7463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 2 3 4 11 5 6 12 13 14 15 16 17 8 18 9 19 8 9 10 20 21 22 23 24 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 23 24 2.1661 0.6826 2.8197 2.8198 0.1127 -0.135 -2.0925 -1.2748 -1.5226 -3.5759 2.4122 2.695 3.8941 2.3808 2.3808 3.8942 2.695 0.7304 0.2924 -1.707 -2.1491 -4.0595 -3.8787 -3.9495 -0.3563 -0.2034 0.2415 0.2407 1.0698 -1.3334 0.0827 1.2129 -1.1904 0.2357 -1.427 1.3286 0.0285 -0.1886 -0.1898 0.0277 1.3278 1.9637 -2.3326 2.21 -2.0785 -0.6 1.1515 0.2754 0.0001 0.0001 1.2604 -1.2605 -0.0001 0.0003 -0.0001 -0.0002 0.0001 0 0.0004 1.3103 1.2732 2.1675 -2.1674 -1.2732 -1.311 -0.0007 0 -0.0022 -0.0016 0.5172 0.5193 -1.028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D2700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.3026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411975896910463681 12932764 1 17917992754438371470 14325111 11 18410856521095931649 14993402 34 18187372033907352893 15310529 11 16588022424434049565 15775835 57 17603876632190277420 16945 1 18410573989673252261 19026448 4 16343703231629295317 19026448 5 16298386859890500977 193761 8 17689999359427783751 20201158 50 17775570823254864166 20645464 45 17917419952130588642 20645476 183 17749682881845014110 20653085 51 16199883773283954411 21040471 1 18338797806076801222 21293036 1 18409737278504423197 23235685 24 18410012122062132645 23402655 69 18123451814823588757 23552423 10 17826236477586227581 2748010 2 18123185972693741941 29004967 10 16415761929289279970 369184 2 18201145603173057674 5084963 1 18262802835261878978 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.8 4.84 1.23 0.93 0.52 0.11 0 -0.46 0 0.37 0 -0.9 -0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 416.506 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 116.8 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 12 1 0.14 10 0.14 18 0.15 19 0.15 2 -0.14 20 0.15 21 0.15 5 -0.15 6 -0.15 7 -0.14 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 1.8.3 OEShape openeye.com 2012.11.26 2 3 1 3 4 hydrophobe 6 2 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 1