7499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 2 3 7 9 4 10 11 5 12 13 6 14 15 6 16 17 8 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 3 7 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.612 0.1449 0.1388 1.5675 1.6216 2.2617 -2.0186 -3.1041 -0.6341 0.1939 -0.3866 -0.2523 -0.0375 2.1527 1.5403 2.1905 3.3347 -2.1588 -4.0959 -3.0264 -0.0057 -1.225 1.2931 -1.2962 1.1949 0.0319 0.0356 -0.0285 -0.0949 -1.1735 -2.1528 2.1099 1.5773 -2.0029 -1.6891 2.1201 0.0366 0.1202 0.0051 -0.115 0.1536 -0.3912 -0.1952 0.1728 0.0138 0.1944 -0.3632 0.4151 1.2499 -1.4877 -0.1457 0.4244 -1.2407 -0.4267 1.1961 0.0203 0.3616 -1.4383 -0.0224 1.4931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D4B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18186516631214801001 14325111 11 18339924917396549393 18185500 45 18342448279159755166 21040471 1 18195526119660840740 23235685 24 18410853308592373488 23552333 60 18342740689149549528 23552423 10 18043817489413918718 2748010 2 18051120407196480356 29004967 10 18333450928228074689 5084963 1 18343018882681574969 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 164.64 3.66 1.4 0.69 2.33 0.02 0 0 0.5 -0.67 -0.08 0.08 0.02 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 319.467 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 0.14 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 3 0.14 4 0.14 5 -0.29 6 -0.29 7 -0.29 8 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 8 hydrophobe 6 1 2 3 4 5 6 rings 8 1 0 1 0 0 0 0 1 1