6187294 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 16 8 8 8 8 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 6 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 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 22 23 24 25 25 26 26 27 27 28 30 30 30 31 31 31 18 21 8 9 11 30 29 31 29 19 21 8 15 16 32 33 11 13 12 14 17 12 34 14 35 36 22 37 23 38 24 39 19 25 26 22 23 29 24 40 41 42 27 43 28 44 28 45 46 47 48 49 50 51 52 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 17 10 39 24 42 21 2 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 6.4649 -2.3636 -0.7819 -9.2596 -9.3243 6.1399 -4.5779 -3.1177 -1.0073 1.7484 -0.2131 1.1747 -0.4137 0.9742 -5.1816 -5.3142 3.2154 7.8831 7.5077 -7.2844 5.5003 -6.5392 -6.6718 4.0958 9.2308 8.519 10.2117 9.8627 -8.6994 -1.1247 -10.6543 -2.9353 -2.8166 1.7558 -1.0137 1.4225 -4.6098 -4.8461 3.5848 -6.9965 -7.2116 3.7225 9.5107 8.2576 11.261 10.6393 -0.2306 -1.5698 -1.8558 -10.9501 -10.8379 -11.2393 1.499 -0.141 2.1403 -0.865 1.2248 -0.7818 -0.4132 -0.6322 -0.2348 -0.4509 0.9105 0.8017 -1.4889 -1.5978 0.7721 -1.3979 -0.5659 0.6263 -0.5743 -0.008 0.239 0.9753 -1.1946 0.3769 0.9789 -1.4513 0.0932 -1.1067 0.2049 2.8369 -0.7756 -1.7021 -0.1107 1.7183 -2.3941 -2.5821 1.5455 -2.3247 -1.4967 1.9074 -1.9874 1.2896 1.9141 -2.3914 0.3471 -1.7831 3.0276 3.7962 2.2692 -1.6979 0.0696 -0.6748 0.8709 0.2421 0.3541 0.7983 -0.1646 -0.2888 -0.5978 -0.8644 0.1574 -0.0154 0.2131 0.1262 0.0146 -0.0724 -1.0024 0.0514 -0.1083 0.4235 -0.1866 -0.104 0.2324 -0.7547 0.299 0.3068 0.5997 -0.6354 0.1466 -0.4632 0.1554 -0.8423 1.1088 -1.0224 -1.7822 0.1498 -0.0127 -0.1784 -1.5078 0.3715 -0.5344 -1.0762 0.8092 0.7629 1.0749 -1.1131 0.2732 -0.8093 -1.4443 -0.5641 -1.4255 1.6157 1.7787 0.1899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005E691E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.3373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122342372513518270 10076449 9 18335420162265097597 11135926 11 18411688890127425639 12013929 2 18343021073078070179 12089408 11 16845568738094929164 12522641 33 16988847177033423334 14251764 18 13984659240209927566 14251764 46 18407759239742810330 15061470 23 16989125348488822769 15131766 46 14474391743664374626 15247644 1 16081088186676471699 15328684 2 16371829778609302928 15347591 1 17971746666776453330 15510794 2 18341615931662452399 15840311 113 17603590768084317692 16087824 20 18411136897289430645 18335252 98 18408040689250430126 19315958 150 17346605166007853798 20105231 36 18407759244059227627 21267235 1 18409167714101211100 21362267 20 18342174501230228399 21792934 111 17917986192641129304 21792961 116 18408600336642844397 232437 2 18343584053608160191 249057 3 16081374080768236190 3092352 35 16370724833704596330 335352 9 18412822507942078158 33684 2 17847062181541741594 4325135 7 17632294575762847012 439807 62 18060136545048499120 54039377 194 18186804686656668973 58083652 198 15554446353451515962 59521270 166 12751244688620514929 6691757 9 15575004948979684937 67123 10 18334857220980426742 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 613.36 39.64 1.75 0.87 0.72 0.71 -0.01 -4.66 4.95 0.06 -0.18 -0.53 0.08 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1327.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 46 76 39 42 49 67 77 88 83 51 26 66 69 43 2 68 33 21 80 79 8 81 13 44 6 84 71 85 87 89 4 48 38 70 78 74 1 27 32 5 50 82 31 40 23 17 64 7 59 86 24 57 34 65 45 18 58 28 35 60 54 75 19 16 37 29 20 47 15 55 53 61 90 62 30 63 41 56 10 25 22 91 73 52 72 36 9 12 11 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.08 10 0.03 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.18 18 0.04 19 0.23 2 -0.36 20 0.09 21 0.33 22 -0.15 23 -0.15 24 -0.11 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.63 3 -0.36 30 0.28 31 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.14 8 0.42 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 18 19 21 rings 6 18 19 25 26 27 28 rings 6 7 15 16 20 22 23 rings 6 9 10 11 12 13 14 rings 31 0 0 0 1 1 0 0 1 1