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ncbi.nlm.nih.gov 2019.06.18 71.14 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17694513941361813060 11136131 41 17695341869306307905 11399510 152 17986650625319376714 12106331 60 18270697418785797838 12539747 167 18336262324232891185 13782708 43 18115588304613175167 14400156 188 18120944072880901403 15131766 46 11671771668692996022 15324884 4 16915678985946540772 15950262 2 12247410011277570990 16990366 60 18266181828105920507 16993427 108 18410002269661097290 19301679 30 18340486772154753944 19841028 212 17967526871000927138 2026 5 17458619034080162506 23569943 247 17314494956154596754 23576562 1 9294415349155956898 25025965 108 16300892518843701042 4169191 19 12175629485627711283 44426701 291 17458921438637612035 9961470 85 17767690451440775078 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 790.25 23.36 9.05 2.49 33.71 7.94 0.23 -41.35 13.17 -20.24 7.55 1.64 -0.26 -3.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1692.187 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 442.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 99 37 146 132 94 86 153 134 19 158 156 139 170 82 58 122 166 124 28 69 100 48 107 149 112 10 119 102 123 49 161 26 165 66 141 118 21 51 104 78 143 140 128 101 52 71 117 16 74 105 54 30 152 155 27 135 116 73 150 98 87 92 40 168 64 151 24 137 96 125 89 145 75 103 31 47 163 160 81 57 32 129 67 130 93 167 12 157 90 22 142 136 91 56 95 79 39 29 63 84 42 34 80 50 59 169 60 41 162 53 127 25 126 44 111 113 164 46 121 97 88 133 138 106 77 144 17 20 36 131 109 120 72 76 13 65 45 159 62 2 11 83 154 115 35 108 55 9 5 23 148 114 110 85 147 18 6 7 61 38 15 70 33 8 68 14 3 43 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.12 10 -0.51 11 0.31 12 -0.71 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 20 0.26 23 0.22 24 0.22 25 0.78 26 0.54 27 0.09 29 -0.15 3 -0.66 30 0.35 31 -0.15 32 -0.15 33 -0.15 34 0.44 35 0.11 36 -0.15 37 0.14 38 0.04 39 -0.15 4 -0.21 40 -0.15 41 0.16 5 -0.57 52 0.37 6 -0.57 64 0.4 65 0.15 66 0.15 67 0.15 7 -0.02 70 0.15 71 0.15 72 0.15 8 -0.81 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 13 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 3 19 21 22 hydrophobe 4 10 20 23 24 rings 5 11 12 28 29 30 rings 5 2 38 39 40 41 rings 5 7 13 35 36 37 rings 6 27 28 29 31 32 33 rings 6 8 14 15 16 17 18 rings 41 0 0 0 0 0 0 0 1 2