7628255 -OEChem-03292406533D 36 38 0 0 0 0 0 0 0999 V2000 -6.8524 -0.0580 1.2820 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2054 1.7940 0.1982 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 1.5989 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 -1.6422 -1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 0.3771 -0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -0.7125 0.6729 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -1.7247 0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -0.9299 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 0.7153 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 0.5951 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 -0.4493 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 -1.1309 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.7313 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 -1.7919 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 1.9705 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 -0.3361 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 -0.7973 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -0.3087 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7245 2.0655 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 0.9147 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 -0.4223 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 0.0663 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 0.0095 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2340 0.9281 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -1.8305 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 -0.0611 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -2.7674 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 2.8790 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5578 -1.2244 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 -1.1507 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -0.2545 -2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 3.0374 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5716 0.9906 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 -0.5089 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 0.4035 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 1.4763 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 12 2 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 7628255 > 0.8 > 1 19 53 30 81 82 89 84 13 21 65 72 91 49 10 67 9 6 74 22 7 79 33 32 62 27 71 37 69 87 12 88 63 24 26 47 52 41 38 90 83 44 78 59 31 14 46 28 39 66 92 75 70 68 25 23 73 80 43 18 86 3 50 2 29 61 64 57 60 17 4 51 45 11 58 55 56 20 8 48 34 15 40 42 35 77 54 36 5 16 76 85 > 33 1 -0.34 10 0.54 11 0.18 12 0.42 13 0.09 14 0.45 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.96 27 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.36 6 -0.42 7 -0.63 8 0.36 9 0.09 > 5 > 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 17 18 21 22 23 rings 6 6 7 9 10 11 14 rings 6 9 11 15 16 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 007465DF00000001 > 70.8281 > 30.478 > 10 15 16515685571802052772 10411042 1 17831295005224191530 106641 1 15285365041337540845 10670039 82 16128381437583102905 11578080 2 13191494732034705668 11796584 16 14908176482460218230 12236239 1 17989484138637484055 12403259 415 17677043552025142159 12516196 113 11241969282595528854 12623949 98 12541233543762477752 12730499 353 17894630340589355194 12788726 201 17632584820414268040 12916748 109 16226044475182260974 12954195 1 13326587228808563443 13167372 99 18340487768260034393 13685833 64 10303814297826269589 13862211 1 9511471026311015944 13914758 101 9943537306063973535 13955234 65 17895463718795387898 14341114 176 17967251979274715975 14848160 23 11743842473548672828 14933364 13 18335423469595234601 15081414 286 18259700099532758164 15183329 4 16343987996582752737 15475509 35 15575261088022951010 17349148 13 8574438655455733374 17834072 8 15123509211556605759 17857418 61 7997969081125927429 18335252 114 18272082786272756668 19377110 9 13840261481244491413 19489759 90 14261357963572634123 21033648 29 17749653135286429741 21315764 119 16200441264313136076 22122407 14 18341906203106712849 221357 26 18411694379395984892 22224240 67 17022903467213523395 22956985 138 12903200424894113944 2838139 119 18412821400088864149 29717793 49 17560806528816698308 3004659 81 14764346050615996226 3009799 131 13686299079920333426 3545911 37 18040152920364356934 4058900 60 17988652835629357703 4073 2 17895481426528635850 4340502 62 17022619767375253218 5104073 3 18115577279389441442 542803 24 18272366473357772767 5718773 13 11167678559663493020 57724786 102 18336546130891716108 58260988 393 15502647170522924644 59682541 35 16226056629581382681 59755656 215 14692575398768520133 59755656 520 18409726287936937311 8272917 22 18341611478103171910 > 451.79 17.86 1.79 1.15 11.92 0.3 0.32 8.94 -1.45 -1.78 -0.11 1.3 -0.14 -0.48 > 990.173 > 244.4 > 2 5 10 $$$$