76720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 6 7 10 14 11 15 10 11 8 10 9 11 9 12 13 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.0001 -3.4132 3.4131 -2.6179 2.618 -1.0896 1.0896 -0.7077 0.7076 -2.375 2.375 -1.3598 1.3596 -4.2834 4.2834 0.5851 -0.5154 -0.5155 1.614 1.6139 -0.2268 -0.2268 -1.5482 -1.5482 0.3839 0.3839 -2.4103 -2.4102 -0.0622 -0.0624 0.0006 -0.002 -0.0001 0.0005 -0.0005 0.0009 0.0001 0.0007 0.0001 0.0003 -0.0006 0.0006 -0.0004 -0.0028 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00012BB000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.2245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.72 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13380535 76 18410572889935401283 14325111 11 18410856563940070592 14390081 3 18411981355914272857 16945 1 18410575084663351750 20653085 51 18341061756279062024 21028194 46 18410858767263542224 21040471 1 18410573993831290370 23402655 69 18125142859174673021 23552423 10 18266740173621895263 2748010 2 18267026235533760494 29004967 10 9007052470070650294 5084963 1 18273495675788348641 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 197.03 4.86 1.56 0.57 0 0.01 0 1.32 0 0 0 0 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 417.611 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 110.9 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 15 1 -0.28 10 0.81 11 0.81 12 0.15 13 0.15 14 0.5 15 0.5 2 -0.65 3 -0.65 4 -0.57 5 -0.57 6 0.05 7 0.05 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 4 10 anion 3 3 5 11 anion 5 1 6 7 8 9 rings 11 0 0 0 0 0 0 0 1 1