2822835 -OEChem-09192611143D 44 45 0 1 0 0 0 0 0999 V2000 -0.2929 -1.2163 1.4335 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -2.6660 1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 -0.4753 2.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 1.1833 0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 2.0164 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 0.2634 -1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 -0.6126 0.3495 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7945 -1.4145 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.8454 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 -2.4013 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -0.7687 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 1.3592 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 0.4573 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 -3.2646 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 -1.6547 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 0.8100 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 1.9756 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 -1.3020 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -0.0698 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 2.2112 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 1.7112 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 3.1169 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -0.1042 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -1.9520 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -0.7747 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.3965 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 1.0670 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 -1.8525 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -3.0565 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 1.1523 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -2.6462 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 -3.9526 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 -3.8578 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -2.6182 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 2.2309 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 -1.9918 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 2.6857 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7563 1.6560 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 3.3043 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 4.0046 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 2.9279 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 -1.1917 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 0.3755 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 0.2355 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 2822835 > 0.8 > 1 43 345 391 347 46 169 244 375 17 109 413 119 177 361 285 73 157 346 332 251 261 258 389 163 292 238 199 26 336 35 170 288 309 256 142 90 174 409 80 237 303 273 138 180 200 276 168 60 325 326 298 321 353 329 184 196 14 368 342 365 125 134 78 216 52 344 335 94 37 191 76 310 139 384 305 360 327 333 337 297 280 75 242 161 120 223 113 133 53 313 150 302 395 362 135 62 158 417 300 334 281 98 272 266 290 307 25 105 271 374 32 151 114 423 253 153 379 206 129 414 188 101 339 93 115 370 386 88 106 42 212 20 415 67 219 287 225 355 403 226 18 255 51 406 65 367 396 204 394 58 66 357 192 358 230 380 268 422 392 210 259 160 338 278 71 220 354 234 126 186 257 97 15 312 402 197 179 260 130 419 254 198 31 322 154 69 301 408 371 239 89 267 228 331 173 319 24 279 299 84 341 269 85 366 144 187 107 293 152 182 137 252 123 352 265 103 190 116 45 369 284 263 183 236 29 398 147 211 291 243 387 343 194 140 340 203 86 304 418 249 404 248 92 136 87 49 9 83 176 351 405 165 381 56 54 7 19 350 264 214 240 364 74 47 393 372 16 229 82 207 411 317 246 363 217 95 148 124 6 295 250 205 111 36 388 247 91 275 378 23 294 28 141 118 320 349 376 166 68 155 410 356 289 112 172 397 127 296 400 48 245 77 232 57 72 377 181 262 146 424 175 399 132 324 178 55 231 110 385 382 34 33 104 401 189 159 149 421 359 2 27 121 195 218 128 315 224 420 81 162 314 143 283 383 274 318 235 316 311 416 100 208 306 3 13 407 4 99 348 11 412 222 164 373 131 108 390 12 277 270 96 22 213 145 193 201 241 185 215 30 209 64 227 39 308 38 286 50 233 117 156 328 63 221 79 5 102 167 8 202 282 122 61 330 41 323 40 70 59 21 44 171 10 > 27 1 1.45 11 -0.01 12 -0.04 13 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 -0.15 21 -0.01 22 0.28 23 0.28 3 -0.65 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.28 5 -0.36 6 -0.36 7 -0.85 8 0.36 9 0.54 > 8 > 8 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 4 12 17 20 21 rings 6 11 13 15 16 18 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002B12B300000001 > 53.3197 > 40.622 > 10498660 4 18262227838210405917 11578080 2 17416954204906906913 12160290 23 16228028152819845962 12403260 363 18265039418433897314 12596602 18 14129644167041540756 12730499 353 18189629262717942923 12788726 201 18123170549741105843 12892183 10 10881397642943294734 13583140 156 18187940442901598123 13944108 23 17038939547583699861 14251757 5 18270103752070515231 14251764 38 18119525685859125268 14341114 328 13551777105037725108 15534591 1 18187364320378490027 1813 80 13613968858538318594 20871999 31 18343297081010046399 21709351 56 18342740754085742460 21756936 100 17676211277367372010 21864079 5 18114738325746730936 22393880 68 18272652368209441142 22620623 9 18130781313372741895 23227448 37 18410290337327808797 23402539 116 18113901559344193646 23557571 272 18272938257826878599 23558518 356 17970350527569499025 23559900 14 18131628963917823146 25147074 1 18115570587329675690 2637199 183 18267869380679702361 474 4 17821453451744915213 6442390 28 17822305547835012179 7399639 24 17340105050848495145 7808743 9 17531263780580547700 > 442.85 10.5 3.36 1.56 3.5 0.56 -0.58 -5.62 4.15 -2.84 0.98 -0.44 0.69 -0.33 > 906.256 > 258.7 > 2 5 10 $$$$