350 -OEChem-05102418163D 43 42 0 1 0 0 0 0 0999 V2000 -9.3010 1.4651 0.5642 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 1.6379 0.2656 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 0.6584 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 -1.9838 -0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -3.1263 0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -1.6763 1.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 2.2097 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 0.6241 0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 2.6862 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -0.3588 -0.2217 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 0.4582 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -0.4825 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -1.0658 -0.5175 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5411 -0.1130 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 0.0761 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -0.1288 -0.8117 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6302 0.8760 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 -0.8831 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 0.8028 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -1.9618 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0198 0.2859 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 1.4096 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 0.6829 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 -0.6985 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 -1.4418 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -1.7078 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 -0.3486 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 -1.0525 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 -0.7472 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 1.0188 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 0.2818 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 0.5365 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5179 1.8049 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4926 1.1261 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 1.1636 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 0.2744 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 1.6714 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1456 -0.6357 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1728 0.0482 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -3.6952 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9533 1.5190 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 2.9116 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8892 0.9944 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 16 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 20 2 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 350 > 1 > 1 295 76 398 56 26 196 103 156 18 475 40 9 216 91 240 187 127 226 469 242 6 453 393 149 404 38 192 380 207 24 383 58 342 19 12 112 455 33 125 302 219 387 463 336 99 202 235 472 471 122 22 100 154 65 4 73 479 411 42 278 231 180 256 431 8 327 400 292 204 121 332 66 330 252 430 166 11 212 176 249 372 206 288 30 27 407 195 368 257 2 270 167 282 452 316 237 181 418 281 107 301 63 265 37 276 397 355 473 48 124 269 272 64 260 259 305 137 422 141 392 303 62 188 78 409 211 36 435 350 5 83 55 10 179 318 67 198 277 315 317 208 362 136 79 116 429 258 415 286 128 385 458 17 428 197 126 321 220 347 89 53 263 410 164 15 264 376 120 296 77 23 307 294 174 182 234 371 20 148 205 310 93 468 412 344 443 115 273 338 221 369 464 246 467 155 308 353 203 228 81 140 145 14 312 7 16 339 21 432 92 247 461 320 51 280 34 146 194 365 230 324 396 379 44 123 314 459 384 297 201 129 138 420 403 442 289 341 175 366 364 419 49 284 150 413 232 102 335 290 465 68 279 75 395 477 349 367 95 440 223 251 346 287 388 143 72 117 399 222 378 427 46 157 424 480 82 165 451 323 360 293 391 111 45 173 266 285 233 29 433 132 214 43 105 97 354 131 184 147 178 454 298 382 299 59 215 28 470 96 80 326 25 191 162 377 478 406 130 239 361 39 262 158 462 329 193 304 291 54 373 457 217 61 417 414 340 190 306 189 248 466 183 50 71 13 3 439 101 450 449 186 300 177 389 425 374 118 35 370 381 328 437 87 267 319 241 135 109 253 169 343 172 358 441 423 445 351 325 168 357 244 348 210 334 47 274 153 114 460 352 322 402 401 283 200 313 110 185 209 227 434 84 31 171 474 245 238 69 139 170 113 94 142 447 119 243 261 268 160 32 108 254 405 161 133 331 225 218 104 356 90 436 163 151 333 337 359 229 448 52 86 271 159 444 421 386 199 408 98 311 426 144 345 57 416 309 250 106 476 236 41 394 134 456 363 446 375 224 85 70 390 152 275 60 74 255 438 88 213 > 21 1 -0.41 10 -0.73 13 0.36 15 0.06 16 0.28 18 0.57 2 1.51 20 0.66 21 0.23 3 -0.55 32 0.37 4 -0.57 40 0.5 41 0.18 42 0.5 43 0.5 5 -0.65 6 -0.57 7 -0.77 8 -0.77 9 -0.7 > 12 > 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 5 6 20 anion 4 2 7 8 9 anion 5 11 12 14 15 17 hydrophobe > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0000015E00000001 > -5.6509 > 50.843 > 11724838 91 18260546758082981167 125118 31 18340206277206260969 12633257 1 16443063945452421522 13073987 5 17968094158818186493 13533116 47 18042125367337617483 13955234 65 18337388232260521034 14251757 52 18201719540470714257 14461889 52 18041005085295282827 15183329 4 11815901141982455119 15475509 35 16298937637843855234 1768 124 13406790034733524121 20157964 124 18335703819406675103 20281389 69 18335986360226573005 20397935 70 12468632833223023912 20621476 38 8142088659149353537 20771845 65 17985824831630417658 20812841 46 18336824208970678234 21150785 3 16272208605210214573 2215653 11 12679464188302531933 300161 21 18407758141006714111 33532 11 8286201635380563329 3472631 163 18059857315279530653 34797466 226 17274829039153182421 4073 2 18260272988546826483 4340502 62 17675924304890850211 445580 126 18341888593413354929 5104073 3 17822848651113823145 59682541 52 13110964244629970513 6438161 24 10375875147539488141 > 393.8 21.37 2.39 1.23 53.65 0.39 0.05 -14.53 3.95 -4.34 0.49 -1.71 -0.16 -0.59 > 731.293 > 248 > 2 5 10 $$$$