11062957 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 8 8 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 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 4 13 13 5 6 7 8 5 9 12 11 10 14 15 17 18 19 20 21 22 10 16 23 13 24 25 26 27 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 4 1 5 9 12 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 -1.8553 -3.3072 1.5169 -0.4932 0.0222 2.0826 2.2506 1.8203 0.2669 1.4305 -0.9787 -0.5638 -2.1918 1.9709 3.1611 -0.138 1.775 3.2958 2.2711 2.9 1.4587 1.3638 1.9296 -0.937 0.4181 -1.1744 -1.0476 0.7867 -0.9777 -0.7391 0.9089 -0.49 0.1812 -0.4072 -2.2151 1.8646 1.5377 -1.3412 1.4258 -0.5346 -0.3142 0.3236 2.8622 -0.9052 -0.7369 0.6672 -2.379 -2.8844 -2.5269 2.2717 -2.3993 1.6624 2.3359 0.6959 -0.1361 -0.4155 0.1022 0.3117 0.1798 -1.0243 1.4196 -0.2219 -0.5651 -1.1504 -0.05 1.7536 -0.2036 -1.9984 -0.8789 -0.7118 2.2723 1.3841 1.6233 -0.3217 0.5676 -1.1686 -1.7768 -0.2428 2.1714 1.8066 2.4137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A8CEAD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.1774 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.445 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12326174 3 17603874407507961482 12423570 1 16550372917142543756 13024252 1 15505785056433298210 13898156 1 18055664791532983585 14128692 85 18411138043311962511 14817 1 9504506667683459472 15001771 113 18341058397598883602 16945 1 18336271248625779903 18185500 45 18408612443691421550 20820808 20 17974294514612619149 22344851 341 17758962910470342064 23419403 2 17541041711568992300 23552423 10 18335425612499403447 23559900 14 16973635154718010454 241688 4 18047756992400210770 2748010 2 18193833747769372607 4369600 1 17986123017548792944 5084963 1 18051696542536171298 528886 8 18044656644340102845 53812654 25 18271513299342044543 68419 9 17984737491185090568 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.8 3.3 2.03 1.26 1.45 0.01 0.47 1.34 -0.38 -0.4 -0.22 -0.44 -0.48 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 545.83 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.8 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 -0.43 10 -0.29 11 -0.14 13 0.71 16 0.15 2 -0.57 23 0.15 24 0.15 3 0.14 4 0.56 5 -0.28 6 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 3 3 7 8 hydrophobe 5 1 4 5 11 13 rings 6 3 4 5 6 9 10 rings 13 1 1 0 0 0 0 0 1 1