7819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 4 7 7 4 5 6 10 11 12 13 14 15 16 17 18 8 9 19 20 21 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -0.144 -1.5742 2.27 0.9809 2.4374 3.4795 -1.3621 -2.3982 -3.6893 2.2104 0.8948 0.9939 3.3634 2.4766 1.6085 4.4022 3.3859 3.5844 -2.0956 -4.4496 -4.0232 0.2693 -1.4262 0.1847 -0.5735 1.414 -0.7379 -0.289 0.7273 0.4313 0.5402 -1.4534 -0.9083 1.9464 1.1317 2.1168 -0.2105 -1.6009 -1.1116 1.7098 1.178 -0.5417 -0.215 0.4333 -0.3315 -0.0027 0.5641 -0.1981 0.0433 -0.234 -0.0593 -1.3681 -0.6519 1.042 0.3219 1.6217 0.4311 -0.4622 -0.8659 0.8262 -0.5785 -0.2628 0.2841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E8B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.6591 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 13110956513809877239 12932741 1 18342183301247380430 12932764 1 14562807802432392414 14325111 11 18410855485903240343 14390081 3 18412541024523288017 19973954 147 18338801229213546760 20201158 50 18272091561033100686 20645464 45 18410860949381378159 3248919 1 17823131388240862414 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 173.48 6.19 1.21 0.68 0.96 0.08 -0.01 0.59 0.24 -0.38 -0.19 -0.08 0.03 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 320.341 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 110.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 13 12 10 2 5 9 6 8 3 7 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.43 19 0.15 2 -0.57 20 0.15 21 0.15 4 0.28 7 0.71 8 -0.14 9 -0.3 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 3 1 2 acceptor 1 9 hydrophobe 3 3 5 6 hydrophobe 9 0 0 0 0 0 0 0 1 1