7298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 2 16 3 4 7 5 8 9 6 10 11 6 12 13 14 15 1 1 1 1 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 -1.8388 -0.8632 0.0019 0.0878 1.1592 1.453 -1.3967 0.3853 -0.5307 -0.2459 0.1606 2.026 0.8482 1.9869 2.0759 -2.354 0.003 -0.0941 1.1624 -1.2596 0.8204 -0.632 -0.2227 1.3364 2.0572 -1.853 -1.9315 1.4683 0.9111 -1.1455 -0.6865 -0.8217 -0.5711 0.4622 0.4834 0.1744 -0.4433 -0.1056 1.4094 1.4957 0.1481 -0.684 1.0365 -0.2847 -1.4908 -0.9107 0.7954 -0.5631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001C8200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.718 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 16714656 1 16178496863301026510 20096714 4 18334862769861771948 21015797 1 9222075111492624896 21040471 1 18265051516697244232 29004967 10 18336834108363847587 5943 1 11793612502681704896 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 1.75 1.3 0.76 0.25 0.02 0 0.05 -0.35 -0.22 0.11 0.08 -0.06 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 225.635 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 74.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 16 0.4 2 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 5 2 3 4 5 6 rings 6 0 0 0 0 0 0 0 1 1