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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 4.129 -6.1753 -5.5439 -4.4007 -3.6038 -4.9525 -5.5831 0.262 -0.1252 4.712 2.8945 3.5425 5.1447 5.5816 2.2959 1.9251 1.6866 3.8196 0.4474 2.079 4.2148 3.5898 2.5621 1.0996 3.1373 -0.6578 3.919 -2.093 -0.5278 -2.6211 -2.8903 -3.9465 -4.2156 4.6172 -4.7438 -5.0677 -4.5116 1.8955 2.0406 2.0247 0.5942 4.2798 4.2707 -0.1448 1.6117 1.691 5.3065 3.9025 3.8407 3.2146 2.7661 0.8875 0.8464 2.2164 3.7636 -0.0768 -1.0631 -0.9222 0.5225 -1.9935 -2.4862 -5.7771 3.7051 -2.3098 -1.617 -3.1555 3.4755 3.3055 2.6138 -1.46 -1.4661 -0.199 -1.4572 -1.3685 -1.0746 -0.4861 0.8344 -0.3857 2.115 0.9648 -0.7697 3.349 2.1968 3.4673 -2.1886 -2.6071 -2.3594 -0.5655 -1.5976 -0.2546 -1.1716 1.0066 -1.2282 1.2941 -0.9405 -0.6466 0.3205 -1.9819 2.6426 0.7029 -0.0809 2.2488 2.0665 0.1065 1.049 0.1357 3.2982 4.2417 2.2923 2.0627 4.3244 -3.0594 -1.5335 -3.0844 -3.3279 -2.7545 -3.2079 0.3668 -2.1257 -0.5014 -1.385 1.7595 -2.216 0.5447 -0.6903 -0.058 -2.0137 -0.9871 1.6162 -0.0808 1.8756 -2.1632 0.178 3.9548 -0.985 2.3599 0.8122 1.8392 -1.5419 -0.6822 -0.9562 -1.6684 -0.9259 -1.7673 -2.4811 -1.9196 -2.2124 -2.2669 0.1363 1.137 1.1471 0.7847 2.5299 1.0606 0.1829 0.7348 -0.143 2.8184 0.133 -0.7867 1.0291 -2.5574 0.3644 0.0797 -0.924 -2.1682 -0.6723 -1.0835 -2.758 -1.2641 -2.4725 -3.5237 -2.5525 -2.3459 -3.0683 -3.229 -1.4809 0.5767 -0.1643 1.1454 2.5969 3.3005 2.7549 1.5306 -0.0226 -0.1212 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454FFA000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.4934 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 14834699513320932370 11331351 85 17755014195196470978 11578080 2 17417808384055868931 12422481 6 18267294349057331660 12633046 712 15695784045952473687 12633257 1 18114186285020362188 12788726 201 18269000945880965115 13583140 156 17605285179389210830 14190465 44 18342455912229783257 14739800 52 18267862977010597408 15082195 135 18201166476967350309 17980427 23 18410568466377055552 18681886 176 18200607989917635140 20764821 26 17968095261833855381 21033648 29 17988629758659118650 2132832 1 18336256916557504261 21421861 104 17749117651939048876 22393880 68 17987259822457001509 23559900 14 17915756274899885367 24771293 8 18408039616262869648 25223398 141 17846504733410168382 345986 75 16734381591842474424 4058900 60 17171262882132362676 5895379 119 18196947582079647896 6086070 43 17749935692341412389 77296 10 17532086283892436963 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 672.99 13.6 4.26 3.04 11.62 4.27 -1.48 1.16 -3.27 -0.47 1.3 -3.43 -0.96 -5.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1443.55 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 374.6 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 212 219 214 244 138 254 139 66 174 55 147 21 241 220 192 96 170 135 262 285 87 240 64 187 282 46 230 286 140 118 68 34 67 274 132 112 81 16 163 269 243 291 104 24 186 155 125 143 181 129 261 9 51 182 215 20 26 166 106 164 224 160 190 56 249 98 133 94 148 189 114 78 264 229 103 123 110 70 288 122 233 195 144 124 268 158 149 280 223 263 200 232 258 259 115 84 175 85 8 210 91 40 150 10 273 108 79 267 131 211 228 257 100 58 89 279 290 25 179 234 208 95 121 153 167 165 271 92 225 97 47 209 205 277 86 113 41 50 69 245 145 183 157 283 196 276 217 237 63 74 266 199 29 117 146 120 88 202 169 35 213 28 204 191 19 216 222 12 161 247 72 239 289 128 142 7 4 242 48 256 238 127 207 203 73 284 27 44 38 275 49 172 99 231 102 197 221 281 107 248 30 201 176 252 59 60 206 141 287 18 188 250 45 53 36 77 265 62 3 42 168 218 226 93 198 184 111 137 32 22 253 80 227 6 235 54 171 31 23 173 119 61 260 272 126 52 76 5 255 162 43 71 246 109 194 82 37 65 177 116 39 134 180 33 136 159 15 57 251 2 270 278 75 17 105 156 13 151 152 193 185 130 83 90 178 11 101 236 14 154 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.34 10 -0.57 11 -0.81 12 -0.66 13 -0.21 14 -0.21 16 0.27 19 0.56 2 -0.34 22 0.34 23 0.27 24 0.28 25 0.33 26 0.42 27 0.6 28 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.14 34 0.99 35 -0.15 36 1.16 37 1.16 4 -0.34 5 -0.34 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.56 9 -0.56 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 acceptor 1 11 cation 1 12 donor 1 14 donor 1 8 acceptor 1 9 acceptor 5 12 13 14 27 34 rings 6 15 17 18 20 21 22 rings 6 28 30 31 32 33 35 rings 6 8 11 16 19 23 24 rings 37 3 0 3 0 0 0 0 1 1