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ncbi.nlm.nih.gov 2009.12.11 02A1922B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.1721 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11621639 183 18261399948656190217 13008946 113 18411703150236200550 13560911 23 18042126616550127817 14150022 121 18261673779044717047 14904525 67 18199180866675098376 15350500 55 18411702054186226557 15351334 14 17846498140782562468 19304152 47 18341896354472506479 21033648 29 18189622644859031197 3918712 181 18342175527441925936 57527293 21 17967806124930614058 6523845 18 17345203387799450402 9982175 41 18411703188568905801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.47 27.9 6.24 3.22 27.4 2.43 -1.68 40.08 3.32 -18.93 -0.1 1.41 -1.18 2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1712.086 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 471.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 11 44 64 52 56 42 29 83 77 27 72 24 26 34 67 73 65 82 55 25 57 66 79 51 14 63 10 18 30 32 58 31 80 46 7 71 85 40 38 45 16 36 19 17 62 35 20 74 41 47 13 37 59 69 12 76 60 68 8 70 28 15 50 21 48 53 81 39 23 75 33 2 49 54 84 61 5 78 43 3 22 9 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.81 10 0.27 100 0.15 101 0.15 11 0.37 12 0.27 14 0.27 17 0.55 18 0.37 19 0.37 2 -0.79 3 -0.79 30 0.37 32 0.25 33 0.55 34 0.14 37 -0.14 38 -0.15 39 -0.15 4 -0.79 40 -0.15 41 -0.15 42 -0.15 5 -0.85 6 -0.7 7 -0.85 8 0.37 86 0.4 9 0.37 95 0.4 96 0.4 97 0.15 98 0.15 99 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 18.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 cation 1 29 hydrophobe 1 35 hydrophobe 1 36 hydrophobe 1 5 donor 1 7 donor 4 2 3 5 17 cation 4 4 6 7 33 cation 5 1 10 13 14 16 rings 5 2 3 8 11 17 rings 5 21 24 25 27 28 rings 5 4 6 30 32 33 rings 6 37 38 39 40 41 42 rings 42 5 5 0 0 0 0 0 1 2