999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 18 10 4 5 6 10 11 12 7 13 8 14 9 15 9 16 17 1 1 2 1 2 1 1 1 1 1 1 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 16 17 18 3.5314 1.961 -0.1699 1.2511 -0.8312 -0.8375 -2.1602 -2.1665 -2.8278 2.2494 1.4421 1.4443 -0.3217 -0.3329 -2.6751 -2.6863 -3.8624 4.1773 0.0473 -0.0884 0.0141 0.0238 1.217 -1.1978 1.208 -1.207 -0.004 -0.013 -0.8398 0.9248 2.168 -2.142 2.1445 -2.1506 -0.0111 0.023 0.2492 -1.3846 0.4888 0.9422 0.2412 0.3128 -0.1823 -0.1109 -0.3584 -0.1981 1.5906 1.537 0.3727 0.5004 -0.3756 -0.2485 -0.6885 -0.4888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003E700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.8681 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18341052912920462875 12897270 3 18412826893156402078 13024252 1 17530966895276665139 15310529 11 15626223489870712097 15775835 57 17895193264160932332 16945 1 18410004442855760297 20201158 50 17775566433566179062 20653085 51 16153425056150609591 21040471 1 18266166237215672201 21293036 1 18409439302558740813 23402539 116 18342161255001019164 23552423 10 18116147951345679713 2748010 2 17977088378317515195 29004967 10 16558750122056971106 369184 2 18411699880789706851 5084963 1 17167857582133643259 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 4.5 1.22 0.9 2.41 0.01 -0.12 0.02 -0.66 -0.88 0.04 0.38 -0.01 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 400.324 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 111 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 7 6 5 3 8 4 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 0.66 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.5 2 -0.57 3 -0.14 4 0.2 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 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 4 1 1 acceptor 1 2 acceptor 3 1 2 10 anion 6 3 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 1