11105390 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 6 9 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.0176 0.769 -2.1524 1.0425 -0.9014 -0.1475 1.0639 2.381 -2.0728 -1.2614 -0.7756 0.436 1.8668 1.1903 0.1275 3.1922 2.3548 2.6192 -2.8895 0.2001 -0.695 1.1409 0.2609 -0.7929 -1.6184 1.6542 -0.0695 -0.0804 -1.3824 -2.0683 -2.4068 1.7478 2.4257 1.866 -0.0712 -1.0661 0.6416 -0.7249 -1.0048 1.0307 0.1129 -0.0022 -0.5678 0.4424 0.6118 -0.6553 0.0322 -1.4157 1.2163 -0.0454 1.351 -0.1549 1.1377 0.08 -1.1105 -1.4533 0.3998 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A9746E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.4429 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 9759579062875184655 16945 1 18342459261306767422 20096714 4 18412539933580294433 20653085 51 17988380241937854184 21040471 1 18260544562695160278 24536 1 18055896930262212142 29004967 10 17918003801532087190 5084963 1 17967530220167543447 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 2012.01.18 334.035 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 1 6 2 4 5 3 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