1725587 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 8 8 8 8 7 7 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 20 20 20 21 21 22 22 10 11 12 14 18 19 8 9 12 18 19 20 16 19 34 10 23 24 11 25 26 27 28 29 30 13 15 31 15 17 32 17 18 33 21 35 36 22 37 38 39 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 16 7 18 17 33 14 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 -4.7358 -0.9652 0.8016 5.302 -3.1231 3.1462 3.3631 -4.301 -2.5723 -5.3279 -3.6916 -2.2813 -2.5276 -0.3633 -1.2815 2.0302 1.0226 1.8585 4.0889 3.4738 3.4381 2.6456 -4.774 -3.9832 -2.0958 -1.8177 -6.1536 -5.751 -4.1047 -3.3057 -3.4795 -1.0872 1.3275 3.7616 4.4809 2.7592 4.1112 2.6718 1.9609 -2.2766 0.9398 -0.4643 0.3299 0.0188 -0.4556 1.6161 0.0023 -1.2999 -0.9894 -2.2225 1.1349 2.4583 2.1537 3.1205 1.4244 2.3273 0.0522 0.4689 -1.782 -2.7398 -3.8166 0.9874 -0.298 -1.7177 -1.2322 -1.0919 -0.6517 -1.8925 -3.2377 2.906 4.1734 3.3077 2.4693 -1.7676 -2.06 -2.5568 -4.4812 -4.0527 0.0784 -0.3193 0.6659 -0.1368 -0.0922 0.4072 -0.4191 0.7861 -0.4232 0.2514 -0.893 -0.0467 0.2325 -0.2131 0.1245 -0.1969 -0.4332 0.3505 -0.0578 0.8899 -0.2543 -0.3008 0.8572 1.792 0.472 -1.2152 0.9627 -0.7024 -1.8539 -1.0293 0.4797 0.2751 -0.7974 -0.7926 1.3193 1.6723 -1.0884 -1.1575 0.5062 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001A549300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.6047 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412826863213054398 108634 29 17822583797175356106 11552529 35 17988922262747555905 12107183 9 17909840838228852801 12422481 6 18125181354945045513 12553582 1 18339630248116885631 12596602 18 17203050793328701939 13255334 9 18267587897092224350 13544653 18 18260834816985976601 13583140 156 17702359811523408040 13631057 29 18341895212353687544 14576447 43 18335138717621916904 14767858 380 18115882965366130284 14863182 85 18263365957304324628 15196674 1 18336546014742456272 15352361 1 18409728478179769427 15537594 2 18337686277236071563 17492 89 18337953372578450914 1813 80 17749400247485181053 19141452 34 18122063096175363592 20028762 73 18199466739507902846 20291156 8 18410008866609044321 21267235 1 18337117842414292880 21673915 165 18411418401702879026 221490 88 18265900147022948698 23379529 103 17982176608814849766 23559900 14 18267856203825819104 3004659 81 18113612412943923479 314194 84 18267305511909332219 3246872 21 18197209454594128375 3737641 26 18341059544476828250 46194498 28 17170102901516913005 463206 1 18265334099955378507 5104073 3 18268987596911360088 5309563 4 18193843871361139379 56633871 153 18342183211686628763 6823239 73 17843980156313571422 9709674 26 18261681384978293018 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.33 10.4 4 0.77 2.21 1.42 0.03 6.32 0.61 -0.54 -0.53 0.08 0.15 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 884.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 14 41 20 17 43 33 19 36 8 27 38 7 42 40 34 26 39 28 24 4 3 25 23 10 15 11 32 16 35 2 13 44 22 18 29 5 21 37 9 12 30 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 10 0.28 11 0.28 12 0.22 13 -0.15 14 0.09 15 -0.15 16 0.12 17 -0.11 18 0.62 19 0.69 2 -0.28 20 0.44 21 -0.29 22 -0.3 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.82 6 -0.42 7 -0.54 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 2 12 13 14 15 rings 5 6 7 16 18 19 rings 6 1 5 8 9 10 11 rings 22 0 0 0 1 1 0 0 1 2