44522996 -OEChem-04252403113D 47 51 0 1 0 0 0 0 0999 V2000 1.1346 -2.7120 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -0.8275 0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -0.4293 0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 0.4327 0.8049 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 0.2993 0.8749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4122 -0.0630 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -1.2040 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -1.7225 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -1.4418 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 1.6153 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -0.9668 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -2.4976 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 -0.2400 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 2.7835 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 1.6828 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -1.5675 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -0.5059 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 4.0193 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 2.9185 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 -1.2323 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 0.9421 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 4.0868 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 -1.7075 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -0.6456 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -1.2464 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0132 -1.0425 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 1.1321 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5701 0.1397 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 0.2678 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 -3.2567 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 -2.0913 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -3.0046 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 2.7440 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 0.8009 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -1.9036 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -0.0443 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 4.9289 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 2.9718 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 -2.1540 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 1.7244 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 5.0489 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -2.1669 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -0.2889 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9496 -1.3538 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6547 -1.8134 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 2.0522 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6455 0.2879 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 23 1 0 0 0 0 16 35 1 0 0 0 0 17 24 2 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 27 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 44522996 > 0.8 > 1 3 4 2 > 43 1 -0.57 10 -0.14 11 0.12 12 0.18 13 -0.02 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 0.59 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.62 6 0.11 7 -0.09 8 0.72 9 -0.33 > 3.4 > 7 1 1 acceptor 1 4 acceptor 5 2 5 6 7 8 rings 5 3 4 6 7 9 rings 6 10 14 15 18 19 22 rings 6 11 16 17 23 24 25 rings 6 13 20 21 26 27 28 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02A75DF400000001 > 119.2528 > 35.824 > 10930396 42 18190999315227075786 10940486 97 18200870807203289430 1100329 8 18340205288292813283 11405975 8 18260551164851159547 11421498 54 16588578687139475416 11646440 116 18272937094085719107 12035758 1 18339906165648521776 12107698 1 18259982674384696793 12166972 35 18272089400817519017 12422481 6 18049124987283119824 12516196 113 18408322159979613906 12616971 3 18272091639070466711 12788726 201 18043528318488732450 13004483 165 18265886961410215394 13140716 1 18268988859568440907 133893 2 17827898935473662550 13540713 5 18055629779360604271 13583140 156 17895457169254850343 13590594 115 18334854991834930061 14020679 6 18113616823886562435 140371 6 18270696285088296627 14170010 4 18343580733455671449 14466204 15 18262232206128420377 14849402 71 18187936143502567549 14955137 171 18411985758303302066 15021287 119 18410289229521437479 15238133 3 18187090507422741479 15420108 30 17840007870232168664 15849732 13 18272930514037689214 15927050 60 17979077416395609372 1601671 61 18338796710754606726 17980427 23 17916288601968211388 1813 80 18335140873874646256 18222031 100 18409454652756194922 18365409 1 17059474370572868303 18681886 176 18341608231002050539 18785283 64 18335705013048958877 20642791 178 18192993944735506960 21033648 29 17845352385262937593 21285901 2 18057610863259311302 21304253 335 18060698394377163888 21521721 280 8357960204498384870 21709351 56 18410566297946222103 22149856 69 18130234874065001307 23366157 5 18044651147182708508 23558518 356 18049712220359237154 23559900 14 18410007746018128475 23569914 2 16157044751609042429 23576562 1 18337670927360508325 24771293 8 18127957793598772104 249057 3 18409165498815548863 25147074 1 18127967727372908847 3178227 256 18336277777588370379 335352 9 18272086093524025759 340366 18 18341893025882907967 3411729 13 18189895499620815664 345986 75 17242710019271767970 350125 39 18409169926515829149 5081480 168 17895188934855004356 5104073 3 18263655116409915227 513532 50 17988372584639270564 57527293 21 18125972028496826018 6443956 14 18412262848398127776 7495541 125 17894355496625216491 9981440 41 17474381856350934024 > 555.41 12.73 3.82 1.28 12.16 4.73 0.11 -5.57 -2.72 -3.21 1.34 -0.88 0.15 -0.28 > 1253.56 > 292 > 2 5 10 $$$$