10328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 4 5 14 3 4 10 11 5 6 12 13 7 8 15 9 16 9 17 18 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.5608 -1.6336 -0.2355 -2.4535 -0.2615 0.9551 0.916 2.1465 2.1273 -1.8284 -1.8475 -3.3307 -2.806 -1.7871 0.9684 0.9083 3.0985 3.065 -1.1831 1.2309 0.712 -0.0544 -0.6849 1.4162 -1.4114 0.6893 -0.7145 1.6329 1.9912 -0.0993 -0.0826 -2.1318 2.5004 -2.4962 1.2131 -1.2638 0.0822 0.0932 0.011 -0.1512 0.0025 -0.006 0.0111 -0.0273 -0.0155 1.0929 -0.663 0.5021 -1.1897 -0.1816 0.0057 0.0344 -0.0417 -0.0195 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000285800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.0873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.388 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18410855494514293589 16945 1 18410575088963333961 18185500 45 18338516331068455082 21040471 1 18266458891823410084 23402655 69 18268131077838820405 23552423 10 18333453144494593814 241688 4 18121501245854460832 2748010 2 17762338419514916700 29004967 10 18335144189009156696 5084963 1 18272090512849882520 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 180.23 3.07 1.58 0.61 0.38 0.03 0 0 0.07 -0.14 -0.03 -0.01 0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 389.376 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 100.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.87 14 0.4 15 0.15 16 0.15 17 0.15 18 0.15 2 0.14 3 -0.14 4 0.37 5 0.1 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 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 5 1 2 3 4 5 rings 6 3 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1