12673 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 15 8 7 6 6 1 1 1 1 1 1 1 2 3 3 5 5 6 6 6 7 7 7 3 3 4 5 6 7 8 9 10 11 12 13 1 1 2 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 1.6228 1.5674 0.5843 0.8184 -0.996 -1.8159 -1.781 -2.0118 -2.7709 -1.3037 -1.2708 -2.756 -1.9375 1.4839 -1.6025 0.0167 0.1198 0.0067 1.1775 -1.202 1.238 1.1583 2.0959 -2.0883 -1.1639 -1.3416 -0.7557 -0.5328 0.1581 1.6426 -0.3679 -0.0432 -0.101 1.0326 -0.5794 -0.3459 -0.4888 -0.5993 0.9738 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000318100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.3737 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 14534040923184994416 16714656 1 17763189432924861374 20096714 4 18187367614354603365 21040471 1 18269826537125874225 22082395 3 17759813537064581270 23552423 10 18408604755758308847 24536 1 18337655473693597591 29004967 10 18118980095830717746 5084963 1 18127686024804973373 5943 1 11667334198185893320 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 140.8 2.61 1.79 1.05 0.62 0.11 0.46 -0.04 -0.47 -0.45 -0.43 -0.35 -0.06 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 221.291 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.32 2 -0.32 3 1.6 4 -0.7 5 -0.81 6 0.27 7 0.27 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 1 1 4 acceptor 7 0 0 0 0 0 0 0 1 1