11962174 -OEChem-10012102443D 38 38 0 1 0 0 0 0 0999 V2000 -3.2440 1.8353 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4972 1.6616 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 0.9234 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 -0.4459 0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8247 -1.5373 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 0.9427 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 -0.2761 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -1.5958 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 1.1613 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -1.4191 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -1.4863 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9104 -1.1838 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -1.1261 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 -0.1501 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 -0.2157 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 0.6426 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5892 0.4840 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 1.7851 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -0.6029 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -2.5144 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -1.3946 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 1.2398 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 1.0525 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -1.8115 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 -2.2703 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -1.7335 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -2.2349 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 -0.9059 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -0.0652 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -1.3678 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 -1.7300 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 -1.0455 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 -0.3448 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0504 0.2911 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0262 1.3971 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 1.7215 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 1.7990 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 2.7368 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 11962174 > 1 > 2 376 449 3 114 379 24 234 384 77 213 1 87 195 419 439 92 347 4 110 461 565 141 67 301 179 392 69 227 51 272 496 362 148 207 8 11 257 304 189 64 130 53 538 61 32 118 390 242 482 170 218 34 156 381 293 45 292 486 146 72 5 393 476 115 372 291 81 288 351 37 28 418 16 481 171 294 126 264 186 14 29 83 427 317 12 101 471 246 17 160 26 382 297 278 71 136 388 336 91 238 35 25 84 59 78 290 38 47 273 573 507 279 194 7 248 66 20 33 155 161 541 460 498 134 57 504 357 446 143 54 271 102 145 31 487 157 88 151 397 40 144 354 75 215 167 79 48 56 41 30 127 103 399 437 479 316 > 22 1 -0.43 10 -0.28 11 0.2 12 -0.3 13 0.14 14 0.49 15 -0.14 16 -0.28 17 0.14 18 0.14 2 -0.57 24 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 4 0.14 5 0.14 6 0.28 7 -0.12 8 -0.29 9 0.71 > 5.6 > 5 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 16 17 18 hydrophobe 5 1 4 6 7 9 rings > 18 > 0 > 1 > 1 > 0 > 0 > 1 > 13 > 00B6873E00000002 > 29.6326 > 25.371 > 100836 57 18409452483507423578 10465860 250 12396295963057600095 10498660 4 18343585126890951009 10670039 82 18336838519955059612 10730089 173 18341895199457989384 11089746 13 18334852857704935278 11796584 16 8502381035299835536 12107183 9 17829881036847491962 12236239 1 18333729131041034042 12403259 415 17774715454452650347 12596602 18 17167863088366373256 13685833 64 9439394744696212501 13740256 8 9151168757711004762 14123255 352 18409449180466641228 14123256 10 18271802450095083343 1420 369 9655582911361796952 14251764 18 18333725828570126538 14251764 30 12319158664708193357 14251764 75 17624144806436927857 15048467 5 18040998466803043236 15142526 21 17677332865475456216 15183329 4 18201447935349857638 15188451 53 14996863112148043073 15196674 1 18411135805602463219 15537594 2 11311786076336511788 15961568 22 18408606937449013652 17834072 32 18409733988575636256 17834072 8 18201446870282215046 17980427 23 18259708913010864911 19784866 140 13901914392480370135 200 152 12391521888429006338 20281389 69 18409164437763662552 20645477 70 16773531992667442342 23402539 116 18342168981889797167 23402655 69 18131067104369273163 23557571 272 18202568410365047111 23559900 14 17986386690013311839 245318 6 17243035702300007332 26918003 58 11746930992841891334 2838139 119 18413384349978864924 3472631 163 18339079281681487085 351380 180 18412542119655338168 3545911 37 18272370888299543882 4325135 7 18342173393406837719 474 4 18113337522157553843 4921388 177 15195273279234990253 5104073 3 18114469942410380003 54446538 1 18335982056041419596 59682541 35 18334867156041461163 59682541 52 16916229845202636740 59755656 520 17967246520630538410 633830 44 18333730243490895902 9981440 41 18333736827222191099 > 352.82 14.03 1.95 0.92 7.17 0.26 -0.26 6.7 -0.59 -1.04 -0.13 0.38 -0.14 -0.7 > 709.647 > 208.2 > 2 5 10 $$$$