637796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 12 3 9 4 9 4 6 7 6 8 10 13 8 14 15 16 17 11 18 12 19 20 21 22 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 10 5 18 11 19 12 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 1.9518 3.086 1.0855 1.7333 -1.0152 -0.2903 1.0411 -0.3533 3.2173 -2.4682 -3.2478 -4.7403 -0.7528 1.5554 -0.9168 3.7423 3.818 -2.9525 -2.8158 -5.1622 -5.0852 -5.1317 -1.6954 0.427 -0.6457 0.5662 0.4629 -0.7312 1.7596 1.7011 -1.0083 0.4261 -0.6365 -0.6257 -1.7088 2.7122 2.6317 -1.3431 -1.2766 1.3498 -1.5728 -0.8423 -1.3939 0.3402 0.0423 -0.0855 0.0389 -0.0339 0.0879 0.101 -0.0485 0.0135 -0.0374 0.1517 -0.1508 -0.0794 0.1759 -0.1061 0.0018 -0.9394 0.8393 0.4622 -0.4911 -1.0656 0.6194 0.2548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BB6400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.2286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18343304773058823599 11471102 20 18409444817127969749 11543360 7 15719689734953385387 11769659 78 18338794516079169995 11806522 49 18411416254335113119 12032990 46 18411422778105729086 14251717 144 18410572916000188495 14252887 29 18059866055516917639 14325111 11 18411419492577014929 14576447 43 18199457947704410815 14993402 34 18343587360273795591 15477762 27 18410574019811980391 15501101 241 18408040736347513797 15757776 16 18334852814143611987 16945 1 18336555987835859128 18186145 218 17676199183171995871 193761 8 17617942869090988344 20201158 50 18333733528681577675 20645477 70 18411134749605199311 20871998 22 18200038321933826966 21501925 9 18410847759251806808 221490 88 18118972627104415539 23402539 116 18337663127367763870 23402655 69 18410569587738073029 23552423 10 18116441327882430858 2748010 2 18194959647871283572 581208 293 18339356473863549377 7364860 26 18271524324602377032 8809292 202 18115030813462700339 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 6.32 1.62 0.61 5.9 0.36 0 -2.42 0.29 -0.75 0.01 0.05 0.01 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 505.059 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.18 11 -0.29 12 0.14 13 0.15 14 0.15 15 0.15 18 0.15 19 0.15 2 -0.36 3 0.08 4 0.08 5 0.03 6 -0.15 7 -0.15 8 -0.15 9 0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 5 1 2 3 4 9 rings 6 3 4 5 6 7 8 rings 12 0 0 0 1 1 0 0 1 1