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4058900 60 18121508104975657304 4144715 1 18041566970254816521 4173938 77 18410862078746735565 44317340 157 18269552913871503417 5219985 9 18341613656120556602 58902169 19 18202279187261793783 6695519 79 17406289092673508994 6697151 62 18335972104195928842 9658208 31 16805605918742263387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.01 18.04 5.06 1.5 25.13 4.91 -0.14 -4.48 3.42 -12.8 1.14 3.36 0.11 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1342.788 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 96 103 94 97 69 64 52 65 111 76 51 108 63 73 91 107 40 105 32 49 29 36 55 68 27 77 106 86 112 42 88 13 12 81 95 78 82 17 31 46 70 41 79 58 83 20 24 43 23 100 92 38 33 53 66 109 7 39 72 21 104 10 75 62 25 45 8 50 98 47 99 11 84 71 16 19 30 6 59 26 34 67 85 110 35 28 60 74 101 90 5 22 57 54 93 44 4 102 89 80 48 37 3 15 56 61 87 9 18 14 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.36 10 -0.2 11 0.59 12 0.37 13 0.37 14 0.41 15 0.27 16 0.27 18 0.31 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 -0.14 23 0.08 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 4 -0.84 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.62 8 -0.07 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 14 cation 3 6 7 11 cation 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 4 5 12 13 15 16 rings 6 6 7 11 14 17 18 rings 32 0 0 0 0 0 0 0 1 1