69909160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 10 13 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 11 11 11 5 11 10 19 10 6 7 10 6 8 12 9 13 9 14 15 16 17 18 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.4826 -3.2705 -2.6234 -0.9722 1.4174 0.1193 -0.7655 1.6239 0.5324 -2.3255 3.7815 -0.0268 -1.586 2.6042 0.6928 4.5086 3.9583 3.9579 -4.1793 1.1531 -0.4994 1.6796 -0.0519 0.306 0.8168 -1.4315 -1.0736 -1.9422 0.4805 0.5627 1.8943 -2.1436 -1.5379 -3.0166 1.3814 -0.0215 -0.0215 -0.13 0 0.0001 0 0 -0.0003 -0.0002 0.0002 -0.0001 -0.0001 0.0001 0.0003 -0.0003 0.0003 0 -0.0001 0.0005 -0.9092 0.9099 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042ABAA800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.8123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 17275091826167687313 13380535 76 18410291432370512498 14325111 11 18410573972340525696 14390081 3 18412825772201755185 15775835 57 18343305851180062889 16945 1 18338517555060404807 193761 8 17690279309675474944 19973954 147 18267023847616339865 20871998 184 18055080014518990182 21028194 46 18412266159527502744 21040471 1 18410856585578547810 23235685 24 18410568509268667264 23402539 116 18270107028233100269 23402655 69 18197483057718172717 23463225 33 18333726893226000682 23552423 10 18265615373189607719 23559900 14 18272658983113249996 2748010 2 18337957783456551319 305870 269 18260824843766018802 5084963 1 18202285835406794593 528862 383 18188199910534507378 528886 8 18410851075188118306 53812653 166 18343580771994423648 7364860 26 18198624324390246022 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 208.77 4.83 1.71 0.59 0.9 0.46 0 -1.88 0 -0.11 0 0.03 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 436.268 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 119 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 5 6 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 10 0.63 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 19 0.5 2 -0.65 3 -0.57 4 0.09 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 4 5 6 7 8 9 rings 11 0 0 0 0 0 0 1 1 1