5318717 -OEChem-05132408483D 48 51 0 1 0 0 0 0 0999 V2000 1.5542 -2.3661 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 -0.4841 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 -1.9206 2.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.6988 -1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -4.8573 -1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 1.6130 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 -2.2479 0.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -2.8000 0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 0.7792 -0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 5.2326 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -2.0559 0.6784 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2479 -0.7711 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6683 -3.0900 0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7591 -0.9575 -0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2787 -3.9266 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 -0.0852 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.1712 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 -1.0900 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -0.6183 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 0.7148 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 2.2348 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -1.4888 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 1.1870 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 2.4423 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 3.0351 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 -1.0142 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 0.3211 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 3.4495 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 4.0424 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 4.2495 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 -2.3420 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 0.1266 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -3.7449 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.4622 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 -4.4759 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -3.3104 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -1.2261 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 0.1096 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -5.4369 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 2.2282 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 1.8319 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 2.8859 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 -1.6851 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 3.6013 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 4.6626 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -3.0174 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 1.7230 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 5.2341 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 27 1 0 0 0 0 9 47 1 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 M END > 5318717 > 0.8 > 1 29 25 8 22 17 20 15 13 16 27 19 18 28 21 9 30 23 2 6 24 3 5 7 12 10 26 11 4 14 > 42 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.09 17 0.05 18 0.47 19 0.09 2 -0.36 20 0.08 21 0.03 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 0.08 37 0.4 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 5 -0.68 6 -0.16 7 -0.57 8 -0.53 9 -0.53 > 5 > 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 6 16 17 18 19 20 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 57 > 0051283D00000001 > 95.7729 > 86.359 > 10050765 1 18336542837563805627 1100329 8 18195813955859520969 11045515 52 18118408340988929724 11297010 23 18338220678838049589 11963148 33 17397256608947335259 12422481 6 17972293347689865144 12553582 1 18267038175374064474 12788726 201 17900545571291420170 131258 43 18056785160244805230 13140716 1 18120377824170251842 13540713 4 18113619036859809971 138480 1 18410857637908955788 140371 6 18341054029680389057 14508225 48 18123750859334574622 14725015 67 17621032067491044407 14790565 3 17905326586803688328 14866123 147 17261316899798019955 15081414 286 18339933614579061275 15230672 131 17903356254490394932 15420108 30 17979335771458091544 15439362 3 18336541711586704549 15475509 8 18053667967544059117 15664445 248 18270695198841171246 15927050 60 17835802276942260212 1813 80 18267299837803704145 18681886 176 18412545427529820386 19591789 44 17834400394656876400 20028762 73 16828979590535245903 20600515 1 18049416193906441920 20691752 17 16806151285405749961 21120745 212 17910697375225572892 22393880 68 18196103363175791949 23366157 5 18041555948625157153 23557571 272 18123176906134156250 23559900 14 18410570703880859219 24771750 20 18190471638764454829 255183 313 17120029655333697777 3004659 81 18042970878425158550 314173 41 18336546019211750371 3298306 158 18052261979392117284 38695281 34 18124031492925131808 5104073 3 18334860567614441561 5265222 85 17543077131326678308 59755656 215 18263077867566911837 6669772 16 17911814766760108284 7164475 11 17978514126981723902 7364860 26 18339359776741113233 81228 2 18050013186081361272 9981440 41 17903354050232331369 > 558.69 9.32 6.49 1.17 13.63 2.77 -0.09 -2.93 1.57 -10.31 0.96 -0.92 -0.18 0.78 > 1235.872 > 297.9 > 2 5 10 $$$$