56620823 1 2 3 4 5 6 7 8 9 8 8 8 6 6 1 1 1 1 6 2 1 1 2 2 3 4 4 4 4 8 5 9 5 5 6 7 1 1 1 1 2 1 1 1 4 1 6 5 7 2 1 2 5 10 1 2 3 4 5 6 7 8 9 -1.8876 1.595 0.5453 -0.752 0.4993 -0.7705 -0.7777 -2.6715 2.4274 -0.0893 0.7195 -1.3018 0.7524 -0.0808 1.3885 1.3566 0.4859 0.2005 0.0093 0.0073 -0.0031 -0.0115 -0.0021 0.8778 -0.9225 0.002 0.0133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 035FF71700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.02.08 1.2117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 25.434 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9221497915037892999 20096714 4 18412826910347028600 21015797 1 8862643708031881288 5943 1 14247569366258591166 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.02.08 85.29 1.86 1.07 0.55 0.49 0.2 0 -0.2 0.01 -0.24 0 0.01 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 151.968 Shape Volume 7 1.8.1 OEShape openeye.com 2012.02.08 55.5 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 2 -0.65 3 -0.57 4 0.34 5 0.66 8 0.4 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 1 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 3 acceptor 3 2 3 5 anion 5 1 1 0 0 0 0 1 1 1