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PubChem ncbi.nlm.nih.gov 2010.04.19 02B2EEB900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.2968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 18339934786904465330 11136131 41 18336829689861677418 14117953 113 18334575771657514716 14118638 360 18130791122492074272 15219648 73 15841558448799095022 15264996 44 17702952426990679182 15351339 4 18411131399446105451 15890870 6 18410291436897861306 19841028 212 18338791217935248827 21133410 38 18200610089719235115 249057 3 17967528013177287117 6523845 18 13901906696094141428 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 938.29 28.67 6.67 2.13 40.72 9.32 -0.47 -5.77 -12.66 -8.99 -1.94 -0.05 -2.02 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1946.452 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 542.6 Conformer RMSD 7 2010.04.19 1.4 Diverse Conformer ID List 6 2012.02.08 1 35 106 118 126 102 125 96 80 13 134 40 120 63 110 66 48 84 114 51 21 108 42 65 95 83 24 113 123 99 89 39 92 94 135 79 47 12 86 44 64 107 82 117 46 15 28 75 52 112 69 124 127 29 132 74 14 133 121 43 130 41 90 56 72 36 115 122 59 97 98 62 103 131 91 50 70 26 67 129 78 81 71 68 31 109 30 54 104 19 101 111 116 76 18 60 34 45 88 119 27 57 58 20 17 53 87 93 61 128 7 6 55 9 11 32 38 37 4 23 85 10 73 25 8 77 105 100 16 22 33 49 2 3 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.38 10 0.27 100 0.15 101 0.45 102 0.45 11 0.3 12 0.27 13 0.3 15 0.3 16 0.27 19 0.3 2 -0.38 20 0.3 22 0.5 25 0.14 29 0.3 3 -0.53 31 0.3 32 0.5 33 -0.14 34 0.14 37 -0.14 38 -0.15 39 -0.15 4 -0.53 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.08 45 -0.15 46 -0.15 47 0.08 5 -0.81 6 -0.66 7 -0.66 8 -0.66 9 -0.73 92 0.37 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 98 0.15 99 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 9 donor 3 26 35 36 hydrophobe 5 5 10 14 16 17 rings 5 6 7 13 15 22 rings 5 8 9 29 31 32 rings 6 18 23 24 27 28 30 rings 6 33 38 39 40 41 44 rings 6 37 42 43 45 46 47 rings 47 4 3 1 0 0 0 0 1 8