11262213 -OEChem-05112405483D 74 79 0 0 0 0 0 0 0999 V2000 8.7815 -3.5323 2.9727 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 -3.7700 1.3880 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 2.0010 0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 -1.5961 0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -3.7568 -0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -3.7704 0.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5046 0.6473 1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7105 1.0060 0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3790 2.7677 1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 5.1367 0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 2.6681 -0.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -1.1787 -1.8103 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.1349 -1.5441 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -3.5913 -1.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 4.0478 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 4.2474 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 4.9820 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 4.1754 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 4.8851 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 5.0926 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 6.1324 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 5.3333 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 1.7297 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.3626 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -0.7476 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 -1.7683 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -1.0346 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -1.8253 -2.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -3.0845 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -2.3484 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 -3.3544 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.3560 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -2.6680 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 -1.6871 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 -2.6162 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 -2.4791 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3356 -1.7860 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1324 -0.5360 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -1.3737 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3795 -0.3332 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 -1.5894 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6341 -2.8514 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4328 -1.2795 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5207 1.5643 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 4.3028 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 5.2306 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 3.5005 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 6.0162 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 4.7570 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 4.3976 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 3.1519 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 3.9071 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 5.6397 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 4.1070 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 2.3637 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 7.1116 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 6.2719 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 5.8296 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 5.5189 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 6.2087 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 4.4658 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 -0.2485 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -2.6212 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 -1.0886 -3.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -3.8699 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -4.3719 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -0.6816 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 -2.0458 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8316 -2.6149 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 -0.4456 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4077 -0.8516 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7487 -1.0465 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0907 -2.3179 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3065 -1.2041 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 36 1 0 0 0 0 2 42 1 0 0 0 0 3 23 2 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 14 1 0 0 0 0 5 35 1 0 0 0 0 6 33 2 0 0 0 0 7 38 1 0 0 0 0 7 44 1 0 0 0 0 8 40 1 0 0 0 0 8 44 1 0 0 0 0 9 44 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 28 1 0 0 0 0 13 24 2 0 0 0 0 14 32 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 36 39 2 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 70 1 0 0 0 0 40 43 1 0 0 0 0 41 42 2 0 0 0 0 41 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 M END > 11262213 > 1.2 > 1 130 94 327 74 95 413 245 193 159 403 422 303 80 135 154 326 72 29 48 297 425 329 393 89 341 370 54 122 212 10 76 309 168 170 291 353 401 360 102 186 67 51 217 137 248 391 317 373 311 191 182 346 299 427 99 141 216 362 50 250 225 97 412 86 321 268 215 163 289 385 139 138 227 24 244 208 263 350 47 347 411 120 266 23 214 150 229 396 85 304 440 69 314 270 149 410 339 389 372 295 231 336 128 218 204 392 169 368 416 198 14 70 454 450 17 307 30 325 386 62 447 36 201 84 53 162 366 432 93 228 164 320 414 68 420 100 358 253 296 205 417 348 269 81 196 292 397 315 342 52 377 34 106 367 404 219 16 313 356 448 451 276 79 175 252 131 319 258 22 226 190 357 376 113 429 87 40 115 316 151 18 283 39 388 92 261 200 148 38 188 363 60 285 332 375 78 155 195 265 134 322 202 57 116 197 213 423 112 275 328 126 157 179 364 424 61 35 257 355 181 260 267 31 66 282 160 277 98 165 185 443 147 435 354 345 124 118 143 394 176 161 90 140 337 239 153 352 374 59 27 65 382 439 41 32 232 254 123 308 278 192 438 37 107 184 449 101 114 323 365 242 172 290 381 408 121 33 83 91 455 166 340 259 310 302 444 189 445 407 273 271 222 294 306 301 203 158 437 272 279 144 312 233 378 383 330 77 129 351 146 371 369 395 333 8 446 335 433 108 238 73 284 262 9 88 230 75 361 145 251 415 224 286 63 453 42 452 405 236 442 379 343 430 105 44 256 390 171 287 187 344 246 300 96 132 281 240 409 288 220 421 20 64 431 58 428 207 167 194 398 55 183 26 298 46 274 349 28 180 19 255 334 426 199 419 402 142 235 249 178 418 43 237 49 71 359 406 264 152 136 234 12 111 56 209 293 221 241 104 387 331 384 82 125 324 305 206 318 103 133 211 436 210 45 177 399 109 7 156 243 174 6 247 434 117 280 15 400 11 338 21 4 13 5 380 25 441 3 2 119 127 173 223 110 > 46 1 -0.12 10 -0.81 11 -0.73 12 0.31 13 -0.71 14 -0.41 15 0.3 18 0.27 19 0.27 2 -0.08 20 0.27 23 0.72 24 0.2 26 -0.15 27 -0.15 28 0.44 29 -0.15 3 -0.57 30 0.09 31 -0.15 32 0.11 33 0.63 34 -0.15 35 0.14 36 0.04 37 0.42 38 -0.06 39 -0.15 4 -0.43 40 -0.06 41 -0.15 42 0.16 43 0.14 44 0.87 5 -0.02 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 7 -0.23 70 0.15 71 0.15 8 -0.23 9 -0.57 > 12.2 > 13 1 10 cation 1 11 donor 1 13 acceptor 1 14 acceptor 1 3 acceptor 1 6 acceptor 3 20 21 22 hydrophobe 5 12 13 24 25 26 rings 5 2 36 39 41 42 rings 5 5 14 32 34 35 rings 5 7 8 38 40 44 rings 6 10 15 16 17 18 19 rings 6 25 26 27 29 30 31 rings > 44 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00ABD90500000001 > 59.5626 > 66.067 > 10653451 467 18338226051852341581 10677394 353 18341618092452716080 10930396 42 18267291059049223090 11136131 41 18338520849933362649 11456790 92 18187091629047990011 13008946 113 18263371454346083885 14394314 77 18408884005979682491 14395042 24 18336830779912191336 14937079 2 18412266151164662095 15347590 135 18189048712369234426 15664458 70 18050276274219694989 19246450 95 17983009252280521232 20156587 191 18261101993980097413 22889206 1 18267311004734900618 24771293 8 18131349662163481047 6679774 75 17177716032013378572 > 845.23 24.36 9.77 1.92 31.46 17.55 -0.06 -16.77 -19.65 -19.45 -0.57 -2.84 -1.06 -3.58 > 1822.618 > 470.7 > 2 5 10 $$$$