20258469 -OEChem-04232413563D 45 45 0 1 0 0 0 0 0999 V2000 3.5437 1.0707 -2.1590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 -0.2877 -0.4531 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 3.0847 2.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 0.3758 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 0.5115 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 1.3189 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 -1.7373 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 0.0364 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 1.5687 0.0045 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4650 -2.3670 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 1.4386 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 0.2918 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -3.8720 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6394 1.7919 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 2.4168 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -0.0037 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -0.5963 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -1.1870 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -1.7797 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -2.0751 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 1.3868 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.1663 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -0.4698 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 1.0307 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 0.8130 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 2.2877 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 -2.1925 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -1.9915 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 -0.6547 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 -0.0511 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 2.1783 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 -2.1811 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -1.9289 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 2.2048 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 1.4997 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0175 -4.3503 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -4.1148 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -4.3038 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1432 1.7746 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1499 1.0881 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7491 2.7960 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -0.3887 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 -1.4320 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 -2.4713 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -2.9965 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 15 3 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 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 12 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 20258469 > 0.8 > 1 349 410 192 378 399 58 296 338 53 332 342 255 435 231 394 334 268 413 103 7 249 233 339 149 153 193 397 262 393 35 61 222 348 197 387 150 437 390 161 69 127 276 308 350 216 190 45 355 136 315 166 163 227 52 260 122 328 211 214 373 14 375 369 384 336 223 263 371 392 291 294 200 60 81 151 367 357 440 266 36 146 347 423 395 236 356 235 132 372 71 333 274 343 311 273 422 90 92 361 352 398 21 202 142 250 79 133 270 187 278 201 374 417 359 210 430 41 386 206 217 411 385 418 89 213 436 176 429 156 182 131 382 265 121 304 5 323 167 421 137 38 70 144 143 205 226 301 183 427 432 320 77 442 319 314 234 3 208 10 218 221 353 312 335 63 25 415 293 72 383 285 424 402 125 344 64 152 37 299 426 341 431 148 6 118 404 408 157 354 19 288 18 4 198 54 330 379 209 360 196 257 119 269 181 295 88 74 441 272 267 179 425 345 99 318 130 224 67 391 62 346 261 237 258 172 34 191 324 313 100 290 91 94 300 66 327 178 42 154 362 281 84 368 98 115 220 105 23 405 173 282 17 85 59 129 168 30 204 409 444 331 28 445 50 49 289 280 203 33 381 124 123 126 31 358 420 303 337 76 185 102 351 188 145 283 139 46 309 65 15 406 75 51 407 160 165 370 400 326 159 264 306 104 292 340 305 180 388 389 158 120 11 32 243 171 253 170 112 174 225 230 175 111 259 138 82 433 116 87 162 195 47 232 44 189 316 298 414 241 43 107 2 428 109 194 240 271 110 377 380 117 302 239 12 279 164 364 363 55 16 56 401 443 101 40 376 322 24 329 199 68 403 147 277 73 412 29 244 256 97 8 297 307 286 78 310 93 419 365 219 242 439 416 247 86 207 396 184 238 229 83 22 13 325 254 96 177 275 212 9 366 434 438 251 321 248 186 57 169 140 155 245 48 228 141 20 26 108 287 252 134 246 135 95 113 39 80 27 128 317 106 114 284 215 > 18 1 -0.18 12 -0.14 15 0.36 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 3 -0.56 4 0.27 42 0.15 43 0.15 44 0.15 45 0.15 7 0.27 8 0.27 9 0.34 > 9 > 5 1 13 hydrophobe 1 14 hydrophobe 1 2 cation 1 3 acceptor 6 12 16 17 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 01351EA500000001 > 30.0195 > 25.372 > 12403259 327 18413390921352297935 12549972 3 18271242841235705329 12553582 1 18265883688275552406 12633257 1 18336256843400927747 12788726 201 18056770831795944608 128620 24 13118290256509724109 12930653 34 17980469380419864841 13533116 47 18341606083993071615 13583140 156 17914899966127521937 14022347 108 18059023765586348324 14115302 16 18334299734188418028 14178342 30 18046050816699981553 14251739 40 12535351142940759172 14251745 187 17751929257362768402 14251757 5 18340218396559043108 14466204 15 17983575204843239945 15238133 3 18271248205344285372 15295992 7 18272093807817987441 17349148 13 12031786950828231237 19078846 21 18201716211085180004 192875 21 12247673859839931659 20681677 155 18408609153635696566 23419403 2 17048554184737404900 351380 180 11455885841068730535 81228 2 17485361176081863704 9709674 26 18268984474538524871 > 403.5 9.11 3.53 1.67 7.53 2.16 -0.07 -0.77 -0.66 1.15 1.91 -1.31 -0.9 0.08 > 789.494 > 240.6 > 2 5 10 $$$$