7767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 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 5 6 6 6 7 7 8 8 7 20 8 21 4 5 6 7 9 10 8 11 12 13 14 15 16 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.0327 -3.2865 -0.0092 0.8389 -1.3886 0.5047 2.2504 -1.9424 0.8594 0.5005 -1.4695 -2.0253 -0.2022 0.6691 1.4321 2.2586 2.7584 -1.9313 -1.4235 3.0495 -3.6238 -1.2672 -0.8721 0.7584 -0.3149 0.5835 2.0622 -0.1974 -0.7525 -0.3281 -1.3065 0.6552 1.3811 2.8558 2.1208 2.3221 -0.2657 0.7243 -0.8269 -1.613 -1.1811 -1.7226 -0.1976 -0.1504 0.2809 -0.2363 -0.1725 -0.1371 0.3163 0.2967 -1.3343 0.0768 -1.2656 0.2319 0.1347 -1.2193 0.382 1.409 0.022 1.3892 -0.1289 -1.1661 0.1792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E5700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.9468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18341317938467660288 14128692 85 18335990830226939316 14390081 3 8646773291758329587 20653085 51 7925622349741998190 23552423 10 18187370870198055558 23552449 1 18193835947119798996 23552449 11 18340769363664406793 29004967 10 18412543227741128312 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 4.2 1.61 0.64 0.68 0.83 -0.01 -2.6 0.11 -0.41 0.08 -0.02 0.01 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 262.124 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 27 33 21 11 30 16 17 1 29 24 34 14 8 26 4 9 7 18 19 28 12 31 5 3 6 32 10 20 22 15 25 23 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.68 2 -0.68 20 0.4 21 0.4 3 -0.81 4 0.27 5 0.27 6 0.27 7 0.28 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 8 0 0 0 0 0 0 0 1 1