43404016 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 10 10 10 11 12 12 12 14 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 7 9 15 17 13 19 13 14 9 14 25 10 11 9 11 13 12 22 23 24 26 27 28 15 16 18 29 18 20 30 21 31 32 33 34 35 36 37 38 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 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 1.0828 -3.2285 2.8783 0.5782 -1.7198 -0.696 2.7496 1.7437 0.6432 3.7487 2.9639 4.4347 1.6451 -1.7915 -3.1451 -4.4008 -4.5519 -5.3143 2.9122 -4.8863 4.3538 4.5164 3.2983 3.9556 -0.9262 3.7058 5.1686 4.9565 -4.634 -6.3935 2.434 2.3708 -4.4928 -4.4567 -5.9698 4.8491 4.9113 4.4169 -2.3146 0.6791 2.2058 2.2412 -2.5064 -0.3865 -1.9246 0.1662 -0.6624 -3.0113 -0.565 -3.2976 1.6014 -1.2858 -0.6746 -1.2364 0.9851 -0.1587 3.6353 2.4133 4.0963 -2.7346 -3.9401 -0.1293 0.6024 -3.6058 -4.1012 -2.4106 -2.29 -0.2119 3.9648 4.0532 2.9565 2.8512 2.5645 3.7563 3.6693 5.1868 0.1972 -0.0726 0.042 -0.0412 0.1679 0.0388 0.2395 0.1032 0.1023 0.3285 0.1826 -1.0103 0.0283 0.0725 0.0111 0.0217 -0.1159 -0.0609 -0.0277 -0.2077 0.0006 1.0622 0.6997 0.1978 -0.0285 -1.7674 -0.8943 -1.3851 0.0812 -0.0777 -0.9566 0.8281 0.6571 -1.1139 -0.2388 0.916 -0.8396 -0.0513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02964AF000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.4147 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17458349581349038875 10382601 240 17823121479946833880 10411042 1 18194401083549508906 1100329 8 18051980220852873137 12166972 35 18129940079492268283 12403260 363 18341886369269102823 12549972 3 17822591463417348299 12788726 201 17684373854345720426 12930653 34 18048038767919455298 13009979 54 17845102774295226451 13533116 47 18341606058323293119 13590594 115 18122073004838989248 13757389 114 17398966358561151052 138480 1 18338233765433834328 14466204 15 18048589327118665587 14508225 48 18125446311335253438 14790565 3 18120937471721687684 15042514 8 17617090309772788546 15081414 286 18196943179579985266 15196674 1 18410291368235718187 15442244 35 18411418367422099595 15475509 8 17698180455845871286 15664445 248 18199199395253313926 16087824 20 17690000033638403349 17492 89 18411417354153585991 17844677 252 18411706457033795339 18785283 64 18334008432632625372 20238998 120 18269834208602135928 20286276 3 18410580625514561651 20671657 1 18409733967037327487 20832881 197 18043813086972707698 21033648 29 17167850955922317741 21065198 57 18409729547896028307 21267235 1 18338524032715469819 21304253 13 18268142068459124714 21478907 32 17689997834715251266 21709351 56 18268701732815656679 221490 88 18336272313941816923 23366157 5 18187080693665179986 23402539 116 18127400164524579615 23559900 14 18340481175516786099 245318 6 16955356249850721477 3004659 81 17898016733461593422 3091708 16 9503387408228358762 335352 9 18194401092043744781 345986 75 17028793340297467170 5104073 3 18261114093250480539 5385378 56 18340214101586745544 59755656 215 18410859893273526516 6443956 14 18338238137800517870 7364860 26 18411418440505310186 77188 2 18266740174133305918 7808743 9 17977943819311858064 84936 182 18199466734891052320 9709674 26 18409168848463603451 9841814 1 18187072915653643250 9971528 1 18270674269144134874 9981440 41 18048594025696823744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.56 11.03 4.92 0.67 10.89 3.92 0.05 1.57 1.02 -8.69 0.3 -0.27 -0.21 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 842.876 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 40 41 14 13 59 47 36 57 7 37 39 55 45 31 61 20 60 50 49 56 5 65 32 19 30 11 33 35 6 48 8 28 9 42 10 53 43 12 26 16 46 15 58 4 51 63 54 27 24 23 18 64 62 52 22 29 2 17 21 44 25 38 34 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.18 11 -0.15 13 0.81 14 0.71 15 0.05 16 -0.15 17 -0.04 18 -0.15 19 0.28 2 -0.28 20 0.18 24 0.15 25 0.37 29 0.15 3 -0.43 30 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.14 8 -0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 11 rings 5 2 15 16 17 18 rings 21 0 0 0 0 0 0 0 1 11