7871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 15 9 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 8 5 6 7 9 10 11 12 13 14 15 16 17 18 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.1838 1.0452 -0.2911 2.2598 -1.4205 -1.5272 -2.6649 1.415 -1.3068 -2.5263 -0.8289 -1.3258 -3.5578 -2.5523 -2.8207 2.4201 0.7022 1.3024 0.0676 -1.4941 0.6007 0.5542 0.1633 -1.3507 0.8557 0.6033 0.4562 -1.6914 -1.8422 -1.7064 0.5646 1.9435 0.6155 0.337 0.1253 1.6879 0.0739 0.1906 0.4781 1.0027 -0.2568 -0.157 0.2779 -1.6094 -1.3052 -0.4502 -0.8407 0.8589 -0.2835 0.216 1.3355 -1.9485 -2.2858 -1.6891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001EBF00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.2383 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 12932741 1 17561094621673438757 14390081 3 17989200447726778209 18185500 45 18334856134195380431 21040471 1 18411986832092364879 23211744 41 17416112009180748018 23235687 12 17530683229645106903 23552423 10 18260270728692408331 24536 1 17894353297522696635 29004967 10 16298375830124536088 5084963 1 18116442431678567425 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 149.47 3.28 1.26 1.09 0.89 0.49 -0.27 -0.7 0.34 0.28 -0.08 -0.7 -0.26 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 257.183 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 9 3 10 7 8 1 6 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 1.3 2 -0.33 3 -0.55 4 -0.7 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 1 3 5 6 7 hydrophobe 8 1 0 1 0 0 0 0 1 1