8768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 10 5 15 7 16 10 6 8 10 6 7 11 9 9 12 13 14 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.1556 2.8244 -3.4929 -1.1617 1.1832 -0.1571 1.5191 -0.8259 0.5145 -2.5593 -0.4097 -1.5918 0.7623 -2.7622 3.0208 2.8655 -1.7301 0.9666 0.2101 -0.1944 -0.776 -1.1621 0.5778 1.1595 1.5456 -0.597 -2.2199 1.9307 2.6037 -1.6815 -1.285 1.9384 0.0002 -0.0001 0.0007 -0.0006 0.0001 -0.0003 0.0004 -0.0004 0.0001 -0.0002 -0.0003 -0.0005 0.0001 -0.0005 0.0005 -0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000224000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.3318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.301 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 8104693688050254116 14325111 11 18410856585794682721 161256 15 18338800013858783604 16945 1 18338516446974634213 193761 8 17978228262184387744 20645477 70 18411412887529646479 20871998 22 18127416635660797798 21040471 1 18050568735510822880 23235685 24 18336540633264472320 23402655 69 18340753876803784685 23552333 60 18342740697670873336 23552423 10 18189057512213079270 241688 4 18120094987657266160 2748010 2 18265891367550626596 29004967 10 18334017224045461137 5084963 1 18200872859759488242 528886 8 18339637948845365993 63268167 104 18412829088127400601 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 188.19 3.9 1.6 0.59 1.87 0.07 0 0.09 0 -0.75 0 0.02 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 397.038 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 105.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.53 10 0.42 11 0.15 12 0.15 13 0.15 14 0.06 15 0.45 16 0.45 2 -0.53 3 -0.57 4 0.09 5 0.08 6 -0.15 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 donor 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 12