68926 -OEChem-03282404013D 55 58 0 1 0 0 0 0 0999 V2000 4.9701 0.8517 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -1.7286 -1.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 -0.9314 1.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 0.1449 -0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5170 1.1616 0.2049 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7421 0.4592 0.7453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7491 1.1786 -0.6662 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3051 2.4573 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 2.0090 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 -1.2522 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 -0.2380 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -1.3406 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 0.4075 -1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 2.2516 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -0.1943 2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 0.0236 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -0.4530 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 2.0272 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 0.6659 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -1.4705 0.0452 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3662 -1.8026 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 0.5145 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -1.9632 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -1.9676 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -0.8108 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 0.8786 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 1.4516 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 3.1505 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 2.9757 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 2.5432 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 2.3210 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -1.5130 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 -2.0257 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -2.3413 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -1.2851 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -0.4104 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 0.4937 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 1.3303 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 3.2474 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 2.2401 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 0.0590 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 0.1565 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -1.2858 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 2.0943 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7871 2.8210 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -2.0583 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 -1.8915 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -2.6433 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5195 1.3516 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 -2.0091 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 -2.8921 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 -1.4548 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 -3.0364 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 -1.8051 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 -1.2902 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 55 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 68926 > 0.8 > 1 3 2 > 18 1 -0.57 11 -0.28 12 0.14 16 0.45 17 -0.14 18 0.14 19 -0.14 2 -0.68 20 0.34 21 0.14 22 -0.14 23 0.06 25 0.49 3 -0.57 49 0.15 55 0.4 6 0.06 7 0.14 > 3.8 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 5 4 5 6 8 9 rings 6 17 19 21 22 23 25 rings 6 4 5 7 10 11 12 rings 6 7 11 14 17 18 19 rings > 25 > 5 > 0 > 0 > 0 > 0 > 1 > 20 > 00010D3E00000001 > 74.1606 > 40.702 > 11045977 3 18408601470477254641 11405975 8 17917990615834977227 11552529 35 17415554578503505927 11796584 16 18116707422507388526 12035758 1 17917136231303051402 12236239 1 17676489427786389372 12403259 226 18411129260209882821 12403259 415 18201712964031933992 12422481 6 18130794451598364415 12553582 1 18261943129033332227 12633257 1 17132112476421167219 12670546 177 12757152385238078339 13009979 54 18114469976258668452 13140716 1 18197780105955634655 13224815 77 18260264170419473461 13583140 156 17823953758682877613 13675066 3 18273204309681348664 14178342 30 18199757933868958137 14341114 176 18411984667318168985 14420673 8 18338799983525591202 14528608 73 10737287948109777826 14790565 3 17402613446545522400 15196674 1 18411415107325806484 15209289 33 18259982678088937363 15475509 84 17632020766696761856 15788980 27 18410570691265028167 17349148 13 17530970172067835931 17804303 29 18410854343589847293 17844677 252 18334017172506139316 17959699 21 10159699101097253410 17980427 23 12462987944963070394 1813 80 17530962514162298749 19591789 44 18411976953630972798 200 152 13984655962986408741 20028762 73 18131062775285748615 20261772 1 18271804670276579655 21033648 29 17631713994425474089 21267235 1 18340491080502641766 21682296 61 17844815793213172958 221490 88 18410571807977818872 22182313 1 17844815784554101549 22950370 63 18335140890595637968 23522609 53 18120687744695070069 23559900 14 18335131016751200253 2838139 119 11023840439779793307 312423 11 18187092775339943389 335352 9 18340763750406135901 3472631 163 11671774970689033091 34797466 226 15936701427407051526 350125 39 18412266142173852653 465052 167 18408890658825079139 474 4 13110667398524288002 5104073 3 18341887459853238600 57724786 102 16128081373529083952 59755656 215 18335699391306286983 7495541 125 18413106169463499432 8863177 126 18334582385875963331 > 496.88 12.05 2.42 1.27 4.15 0.46 -0.12 -6.03 -3.16 -0.13 -0.06 -0.62 -0.18 0.8 > 1070.745 > 273.4 > 2 5 10 $$$$