33607 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 8 8 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 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 9 22 9 4 5 6 7 5 8 13 9 14 15 16 17 18 19 20 10 21 11 12 23 24 25 26 27 28 1 1 2 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 4 3 8 5 13 2 1 5 3 9 4 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 -3.4627 -2.4169 -0.5036 0.1079 -1.1119 0.2592 -1.2755 1.3802 -2.3781 2.63 3.8311 2.9403 0.0022 -0.9981 0.643 1.1032 -0.3876 -0.6329 -1.6765 -2.1129 1.278 -4.3013 4.4529 4.4343 3.555 3.5136 3.535 2.0427 -0.2029 -1.5866 1.0201 -0.2989 -0.2462 1.9014 1.772 -0.6952 -0.7563 -0.41 -0.8928 0.3954 -0.6619 -0.4362 1.3776 2.3743 2.7027 2.5093 1.1253 2.3096 -1.2999 -0.5464 -1.5322 -0.0423 -1.4728 1.2885 -0.1998 0.728 0.6296 -0.8597 0.0646 -0.2637 0.5922 0.9959 -0.9681 0.3695 0.0357 -0.0435 0.721 -1.2734 -1.2815 1.6561 1.8782 0.4821 1.3717 -1.4624 -1.756 -0.5104 1.2695 0.2543 0.0859 1.0551 1.6079 -1.0041 -1.9741 -1.8026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000834700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.0076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17989201555796497050 11132069 177 18273214200954309538 12138202 97 18120076300249176245 12932764 1 18411699876790203546 13024252 1 16950853500747225953 13214271 11 16558740230968873618 14128692 85 18199191861268044965 15375462 189 18408887347357996947 161256 15 18267013028393527537 16945 1 18202287991633383881 18186145 218 14996279227769626782 19837323 101 17485929636034993288 20653085 51 14490192695748379359 21061003 4 17846210055756223840 228727 97 18262540159594510380 23552423 10 18050288368888875789 23557571 272 18202568346035184304 25610 137 17749967650924061828 2748010 2 17904481053681874979 369184 2 17022913315278016560 5084963 1 18187086109787530952 59915604 170 16805892912762822964 8030462 33 17531544108980045846 81228 2 18199765647324065472 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 5.29 1.64 1.08 2.29 0.65 -0.11 -2.11 -0.02 -0.65 -0.04 0.23 0.24 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 468.823 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 -0.28 11 0.14 12 0.14 13 0.1 14 0.1 2 -0.57 21 0.15 22 0.5 3 -0.19 4 -0.06 5 -0.1 6 0.09 7 0.09 8 -0.19 9 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 3 10 11 12 hydrophobe 3 3 6 7 hydrophobe 12 2 2 0 0 0 0 0 1 1