44522996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 7 7 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 8 5 8 11 4 9 13 6 6 10 29 7 8 9 12 14 15 16 17 30 31 32 20 21 18 33 19 34 23 35 24 36 22 37 22 38 26 39 27 40 41 25 42 25 43 44 28 45 28 46 47 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 5 2 6 10 29 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.1346 1.7173 -2.4259 -1.6088 0.9748 -0.4122 -0.4517 0.856 -1.7662 1.2152 3.1003 -2.4441 -3.8077 1.1746 1.4818 3.8051 3.7807 1.4002 1.7075 -4.6318 -4.3646 1.6668 5.1905 5.1659 5.8708 -6.0132 -5.7458 -6.5701 1.137 -2.8709 -3.2395 -1.7348 0.9675 1.5097 3.3213 3.2673 1.3682 1.912 -4.2177 -3.7373 1.8417 5.741 5.6959 6.9496 -6.6547 -6.1797 -7.6455 -2.712 -0.8275 -0.4293 0.4327 0.2993 -0.063 -1.204 -1.7225 -1.4418 1.6153 -0.9668 -2.4976 -0.24 2.7835 1.6828 -1.5675 -0.5059 4.0193 2.9185 -1.2323 0.9421 4.0868 -1.7075 -0.6456 -1.2464 -1.0425 1.1321 0.1397 0.2678 -3.2567 -2.0913 -3.0046 2.744 0.8009 -1.9036 -0.0443 4.9289 2.9718 -2.154 1.7244 5.0489 -2.1669 -0.2889 -1.3538 -1.8134 2.0522 0.2879 -1.1739 0.193 0.1403 0.8049 0.8749 0.5179 -0.2685 -0.5167 -0.5238 0.2287 0.2768 -1.2975 0.182 0.9898 -1.1387 -0.7661 1.4038 0.3835 -1.7451 0.7127 -0.3057 -0.9841 -0.6822 1.4879 0.4449 0.7558 -0.2626 0.268 1.9561 -0.6351 -1.9303 -1.9607 2.0559 -1.7715 -1.6774 2.2414 0.976 -2.8105 1.1136 -0.7263 -1.4564 -1.498 2.3663 0.5097 1.1725 -0.643 0.3021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.17 02A75DF400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.2528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.41 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1253.56 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292 Conformer RMSD 7 2009.12.17 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 1 0 1 0 0 0 0 1 1