572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 15 8 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 6 7 7 8 8 8 8 9 9 10 10 11 2 3 4 9 18 19 7 21 11 10 11 9 10 12 13 14 15 16 17 20 1 1 2 1 1 1 1 1 2 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 17 18 19 20 21 2.4652 2.5822 2.8562 3.1887 -2.0902 -3.071 -2.2025 0.009 0.678 -1.4889 -2.9268 0.4897 0.194 0.253 0.4931 -1.6606 -1.9045 3.471 3.7975 -3.3966 -2.7918 0.1742 -1.176 1.3405 0.1834 -1.6018 1.6964 -0.4397 -0.7104 0.3797 -0.4966 0.6503 -0.757 -1.682 0.4049 1.3587 0.4198 -1.3284 -1.5321 1.4662 0.495 -2.1466 0.0495 0.9183 1.0882 -1.2515 0.8898 -0.1188 0.1114 -0.943 -0.1132 -1.1346 0.5037 -1.9273 -0.4695 0.8961 -0.5692 -1.71 -1.7149 1.1311 1.3337 1.4887 0.4942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000023C00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -21.6933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.408 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 124424 183 18201156555492545836 12897270 3 11167938048306300529 12932764 1 18201441410492629742 14325111 11 17704070719897600740 14390081 3 17988923366464505989 17834069 15 18261392183281381589 20281407 28 12324252654486807533 20653085 51 17489872626608166565 20715346 28 18060144283577155476 22485316 2 13551478085530995281 3248919 1 17895466016196071926 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 195.9 5.81 1.39 1.15 0.71 0.27 -0.01 1.64 0.57 -0.49 0.23 0.3 -0.27 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 350.788 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 126.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 28 27 21 4 29 10 26 34 11 14 9 6 17 2 8 1 5 22 15 12 16 23 24 31 20 25 30 32 13 19 7 33 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 1.24 10 0.3 11 0.57 18 0.5 19 0.5 2 -0.77 20 0.06 21 0.4 3 -0.77 4 -0.7 5 -0.44 6 -0.57 7 -0.32 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 1 2 3 4 anion 11 0 0 0 0 0 0 0 1 1