49795289 -OEChem-03192403513D 48 51 0 1 0 0 0 0 0999 V2000 -0.3445 -3.7639 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -2.6035 0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 4.6860 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 -1.2859 -1.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -3.7988 1.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -1.6413 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -2.7321 -1.1892 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1009 -1.9689 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -3.1856 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -1.2929 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 -2.2107 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -0.0165 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -1.8767 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -3.1132 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 -0.6505 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 1.1647 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 0.0342 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 2.3967 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 0.6253 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 1.2661 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 2.4474 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 3.6286 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 0.6012 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 1.8348 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 1.7865 1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 3.0201 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 3.6531 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 2.9959 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -0.6229 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -1.7812 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -3.1912 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 -1.3949 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -1.0335 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -3.5961 2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 -1.3475 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -0.4564 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 1.1138 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -0.8771 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 1.3055 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 3.3977 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -0.3330 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 1.8664 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 1.7678 2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 3.9616 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 4.6512 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 2.9444 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 3.4156 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 3.9186 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 2 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 49795289 > 0.8 > 1 286 225 329 105 305 451 334 97 308 207 419 357 326 250 298 400 228 179 237 297 448 121 303 146 427 412 273 401 413 340 32 441 87 392 352 182 169 375 71 59 446 336 267 176 420 328 386 18 369 88 385 219 265 276 323 174 453 253 306 295 330 355 360 226 196 399 293 140 429 339 195 281 163 8 381 269 95 256 210 187 279 153 263 143 173 353 309 289 445 259 294 364 185 407 333 100 421 372 112 371 93 136 222 240 285 414 183 337 151 161 417 384 244 147 11 117 204 223 234 104 393 377 139 287 397 423 388 241 299 243 252 255 380 406 378 188 212 452 66 315 408 368 300 106 47 316 450 403 282 379 283 5 201 396 365 202 430 103 191 131 363 145 433 376 30 227 447 391 108 320 271 199 268 141 346 230 361 3 257 260 389 61 311 415 218 177 301 74 111 197 424 387 25 264 215 233 178 338 373 331 80 344 366 324 130 186 249 410 28 436 175 404 332 310 317 206 154 348 444 327 383 437 148 216 167 254 192 116 278 435 85 432 398 149 319 229 359 431 370 394 13 302 172 92 449 132 133 98 77 434 232 325 75 21 113 274 290 96 67 247 314 142 51 65 422 296 157 438 367 35 350 291 135 418 395 16 343 275 211 217 235 84 347 292 221 57 205 190 203 262 312 26 125 272 284 242 231 43 48 442 341 7 277 261 321 280 322 411 58 42 120 155 129 220 428 416 34 318 189 425 56 89 426 109 184 209 86 266 166 345 144 156 236 137 245 124 382 10 150 402 443 246 102 439 356 127 335 342 181 44 158 83 17 198 238 53 307 37 214 168 374 73 239 193 45 115 351 313 52 170 258 107 94 224 304 101 76 152 440 122 114 31 390 29 362 208 40 270 349 200 405 128 54 213 160 126 60 251 78 118 288 4 55 63 119 64 248 194 123 82 165 358 69 33 46 14 79 27 15 134 162 90 49 91 72 138 81 39 2 164 38 36 409 180 50 22 24 171 99 19 354 12 159 110 23 6 62 70 9 68 41 20 > 38 1 -0.36 11 0.57 13 -0.15 14 0.16 15 0.44 16 -0.15 17 -0.15 18 0.09 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.42 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.06 28 -0.15 3 -0.57 32 0.15 33 0.37 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.62 6 0.14 7 0.34 8 -0.14 9 0.39 > 6.6 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 6 7 8 9 rings 6 12 16 17 18 20 21 rings 6 19 23 24 25 26 28 rings 6 5 8 9 10 13 14 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7D0D900000001 > 81.198 > 35.637 > 10006869 2 18265894855629287819 10483366 6 17695094122918549062 10838868 49 16324786387139676552 10940486 97 18058154047378585214 1100329 8 18410009927898411704 12156800 1 10510071950485007281 12553582 1 17981048509488852553 12633257 1 18047468916306556015 12788726 201 17617935181052322264 12978246 48 18411698781626583081 13122387 1 18340768144031267021 13402501 40 16684281673801158369 13583140 156 17823986628394817019 14117953 113 17549258134477912589 14466204 15 18410282623829996834 14725015 67 16466115477237975251 15003188 8 17549524233471346169 151778 21 18265907869152873657 17921350 177 17463964666471827005 19311894 1 18200612327285756854 20465049 17 18268453289693616231 20739085 24 18048866399839170594 20764821 26 18122907804694734529 21315764 21 17898267434712259557 21796203 349 17834144981673873408 21864079 5 18412826850512924879 22113638 7 18052807066639604625 22749437 52 17914038812436746651 235170 7 13253068357815083811 238918 7 16109218834879428435 3493558 16 16180359843898858214 469060 322 17535192473244704235 474144 1 18337110038485278369 50150288 127 16049338830288471673 5048184 11 18411987931704700365 5081480 168 17126511353989301655 5895379 119 18201996651354339982 > 548.66 7.99 6.34 1.63 6.34 2.14 -0.2 4 0.31 -2.92 -1.24 -0.18 -0.42 -2.56 > 1209.234 > 294.2 > 2 5 10 $$$$