61401 -OEChem-10261508213D 36 35 0 1 0 0 0 0 0999 V2000 1.9536 -0.1362 -0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 2.0488 0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -1.7403 0.4562 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9225 -1.9376 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -1.5258 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 -0.8320 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 -2.9520 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -1.3072 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 0.5055 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 1.6761 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 0.1109 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 1.7557 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 2.9814 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 1.3527 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 -0.8562 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -2.0397 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 -2.8886 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -0.6445 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -2.3845 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -1.1055 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 -0.8284 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -3.8529 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 -2.7799 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -3.1527 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -2.1714 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -1.1610 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 0.5097 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.7278 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 0.2589 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 1.8005 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 0.9408 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 2.6713 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 2.8695 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 3.7252 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 3.3630 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 1.6131 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 61401 > 0.8 > 3 276 108 404 156 396 196 25 26 320 397 359 301 165 409 74 309 368 56 449 381 107 269 324 224 257 358 60 390 6 411 300 212 380 115 230 111 295 197 400 447 188 292 366 287 97 344 436 35 419 373 450 346 77 33 428 23 326 407 361 64 452 122 31 432 336 53 298 405 184 2 84 307 146 114 225 168 195 208 191 41 173 180 174 211 399 286 92 353 166 274 410 22 51 246 83 334 150 289 354 386 133 304 284 247 206 172 363 281 62 356 339 280 127 240 349 383 283 55 213 341 214 134 433 444 345 271 39 392 417 302 189 49 308 332 267 63 387 175 351 442 231 176 10 218 161 249 264 192 333 100 416 13 90 202 365 216 369 85 437 128 15 88 65 427 272 132 61 384 103 430 415 48 162 59 260 47 177 24 253 209 423 408 99 38 113 323 355 147 254 109 167 233 101 376 319 159 223 266 310 157 183 201 425 352 303 86 294 448 391 268 178 347 337 293 210 169 155 370 164 78 372 252 313 96 89 123 152 120 1 104 379 311 402 394 426 235 136 11 130 395 438 229 40 232 80 21 277 149 378 424 153 401 393 46 338 145 27 382 144 375 306 87 241 4 388 198 141 154 29 421 32 321 36 105 261 265 446 207 28 220 385 34 52 95 340 222 406 17 445 44 357 140 364 420 236 76 119 367 440 81 37 262 315 451 226 312 296 16 429 121 45 117 110 325 93 79 182 158 75 221 398 170 377 20 329 219 335 116 413 205 350 342 431 143 227 434 151 71 299 102 371 70 42 439 91 317 215 187 203 199 314 331 112 68 435 7 322 327 237 160 258 67 43 106 318 5 418 290 443 263 422 142 135 217 291 259 256 181 360 414 18 148 163 244 194 279 8 239 190 278 316 255 330 441 297 72 185 30 250 186 273 403 137 412 19 251 94 138 245 348 228 171 98 54 9 124 362 389 234 82 58 125 118 129 328 242 69 131 285 12 126 275 14 139 305 248 73 200 179 57 66 243 288 238 193 282 343 50 374 270 204 > 12 1 -0.56 10 -0.28 11 0.34 12 0.14 13 0.14 14 0.45 2 -0.57 27 0.15 36 0.06 6 0.14 8 0.28 9 -0.29 > 8 > 5 1 1 acceptor 1 2 acceptor 1 7 hydrophobe 3 10 12 13 hydrophobe 5 3 4 5 6 9 hydrophobe > 14 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000EFD900000003 > 15.7981 > 25.383 > 11615756 56 18343018925921541028 13294875 104 18047467825348303322 14123250 116 18129946650676517665 15775835 57 17684391463621423679 20304884 271 18198348351213556117 20510252 161 18263084468931132467 20671657 1 17976823077792262219 21041028 32 15743328823076775195 21524375 3 18409731716400832270 22182937 141 18200326424245633105 23402539 116 18195241350476622839 23557571 272 18265633141353643847 23590187 86 18200876283143965256 2803657 2 17045999516134548584 305870 269 18114744811268679986 3524813 1 18058448888392772984 526903 126 18413105035576458457 539174 4 17315041486136484634 5939293 188 17331964915365276069 8050 44 18337950082648826365 81228 2 18117578403036163091 > 276.37 5.62 3.58 1.2 3.92 0.12 -0.23 3.91 0.33 -0.87 1.12 -0.04 0.03 0.69 > 510.129 > 174.5 > 2 5 10 $$$$