65533 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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 4 8 9 10 14 15 11 24 15 12 25 13 26 16 27 28 29 12 13 17 14 18 15 19 16 20 21 22 23 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 1 1 1 1 11 3 12 13 17 1 1 12 5 11 14 18 1 1 13 6 15 11 19 2 1 14 2 12 16 20 1 1 15 2 13 4 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 2.7882 -0.1695 -2.8658 1.2424 -3.1046 -0.114 -0.4336 2.7094 3.326 3.5852 -1.7614 -2.2645 -0.6824 -1.096 0.4067 -1.566 -1.3895 -2.8748 -1.1527 -0.5605 1.0426 -2.0678 -2.2469 -3.4782 -3.9048 0.3488 0.1646 3.5381 4.2817 0.105 -0.7745 2.1498 0.541 -0.4916 2.8574 -3.4225 -1.4721 0.1222 0.9359 1.2604 -0.1728 1.5876 -1.1643 0.5143 -2.5758 1.4241 -0.2343 1.6669 -1.2119 0.7278 -2.6069 -2.9684 2.0148 0.0559 2.7813 -3.0589 -1.9542 -0.0215 0.2424 -0.9687 0.1397 0.4084 1.2434 -0.4097 -0.3596 -0.1064 1.7674 -0.7201 0.3209 0.1366 -0.7093 0.0514 -0.7472 -0.2893 1.3399 -0.7737 -1.6972 1.009 -1.614 -1.2621 0.4714 0.8823 1.1753 0.4423 -1.0346 -0.314 1.9351 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FFFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.104 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12382932 28 18339073895380969578 12553582 1 18192993957167098494 13380535 76 18119246156459946861 15001771 113 17976821213718342623 15076042 46 18263362499544401716 15375462 189 17897167038030472154 15669948 3 18335701688960309132 16945 1 18340485680942624229 20510252 161 18272378550668912729 20871998 184 18336272271033822021 22112679 90 17837792370980675439 2334 1 18410859828273464791 23388829 49 17478320298184429910 23402539 116 18271512178903985895 23419403 2 16982326115207668373 23552423 10 17614568467884349013 23598294 1 18335141990186556104 257057 1 17764294442380158791 2748010 2 18266756679286384319 598444 67 18198069066691460622 81228 2 18268695276762353007 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 280.3 4.83 2.98 1.01 3.59 1.19 -0.27 -0.4 -1.47 -1.73 0.61 0.37 -0.03 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 546.575 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 4 5 9 3 2 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 2 -0.56 24 0.4 25 0.4 26 0.4 27 0.4 28 0.5 29 0.5 3 -0.68 4 -0.55 5 -0.68 6 -0.68 7 -0.68 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 11 12 13 14 15 rings 16 5 5 0 0 0 0 0 1 1