7730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 9 9 9 8 3 9 4 5 6 10 7 11 8 12 8 13 14 15 16 1 1 1 2 1 1 1 2 1 2 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 3.5895 -2.3935 -1.0456 -0.5212 -0.1883 0.8603 1.1933 1.7176 -3.212 -1.1292 -0.591 1.2538 1.8474 -3.067 -4.2544 -3.067 0.3567 -0.4757 -0.2879 1.0047 -1.3882 1.1969 -1.196 0.0965 0.693 1.903 -2.3975 2.2103 -2.0641 1.2857 0.3576 1.286 -0.0003 -0.0001 -0.0001 0 0 0.0002 0.0002 0.0002 0 -0.0001 0 0.0001 0.0001 0.9095 -0.0001 -0.9095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E3200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.5659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18333450936876122364 11062470 55 18410011035272064752 14325111 11 18410575110649244960 15310529 11 16588011408059206504 16945 1 18410573993825801252 193761 8 17690280409076203012 21040471 1 18338517567934607779 23235685 24 18410288120908145988 23402655 69 18268695131662055797 23552423 10 18118125771027504578 2748010 2 18121779430859816460 29004967 10 18260554406881424761 5084963 1 18272370935570142153 528886 8 18411414016340614947 53812653 166 18342452651563199656 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 185.29 4.75 1.37 0.62 0.4 0.18 0 -1.07 0 0.01 0 0.08 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 366.015 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 115 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.11 10 0.15 11 0.15 12 0.15 13 0.15 2 -0.36 3 0.08 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.11 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 hydrophobe 1 2 acceptor 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 1