69362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 4 17 8 18 8 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 1 2 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 14 15 16 17 18 -1.154 2.252 1.7725 -1.0868 0.1517 -2.3489 -1.0447 1.4582 0.122 0.1787 -3.2502 -2.3721 -2.4138 -0.2056 -1.9502 -0.9602 -1.1911 3.0959 1.3791 -1.0412 1.179 -0.0322 -0.3379 -0.4453 -0.7351 0.0334 0.2134 -1.4042 -0.1709 -1.5237 0.0755 -0.3781 -0.515 -1.8209 1.8151 -0.7867 -0.2256 -0.0529 -0.1164 -0.0114 0.8438 0.753 -1.3703 0.1797 1.7922 1.1012 0.1928 0.941 1.7154 -1.9773 -1.9475 -1.2596 0.6429 -0.4834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010EF200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15310529 11 18410863152688954086 16714656 1 17988928898408659501 18185500 45 17914601993801359406 20096714 4 18188767249691122032 21040471 1 16200165269698727251 24536 1 18115009870864119360 29004967 10 18261678193659076569 5084963 1 18201999893727542571 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.03 2.91 1.13 1.03 0.48 0.17 -0.11 -0.24 0.34 0.17 -0.24 -0.41 -0.2 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 274.338 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 7 5 9 6 4 8 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.68 17 0.4 18 0.5 2 -0.65 3 -0.57 4 0.28 5 0.06 8 0.66 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 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 8 anion 3 4 6 7 hydrophobe 8 0 0 0 0 0 0 0 1 1