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ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436EBD900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.2617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18265026138764031032 11315621 136 18341327916231239423 11763715 3 17202228264310702288 12166972 35 18342739619829611777 12623949 98 17131001866841012238 12788726 201 17823421492424127776 13540713 4 17606132920492674801 13782708 43 17771915939594549334 13862211 1 18341894056480152923 14068700 675 18343022172880231705 15183329 4 14923940129133581999 15439362 3 18118404179461337388 15849732 13 18202560678859295303 167882 2 18191314972868046388 1813 80 18410860923690845056 18222031 100 18409729543104818866 18681886 176 18341607127269120179 20028762 73 18060136552953378727 20554085 129 17841709918037141976 20612939 158 18336828697390915073 21267235 1 17917994966410163803 21344244 246 18265336281825138909 21709351 56 18410007716090650013 23402539 116 18337394816787406466 23559900 14 18338514252773672433 24771293 8 18342460339945439552 25019877 29 17203608164552246438 3004659 81 18411973681699245707 3380486 145 17974307425089749513 4340502 62 13830131689413324550 46194498 28 18334568084225302229 469060 322 18193010222709487048 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 504.39 17.02 3.86 1.32 20.37 7.3 0.08 -14.22 4.61 -4.07 2.03 0.13 0.15 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1022.806 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 293.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 32 75 72 218 130 226 47 205 63 175 51 159 10 25 70 23 81 36 66 187 113 210 38 87 211 221 198 162 56 154 30 144 96 149 165 151 132 124 172 155 150 6 60 223 161 134 126 171 199 200 173 99 33 137 117 105 219 202 224 185 28 77 160 74 222 108 207 142 139 129 54 138 46 89 190 26 228 31 48 128 40 76 193 44 148 168 135 103 183 147 214 195 116 45 43 20 178 181 79 41 158 201 220 50 119 86 110 217 115 62 57 146 109 156 3 145 84 73 166 157 133 42 59 4 184 95 120 35 153 208 85 18 102 227 34 83 125 100 170 14 52 49 196 37 179 9 15 136 177 13 141 94 104 12 143 191 24 16 186 140 118 80 21 167 163 206 2 225 112 209 131 98 169 17 92 122 174 67 215 11 212 39 216 5 127 22 68 58 197 164 106 82 97 90 71 180 123 8 27 203 114 69 204 188 64 88 192 111 19 194 61 65 182 107 78 55 29 176 189 152 53 91 213 7 101 93 121 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.18 11 0.36 13 0.57 14 0.57 16 0.12 17 0.06 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 0.57 26 0.06 3 -0.57 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.66 6 -0.48 7 -0.73 8 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 16 20 21 22 23 24 rings 6 5 6 8 9 11 13 rings 26 1 0 1 0 0 0 0 1 4