94176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 5 14 6 15 7 16 8 6 7 9 8 10 11 12 13 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 1 6 7 9 1 1 6 2 8 5 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.6659 1.5267 -2.9289 2.3598 -0.711 0.7135 -1.6466 1.3523 -1.1234 0.7064 -1.314 -1.7546 0.8761 -0.0645 2.3822 -2.8117 -0.7362 -1.4036 0.3581 0.9778 -0.518 -0.2936 0.6501 0.9654 -1.4389 -0.2078 1.579 0.8138 1.9145 -1.4836 -1.2934 0.2086 -1.2277 0.3465 -0.0674 -0.5566 0.1849 0.6963 0.4801 0.144 0.614 1.7886 0.0086 1.556 0.4418 -1.3879 0.7956 -1.0212 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00016FE000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.0234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 14923952262262997993 137420 1 13373503784543197418 14390081 3 18411138073445675641 16714656 1 17775290507787460945 20096714 4 18410575119102081648 21040471 1 18341608256507746234 24536 1 18189034512573525658 29004967 10 18043245747731112090 5084963 1 18198898124302129217 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 3.14 1.19 0.88 1.09 0.12 -0.13 -0.91 -0.22 -0.51 0 0.01 0.1 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 260.87 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 88.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 3 4 5 7 2 6 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 13 0.06 14 0.4 15 0.4 16 0.4 2 -0.68 3 -0.68 4 -0.57 5 0.28 6 0.34 7 0.28 8 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 8 2 2 0 0 0 0 0 1 4