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openeye.com 2012.11.26 111.7671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462385 53 15430029976637533289 11007060 377 18041267782938374965 13540713 5 18042980954729724077 13782708 43 16660906813648250882 14118638 360 18337667611704115110 14394314 77 18335137604962020084 15131766 46 15360553000893516181 19301679 30 18338244876910790543 23522609 53 18042145274353214660 4073 2 18260830419129291834 4938544 92 18342462564727422825 5028188 123 18338808905369963132 5104073 3 18333729113771474914 6086070 43 17346586500116784721 6691757 9 18343306959988877425 6698420 124 18198635324302722761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.19 26.85 5.48 1.91 28.88 1.84 0.23 -16.88 -9.75 -11.59 -0.86 -1.77 1.45 -2.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1722.78 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 452 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 32 108 5 81 58 67 93 34 50 26 79 111 69 57 98 23 96 47 100 44 73 61 29 87 46 77 53 104 20 27 85 102 52 42 48 66 109 92 101 86 62 106 82 68 8 60 94 6 43 74 51 72 63 64 95 31 19 40 22 115 38 33 54 41 30 114 105 89 4 103 90 91 110 56 39 49 78 84 76 112 14 83 24 12 107 113 25 55 13 75 99 65 45 7 97 16 80 28 59 88 11 37 71 17 36 70 18 10 15 21 9 35 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 0.05 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 0.08 24 -0.24 25 -0.15 26 -0.15 28 0.71 29 -0.15 3 -0.36 30 -0.14 31 0.32 32 0.08 33 -0.15 34 -0.15 35 0.18 36 -0.15 37 -0.15 38 0.14 39 0.66 4 -0.57 40 0.28 41 0.28 5 -0.36 57 0.37 58 0.15 59 0.15 6 -0.65 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 75 0.5 8 -0.57 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 39 anion 5 10 24 25 27 29 rings 5 2 8 19 20 21 rings 6 11 12 13 14 15 16 rings 6 22 23 26 32 33 35 rings 6 25 27 30 34 36 37 rings 41 0 0 0 0 0 0 0 1 3