1133 1 2 3 4 5 6 7 8 9 16 8 8 6 6 1 1 1 1 1 1 2 2 3 4 4 4 4 8 5 9 5 5 6 7 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 2.1334 -1.6827 -0.5332 0.6402 -0.5577 0.5596 0.6902 2.9982 -2.4588 0.0756 -0.6429 1.2954 -0.8 0.0719 -1.715 -1.0549 -0.8993 -0.0622 0.218 0.2085 -0.087 -0.292 -0.0474 0.3014 -1.3536 -0.0988 0.3594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000046D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.5194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.281 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 10015593791335324075 16714656 1 18342462594554771606 20096714 4 18124312697176348040 21015797 1 9583217436545194799 21040471 1 17904766578876016772 24536 1 18267010666340460062 29004967 10 18335427914570024387 5460574 1 9079122159042432258 5943 1 14962203867913515985 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 95.01 2.36 1.06 0.63 0.85 0.19 0 -0.12 0.29 -0.17 -0.05 0.09 -0.03 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 160.389 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 65.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.41 2 -0.65 3 -0.57 4 0.29 5 0.66 8 0.18 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 2 acceptor 1 3 acceptor 3 2 3 5 anion 5 0 0 0 0 0 0 0 1 1