54690201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 8 9 9 10 10 11 12 12 14 14 14 6 13 7 14 8 22 13 6 7 8 9 10 12 11 15 11 16 17 13 18 19 20 21 1 1 1 1 1 1 2 2 1 1 1 2 2 2 1 1 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 20 21 22 -1.8987 2.4258 0.1882 -3.8473 0.2318 -0.4907 1.6278 -0.5261 0.1275 2.2621 1.5135 -1.8579 -2.6266 2.8705 -0.461 3.3459 2.0114 -2.4288 3.3047 3.643 2.0448 -0.4398 -1.094 1.0893 2.5097 0.1008 0.0869 -1.1022 -0.0112 1.3419 -2.3531 -1.2589 -2.4276 1.3312 0.0865 1.7005 -3.2597 -1.3242 -3.3917 2.2539 2.6732 1.082 1.8533 3.2525 0.106 -0.3168 -0.3295 0.2071 -0.1281 0.0064 -0.1953 -0.1751 0.0602 -0.1419 -0.0167 -0.0627 0.095 0.8914 0.164 -0.1987 0.024 -0.0896 0.6444 1.3589 1.5939 -0.3393 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342819900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410294730683414567 10980938 120 18410014338360215819 11206711 2 18047761390256857127 11471102 20 18409445861084630061 12382932 28 18337952414699874232 12423570 1 17196313132313756870 12524768 44 18409168775047602519 13140716 1 18409729556027131267 13380535 76 18338793524131745610 13897977 150 18411134757799104969 14251717 144 18410849980325035175 161256 15 18338238146052452574 16945 1 18194399978972247878 17990270 104 18122907521068461783 193761 8 18049724014296662252 20645477 70 18341608162746609119 21501502 16 18193844729937249853 2334 1 18410013255701461654 23463225 33 18335138661418012010 23552423 10 18189624830164071463 23559900 14 16756343039491396278 241688 4 18047476621029602673 2748010 2 18409169904518461039 5255222 1 17903640683290521796 528886 8 18410853308349579115 53812653 166 18270679886686856672 7364860 26 18271243816256863590 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 4.22 2.67 0.67 2.17 0.18 0.04 -0.69 0.53 -1.4 0.07 -0.17 -0.12 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 575.183 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2012.02.08 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.23 10 -0.15 11 -0.15 12 -0.14 13 0.71 14 0.28 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.36 22 0.45 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.08 8 0.05 9 -0.15 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 5 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 8 12 13 rings 6 5 6 7 9 10 11 rings 14 0 0 0 0 0 0 0 1 3