 323 18 186 438 337 464 76 445 174 22 304 434 253 276 185 449 462 171 87 36 316 7 137 410 85 235 96 292 177 219 167 58 198 414 35 144 261 393 225 469 217 419 149 67 164 131 458 476 61 30 28 34 136 128 407 29 320 74 467 10 88 53 236 250 341 33 93 79 124 351 252 447 466 210 411 104 338 409 126 436 360 491 280 299 457 40 156 325 389 279 13 145 157 428 477 406 311 118 234 348 333 331 228 229 238 391 295 364 425 332 308 429 133 52 191 188 107 98 446 278 485 193 116 16 488 402 187 151 47 452 283 448 267 51 417 370 482 384 44 48 201 57 463 54 359 260 9 285 59 77 465 192 127 301 257 443 424 208 200 50 479 160 122 352 31 350 327 241 90 431 309 91 330 21 63 163 168 112 475 343 176 349 46 251 420 15 89 17 439 102 322 138 324 109 19 179 4 328 115 56 60 395 247 209 388 377 243 461 166 216 154 11 403 486 215 162 203 8 367 294 437 275 221 125 45 269 213 490 220 65 373 205 480 291 374 69 39 256 303 155 277 293 106 212 181 196 272 483 161 258 165 190 231 14 71 265 418 239 290 101 478 173 454 451 75 487 113 170 81 305 103 130 369 372 399 72 440 132 158 108 159 312 453 347 199 245 152 119 427 248 368 70 80 422 335 398 262 84 146 120 326 78 357 183 470 64 363 421 339 472 3 435 244 286 430 95 400 202 178 345 134 230 82 43 471 289 298 175 32 270 2 382 204 412 356 117 172 383 376 240 415 329 24 366 214 344 38 426 314 73 99 380 379 249 12 318 459 180 189 83 169 450 375 37 26 302 432 68 474 226 397 361 371 468 139 355 342 274 307 233 408 237 141 423 310 > 19 1 -0.68 12 -0.29 15 -0.29 16 0.42 17 0.06 2 -0.68 21 0.66 3 -0.68 32 0.15 35 0.4 36 0.4 39 0.15 4 -0.65 49 0.4 5 -0.57 55 0.5 7 0.14 8 0.28 9 0.28 > 12 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 4 11 13 14 17 hydrophobe 4 18 19 20 22 hydrophobe 5 6 7 8 9 10 rings > 23 > 4 > 1 > 1 > 0 > 0 > 1 > 1 > 00A9D98C00000001 > 31.9129 > 66.031 > 10871710 139 18334295327510066627 11056379 131 18342179921271681228 11069576 57 16761384879882027207 11315621 246 18412549791137199662 12173636 292 17692515728926982648 12553582 1 18337094757398113635 12788726 201 18408036312774169170 13004483 165 18264184964675995371 13009979 54 17843693402737930483 14251757 5 18336263543550266774 21120745 212 18411983580570389996 21304303 282 13263220122514250420 22907989 373 18046606946171367037 238078 22 18410852157372190384 531348 171 18267874882966007306 > 443.98 10.75 5.66 1.37 24.68 1.93 -0.26 -6.66 -3.16 -7.79 -1.18 0.13 -0.29 -2.04 > 864.692 > 268.6 > 2 5 10 $$$$