16193462 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 57 58 59 60 61 62 63 64 16 8 8 7 7 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 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 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 28 28 29 29 31 31 31 32 32 33 30 13 22 31 9 10 13 11 12 16 21 25 55 25 30 27 30 58 11 34 35 12 36 37 38 39 40 41 14 15 42 43 17 44 45 19 20 18 46 47 21 48 49 22 50 23 53 51 52 24 24 54 56 26 27 28 29 32 57 33 59 61 62 63 33 60 64 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -0.7933 2.8871 -5.2203 0.9667 -1.8059 3.6149 1.5433 -0.4162 0.1279 0.3022 -0.9858 -1.2091 2.3245 3.1192 4.5615 -3.1282 4.6921 4.0995 -3.5167 -4.0639 4.2701 -4.8408 -5.3881 -5.7765 2.2905 1.6981 0.3219 2.4438 -0.3195 0.1829 -4.2131 1.8044 0.4268 0.7412 -0.2954 0.5267 0.715 -0.545 -1.5911 -1.6278 -1.424 2.6993 3.0924 5.1316 5.0284 5.7562 4.2148 4.5866 3.0325 -2.7609 5.3381 3.8969 -3.7993 -6.1178 4.2211 -6.8097 3.5161 -1.4157 -1.3912 2.3834 -3.7849 -3.4559 -4.701 -0.0636 0.5886 -2.2679 1.5698 -2.4167 -1.7655 1.3606 1.0612 2.0874 -1.7721 -2.8154 -0.9405 -2.9793 -2.6098 -3.2882 -2.81 -1.4214 -1.3106 -0.956 -0.0817 -2.4165 0.5204 0.2627 -2.0721 -0.7325 1.6022 2.4829 2.6968 3.089 3.5077 1.2788 2.5359 3.9015 4.1106 -1.1422 -2.5719 -2.0424 -3.7638 -0.1183 -0.5148 -3.2041 -3.8275 -3.1495 -4.3648 -3.3731 -3.0282 -1.0451 -0.7244 -1.5583 -1.1939 0.6668 0.7679 0.7207 -3.4702 -2.847 1.7486 -0.4703 2.9548 2.249 3.6768 4.3731 2.3892 2.5675 3.5162 4.7434 -3.1024 2.2233 -0.1126 0.9236 0.4067 -0.92 -1.8584 -0.9656 1.9308 -0.3192 1.2982 -0.1565 1.1805 0.0917 0.1105 0.1362 -0.1771 -1.5451 0.1476 -0.1463 -1.8938 -0.1235 -0.4173 -0.406 -0.9307 0.1142 0.0521 1.1286 0.9894 -1.9116 0.1838 2.0688 2 2.584 2.5508 -1.0631 -0.6758 0.7284 2.1077 -1.145 0.5051 -0.9039 0.2989 -0.6388 1.0788 -0.1631 0.6148 -2.3216 -1.5775 0.3518 -1.9079 -2.9051 -0.1473 -0.6335 -0.2053 -0.6171 1.221 -1.0124 0.9422 2.858 1.181 -0.6032 0.1916 2.7339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F717B600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.0004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18262247715329848284 1100329 8 18122907530122659217 11582403 64 17055265572862549497 12156800 1 16986889925670384224 12422481 6 17679828696102811592 12788726 201 18198640843103290620 13383668 262 16082497872231461091 13583140 156 17626959912316002085 13615921 28 18270104705231306165 14068700 675 18336831888635992814 14955137 171 18194983863356107675 150020 26 17899157162524640051 15297060 5 17265530249566809049 15351339 4 18408601452743563025 17138139 8 18337404759642127420 18336668 15 18115872906135419205 20737093 15 17397242955985065829 23559900 14 18050293870663452181 45266715 3 17979611736012542543 463206 1 18267031565577950593 469060 322 16374690599978072422 513532 50 18130785715603086394 5265222 85 17684097151141160996 550186 83 16226593208451152356 5776283 40 17760666045540441788 6669772 16 17912078666271239689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.33 10.05 5.64 2.13 9.65 2.83 0.7 -4.89 1.97 -2.99 -3.23 -1.55 0.89 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1360.333 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 3 11 54 67 12 49 46 47 41 20 2 25 4 15 45 55 16 1 42 32 22 66 14 40 37 65 27 9 44 61 6 48 57 18 43 50 60 35 28 24 62 59 36 30 8 34 51 58 5 29 38 64 56 52 7 23 68 19 13 33 63 17 26 53 31 39 10 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.38 10 0.3 11 0.37 12 0.37 13 0.57 14 0.06 16 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.37 22 0.08 23 -0.15 24 -0.15 25 0.41 26 0.09 27 0.12 28 -0.15 29 -0.15 3 -0.36 30 0.65 31 0.28 32 -0.15 33 -0.15 4 -0.66 5 -0.84 50 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.82 60 0.15 64 0.15 7 -0.66 8 -0.55 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 1 8 donor 3 6 7 25 cation 4 14 15 17 18 hydrophobe 6 16 19 20 22 23 24 rings 6 26 27 28 29 32 33 rings 6 4 5 9 10 11 12 rings 6 7 8 25 26 27 30 rings 33 0 0 0 0 0 0 0 1 6