7381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 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 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 10 25 12 26 4 5 6 7 8 9 13 14 15 16 17 18 19 20 21 10 22 11 23 12 12 24 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 25 26 2.3843 3.4547 -2.1404 -0.6154 -2.7491 -2.7487 -2.5792 0.1849 -0.1241 1.5683 1.2593 2.1055 -3.8323 -2.5908 -2.311 -2.5909 -3.8318 -2.31 -3.6735 -2.2278 -2.2269 -0.1839 -0.7626 1.6646 3.3072 3.642 -1.91 0.6554 -0.0797 0.1173 0.5754 0.5762 -1.5617 -0.9975 1.3986 -0.8191 1.577 0.4681 0.4114 1.659 0.1568 1.6598 0.4119 0.1584 -1.6427 -2.0946 -2.0941 -2.0155 2.2753 2.5854 -1.6016 1.6099 0.0009 -0.0001 0.0001 -0.0005 -1.2586 1.2586 0.0007 -0.0008 0.0001 -0.0006 0.0004 -0.0001 -1.3039 -1.2841 -2.1726 1.2833 1.3045 2.1726 0.0011 -0.8907 0.8921 -0.0008 0.0004 0.0008 0.0014 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CD500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.2886 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 12138202 97 17677591151733623719 12423570 1 9759291214304150265 124424 183 17531508928444118120 12524768 44 18341054003905576599 12897270 3 18410851087851597549 12932764 1 17967254161149984643 14144814 61 18341896281393979259 14325111 11 18338797917814659104 15219456 202 18187363194933261669 15775835 57 18408889555076285501 16945 1 18410855468844969764 17844478 74 17749685033950404089 200 152 18058721541833594655 20201158 50 18335415785571752799 20645477 70 18338228267934127295 23402655 69 18267284492481940941 23552423 10 18335143119546540575 2748010 2 18409166580234872934 29004967 10 18333454243906040368 3248919 1 17989202612253093127 369184 2 18408604743031350555 5084963 1 18191021407647542041 528886 8 18412541020138507185 63268167 104 18411416202563436113 8030462 33 17917705812221435505 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 4.77 1.68 0.88 0.41 0.36 0 0.24 0 0.44 0 -0.77 -0.18 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 488.382 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.2 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 14 1 -0.53 10 0.08 11 -0.15 12 0.08 2 -0.53 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 0.14 4 -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 4 1 1 donor 1 2 donor 4 3 5 6 7 hydrophobe 6 4 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 10