44143067 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 48 49 50 51 52 53 54 55 56 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 27 27 28 29 29 29 13 15 20 49 22 26 29 8 9 14 10 14 12 22 45 16 17 30 10 11 12 13 31 18 18 32 19 20 33 34 35 36 37 38 39 40 21 41 42 43 44 46 47 48 23 24 25 26 50 27 51 28 28 52 53 54 55 56 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 15 1 19 20 33 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 48 49 50 51 52 53 54 55 56 -2.6223 -2.2373 2.0136 6.9729 -2.9611 -0.7676 1.1953 -4.3616 -2.4189 -1.0488 -2.9919 -0.1838 -2.1162 -1.9354 -3.5427 -4.6497 -4.8634 -0.7369 -4.5336 -2.7595 -5.2817 2.1851 3.582 4.6346 3.8403 5.9455 5.1513 6.2038 8.2878 -4.9256 -4.061 -2.0916 -4.1175 -4.1586 -5.726 -4.2961 -4.3805 -4.6626 -5.9442 -0.146 -5.2562 -3.9979 -3.4087 -1.9216 1.4867 -4.6005 -6.0084 -5.8253 -1.7458 4.4485 3.0581 5.3528 7.197 8.9799 8.5706 8.4012 2.3903 2.6299 1.7299 0.9935 -2.4643 -2.7443 -0.4584 -2.8077 -1.2095 -1.4109 0.046 -0.3054 1.1352 -3.3463 2.8708 -3.7338 -3.4235 0.9649 3.8196 3.5841 3.1519 0.5318 0.0494 0.7562 -1.11 0.3038 -1.5623 -0.8554 0.4745 -1.8833 0.1692 -4.4099 2.0499 -4.7063 -3.912 -3.2901 -4.3843 -2.7578 -3.5951 1.8695 4.1936 4.6868 4.256 4.1561 -1.425 2.8445 3.8484 2.2684 3.1253 1.6587 -1.6715 -2.4602 -1.2616 1.1463 0.479 -0.5149 0.6439 -2.3531 0.2295 0.871 0.0684 -0.1545 -0.038 0.1457 0.1781 0.0356 0.3836 0.0992 0.4442 -0.1294 -0.3356 1.3297 -1.1627 0.3048 0.3416 -1.4344 1.4881 0.0319 -0.1276 0.4539 -0.8591 0.304 -1.009 -0.4274 0.6775 0.3088 0.5115 -0.2485 -0.7835 1.2153 1.4269 2.2671 -1.3724 -2.0095 -1.1185 0.3604 -0.3931 0.7468 -2.0047 -1.0221 -0.1526 2.2876 1.9183 1.1386 -3.0303 1.0312 -1.3607 -1.586 -0.5851 1.1959 -0.3806 1.1335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A191DB00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.9289 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18268154154534792065 10411042 1 18123188176540187131 105312 117 18189610540729049228 10835480 77 18201715129592315096 11101153 10 18117563044692347772 11809386 21 18260822709441813506 12107183 9 18047747110303228226 12788726 201 18191313868918649875 13073987 5 18409164416437025850 13383668 254 16128082439213489490 13583140 156 17846774139987231820 14347332 77 18338236080315789990 14508225 48 18265886042387116397 14713325 29 18408324376383328371 14790565 3 17764877887743625417 14866123 147 18411423895483054563 15042514 8 18337399343857282771 15230672 131 18119254957181051430 15439362 3 17908140979929519652 15927050 60 18268994172812478351 16087824 20 18410573965216998221 17686467 74 18115866490050910760 17844677 252 18338804515564940352 21033648 144 18269270175837135644 21033648 29 18193547879258194848 21236236 1 18342176653007206353 21307412 95 17698747825953936046 2132832 1 18042408096043592604 21424621 283 17985270672694401217 23559900 14 18270954764857311008 244849 19 17345450708826257424 25019877 29 18201445736263163069 255183 313 18269293308942175897 283562 15 18409443713559440155 4073 2 18341615893761503602 5104073 3 18272937098993109946 5385378 56 17978239257358792145 5969126 39 18200021971447024919 59755656 520 18267022761021476981 6327066 14 18189890912216078509 6669772 16 18054794975230945343 6698420 124 17914346675413358977 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.39 16.62 5.17 1.17 34.52 0.08 -0.36 1.35 3.03 -13.64 -0.38 -0.91 0.52 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.637 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 21 84 78 88 86 44 57 49 92 93 85 75 48 67 39 91 87 79 30 90 32 19 83 94 54 20 76 82 66 71 96 29 80 89 27 50 33 16 47 70 46 62 14 77 73 22 15 69 42 18 61 35 7 58 56 1 28 24 36 38 55 64 37 13 9 51 41 17 68 95 59 74 81 40 25 34 26 4 45 12 65 8 2 31 43 52 53 63 23 72 6 10 60 11 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.23 11 -0.15 12 0.12 13 0.08 14 0.04 15 0.28 18 -0.15 2 -0.68 20 0.28 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 31 0.15 32 0.15 4 -0.36 40 0.15 45 0.37 49 0.4 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.55 8 0.26 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 14 cation 3 8 16 17 hydrophobe 5 5 6 9 10 14 rings 6 23 24 25 26 27 28 rings 6 9 10 11 12 13 18 rings 29 1 0 1 0 0 0 0 1 2