60622156 -OEChem-03292401593D 47 49 0 1 0 0 0 0 0999 V2000 6.6420 3.0712 -1.1147 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 -0.9520 1.4744 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 0.5326 0.2401 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 -1.8573 1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -0.6149 2.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 0.0151 -1.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.4942 0.2462 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.4994 -0.9272 0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 -1.5216 -0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3423 -1.8292 -2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.7390 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 -2.5280 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -1.7266 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 -0.7451 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 0.5529 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -0.1314 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 -1.8597 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 1.7644 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 1.1710 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -0.6683 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 2.6884 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 2.1479 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 1.9363 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 0.0971 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0414 1.3994 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2878 2.2181 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -2.5004 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -0.9085 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -2.4589 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 0.2380 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -0.5560 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 -3.5239 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -2.6739 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -0.7733 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.2955 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 -2.8479 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 -1.5300 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -1.9400 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 1.9901 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 1.6513 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -1.6867 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 3.6983 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 2.9533 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 -0.3343 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8539 2.0761 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9238 1.9377 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0579 3.2833 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 60622156 > 1 > 2 298 148 79 30 353 206 17 261 182 157 97 51 117 328 399 238 71 488 595 568 175 614 233 236 422 166 257 35 330 292 34 270 98 114 100 565 27 405 273 362 91 133 246 172 586 197 341 45 29 300 210 489 22 542 350 313 216 460 23 397 75 93 127 449 12 491 461 53 419 276 593 295 285 434 144 215 7 173 142 10 439 547 124 24 525 82 39 494 227 505 137 363 406 540 112 141 507 342 333 80 121 382 50 396 168 88 116 36 617 38 66 153 86 150 280 14 254 26 219 322 549 194 90 611 140 105 177 345 578 433 78 293 69 96 119 25 211 68 610 335 407 103 455 94 40 195 4 452 188 122 288 274 232 8 538 207 61 179 52 225 74 107 199 603 43 9 5 337 1 62 365 297 212 383 360 601 6 134 516 11 375 106 291 13 331 436 67 48 31 248 616 475 58 92 425 49 259 361 95 220 89 218 228 244 33 3 534 21 60 > 30 1 -0.06 11 0.36 13 0.36 14 0.57 15 -0.02 16 0.12 17 0.3 18 -0.15 19 -0.15 2 1.5 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.14 26 0.14 3 -0.08 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.85 8 -0.48 9 0.06 > 6.2 > 7 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 15 18 21 22 rings 6 16 19 20 23 24 25 rings 6 7 9 10 11 12 13 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 039D054C00000002 > 69.3017 > 35.54 > 10730089 43 18411699872363302669 10730089 47 9367341531667474657 12403259 118 18268697467475229634 12596602 18 18040154007376146993 12633257 1 18042386002637006058 12778500 126 18114462263003287026 12788726 201 18060423482216795817 12895836 83 18058167413764195476 12895837 130 17835804467360328676 13583140 156 17679278820130104823 13617811 41 11743540065655683817 13673619 4 16517081810379298698 13782708 43 14925040719272819560 13828863 39 18188771798404614180 13944108 23 18343026545136431112 14251751 18 9583525304001123784 14251764 38 18198626532293729689 14251764 75 18266177417185134852 14341114 328 17822565122804790840 14347332 77 10880002345597728115 14848178 5 8574446321814360876 14951699 99 18113907073628872021 15183329 4 14261359041535819420 15238133 3 18272639165331988218 15342168 16 18201716258450893111 15961568 22 18408326592349563965 1601671 61 18201717370852801160 17857418 61 8646773304732882793 17980427 23 18334295396909636199 1813 80 14418130703790677191 20567600 234 18413105061767839749 20626108 58 10447662283555458998 20642791 268 17458911551643702582 21033650 10 13686031869274292243 21315764 119 11383842549989056851 21344244 78 15502383309523222853 21756936 100 18120088640354751544 21859007 373 17242160259675011885 22122407 14 18409737265430182937 23559900 14 18198353849152133791 2838139 119 18342733056934960276 312425 54 17312822663144663731 3411729 13 18334861632138784308 345986 75 14273456946859897775 3472631 163 18408600340943203299 34797466 226 18272093752183768471 392239 28 16371560544277966044 397830 11 18337404794524086067 4058900 60 18200888300336066707 474 4 18131069312003815719 5104073 3 17821445768275289603 5718773 13 9871481893669244924 57724786 102 18409162204090375358 59682541 52 15051741854265972828 7808743 9 18270397316567286446 7970288 3 13118551884326756696 9689198 14 18261685873736276940 9841814 1 13118007686369425446 > 521.14 16.87 3.2 1.72 12.29 1.06 -0.05 17.11 -1.47 -2.88 0.98 -1.43 -1.16 -0.85 > 1059.929 > 307 > 2 5 10 $$$$