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MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.199 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18262222401488268975 10677351 14 18272939362599039284 10835480 77 18413671297050119320 11991303 11 18334856079294450045 12373685 5 18335406964273481778 12758862 11 18343017791961303929 13150687 139 18266176137769475845 13782708 43 18343030999865900850 13811026 1 18342739641668178304 14340393 91 18058153090301308669 150020 25 18272093794933345244 15064986 266 18412544323707180567 15131766 46 14492766738716373031 15361156 5 18335995228558637724 1577012 14 18113614600016175112 16992610 120 18187934936653602957 19301676 85 18269839705495577863 23576562 1 18335977671128620701 25269216 80 17895770602560711706 4073 2 18408606980878182136 44802255 64 18333733486507325649 44880568 143 18262801886438733676 4625314 4 18342176674630392124 4874694 18 18343295947465558792 5265222 85 18410289178340668781 57527295 17 18337655500065386019 6086070 43 17561075929843989249 6698420 124 18199197192061691873 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 819.9 28.24 5.42 1.95 30.62 1.65 -0.27 -16.42 11.72 -12.54 0.8 -1.14 1.43 3.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1748.186 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 462 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 20 27 22 28 10 13 14 5 6 21 4 23 29 7 12 9 18 17 24 11 3 19 8 26 25 16 2 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.08 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.15 26 -0.24 27 0.71 28 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.32 34 0.08 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 0.66 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.65 76 0.5 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 39 anion 5 11 26 28 29 30 rings 5 2 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 25 31 32 35 rings 6 28 29 34 36 37 38 rings 42 0 0 0 0 0 0 0 1 3