259712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 4 5 4 6 9 7 8 6 9 10 11 12 13 14 15 16 17 18 19 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 9 6 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.0177 0.7693 -2.1524 1.0424 -0.9013 -0.1473 2.3812 1.0628 -2.0724 -1.2616 0.4359 -0.7754 3.1924 2.619 2.3556 1.8658 0.1263 1.1886 -2.8888 0.1999 -0.6955 1.1409 0.261 -0.7929 -1.6186 -0.0685 1.6542 -0.0805 -1.3823 -2.407 -2.0686 -0.0699 0.643 -1.065 1.7481 1.8652 2.4259 -0.725 1.0048 -1.0304 -0.1126 0.0021 0.5679 -0.4421 0.6552 -0.6122 -0.0326 1.4157 0.046 -1.216 -0.0803 1.453 1.1106 -1.3512 -1.1383 0.1544 -0.4011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003F68000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.4436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.423 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 8186123192949321310 16945 1 18334856138400696378 18185500 45 17186439582135864014 21040471 1 18272655683275112914 24536 1 17915487023294246394 29004967 10 18338242565494795818 5084963 1 18343022237130271379 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 167.61 2.65 1.48 0.93 0.16 0.18 0.01 0.55 -0.32 0.07 0.33 -0.18 -0.1 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 334.068 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 100.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 5 4 1 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.56 19 0.06 2 -0.56 3 -0.57 4 0.56 5 0.34 6 0.28 9 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 4 7 8 hydrophobe 5 1 2 4 5 6 rings 9 1 1 0 0 0 0 0 1 2