88211 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 4 12 5 13 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -2.6937 2.4517 0.0575 -1.1642 1.3487 0.0527 0.0499 -1.1641 -1.1671 1.411 1.4162 -2.4922 3.259 0.3807 0.3998 0.3128 -0.5976 -0.4957 0.9772 0.9687 -1.234 -1.2474 -1.1311 -1.1248 0.9807 -0.1422 0.0003 0.0039 -0.0043 0.0034 -0.0034 0.8696 -0.8846 0.894 -0.8776 0.8858 -0.8967 -1.182 0.0043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001589300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.9515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9295290538382110531 14390081 3 18272929440306531529 16714656 1 18410011026935220925 20096714 4 18410293644072506385 29004967 10 15574715776703621569 5460574 1 9223231845101567171 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 100.88 3.84 0.81 0.62 0.36 0.04 0 -0.64 0 0.06 0 0.09 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 160.262 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 72.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 9 7 5 6 8 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.41 12 0.18 13 0.4 2 -0.68 4 0.23 5 0.28 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 2 1 2 acceptor 1 2 donor 5 0 0 0 0 0 0 0 1 1