20755 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 27 28 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 9 22 9 4 5 6 7 5 8 13 9 14 15 16 17 18 19 20 10 21 11 12 23 24 25 26 27 28 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 3 5 8 13 1 1 5 3 9 4 14 2 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 27 28 1.9389 2.0874 0.6969 -0.0498 1.411 0.9064 0.5307 -0.9791 1.8437 -2.2766 -3.092 -3.0176 -0.3424 2.0665 1.0779 0.0315 1.777 -0.193 0.1545 1.4768 -0.5865 2.2252 -3.4776 -3.9406 -2.5103 -3.8695 -3.3937 -2.3931 -2.0453 -1.0735 1.311 0.4333 0.2172 2.7269 1.1462 -0.5849 -1.0029 -0.4269 -1.5748 0.8739 0.8375 0.5182 2.8198 3.337 3.1548 1.8811 0.1728 1.3416 -1.5936 -2.868 -1.3387 -1.7726 -2.4991 0.758 1.1912 1.6825 -0.8361 1.2205 0.0585 -0.8868 -0.6801 -0.3619 1.5326 -0.3613 0.0251 -0.0365 0.4904 -0.1645 -1.8509 -1.4927 -1.4403 -0.1128 0.1468 1.9064 1.8597 2.0501 -0.2564 -0.385 1.4877 -0.1726 0.5704 -0.8425 0.8137 -0.5553 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000511300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.5261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18262799545353872973 10922049 32 17685784914078994172 12423570 1 13018065854770114492 12932764 1 17916590993720580903 14128692 85 18260841362241881342 14648413 74 18335421304968991461 14817 1 15228582751832827112 16945 1 18339929340869992629 17841504 4 18408604794507713067 17990270 104 18410578404831437679 19973954 147 18410295856550655445 20511035 2 18202558484547868141 20645477 70 18265894842860125343 20653091 64 18411143575208851225 20711983 138 18055918679892729238 20711985 344 17834678197304732158 20871998 22 18339645538221733830 21524375 3 17618223248572074381 23552423 10 18263648527418346989 2748010 2 18341326682725727878 305870 269 18123178271570090536 5084963 1 17626957726172470733 528862 383 18266453402628326526 7364860 26 18339647866004207589 74978 22 18335420166986956021 81228 2 17908422459338607592 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 3.9 2.27 1.1 3.76 0.5 -0.32 -1.27 -0.29 -1.13 0.13 -0.4 0.03 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 470.881 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 141.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 -0.28 11 0.14 12 0.14 13 0.1 14 0.1 2 -0.57 21 0.15 22 0.5 3 -0.19 4 -0.06 5 -0.1 6 0.09 7 0.09 8 -0.19 9 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 3 10 11 12 hydrophobe 3 3 6 7 hydrophobe 12 2 2 0 0 0 0 0 1 1