10286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 11 4 11 6 4 5 6 7 8 12 10 9 13 9 14 15 11 16 17 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.6603 1.7071 -0.0271 -0.3164 -1.0604 1.3826 -1.6425 -2.386 -2.6765 2.3911 1.9678 -0.8544 -1.878 -3.1949 -3.7102 3.442 2.6389 1.8389 -2.105 -0.4938 0.8727 -1.4334 -0.9257 1.3052 -0.9971 0.3684 0.1515 1.4181 -2.5 2.3659 -1.7222 0.7021 -0.1075 2.2659 0 0.0002 0 0 0 -0.0002 0.0001 -0.0001 0.0001 0.0001 -0.0001 -0.0001 0.0002 -0.0001 0.0001 0.0001 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000282E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.374 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.326 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12390067178330920139 12524768 44 18340772524681338903 12897270 3 18338236075820206597 16945 1 18410574019637880997 17990270 104 18410573963740113098 18185500 45 18411699889374431534 193761 8 18194683661825905700 19973954 147 18410858737357020217 20201158 50 18409444795405323715 21040471 1 17834114521623267424 21501502 16 18410573985373036203 23402655 69 18340752760001628381 23463225 33 18334569153545330536 23552423 10 18335142007150030423 241688 4 18049725113845018696 2748010 2 18266457603116898141 5084963 1 17986400103142565888 528886 8 18267017434892440040 63268167 104 18410858720161463401 66348 1 18411139112653291527 7364860 26 18272088275604606722 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 3.54 1.97 0.6 0.52 0.2 0 -0.03 0 -0.47 0 0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 471.44 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 115.2 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 17 1 -0.16 10 -0.14 11 -0.07 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 3 0.09 4 0.08 5 -0.15 6 0.47 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 6 1 3 4 6 10 11 rings 6 3 4 5 7 8 9 rings 11 0 0 0 0 0 0 0 1 1