440878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 9 9 9 5 16 7 8 17 8 6 7 8 10 11 12 9 13 14 15 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 5 1 6 7 8 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.0946 2.1534 -1.31 -2.1768 -0.0263 -0.0432 1.2831 -1.2796 1.4941 0.7953 0.016 -0.9601 2.4497 1.5157 0.6959 0.5679 -2.1223 0.4197 0.3354 -0.3262 -0.6737 0.455 1.9219 -0.2373 -0.2358 -1.659 2.4737 2.0319 2.4169 -2.0298 -1.6969 -2.2977 1.0363 -0.7747 1.7041 -0.7551 -1.5936 0.4711 0.2836 -0.1392 -0.0968 -0.2388 0.3648 0.3015 -1.2275 0.2018 -0.017 1.4563 -0.0205 2.0601 -1.912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BA2E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.9995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.516 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11477742208194429592 137420 1 11159567264104197801 18185500 45 18343300374906927966 20653091 64 17700964694275907619 24536 1 18042674018811633910 29004967 10 18335424594480988352 5943 1 11282657616619531089 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 161.74 2.29 1.5 1.17 0.25 0.38 0.07 -0.81 -0.37 0.18 0.06 -0.26 0 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 312.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 98.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 11 15 3 16 8 10 13 5 6 12 9 4 1 14 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.68 16 0.4 17 0.5 2 -0.57 3 -0.65 4 -0.57 5 0.4 7 0.45 8 0.66 9 0.06 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 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 8 anion 9 1 1 0 0 0 0 0 1 2