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60 61 4.5553 2.5095 3.407 3.9774 2.4829 2.6061 -3.5306 -6.4311 5.9269 4.7688 2.1216 4.1161 4.2175 2.0252 -3.7398 -6.1903 -2.9935 -2.0124 -4.1964 -3.8183 -3.4409 -0.6182 -2.3278 -4.2086 -5.7084 0.3275 -0.2753 1.959 -1.7095 -1.5686 0.4271 1.616 1.0132 3.3356 -0.3321 -0.1912 1.9001 -2.4784 -1.9409 -2.3867 -3.7484 -4.3057 -4.2102 -3.7328 -4.7643 -4.8972 -3.9021 0.0719 -0.9938 -2.2884 -2.0391 2.3434 1.269 0.1372 0.3881 -5.5829 -7.1842 6.747 5.3805 4.678 2.3247 2.7921 -4.3757 0.716 1.1094 -2.0225 -2.5518 2.1894 -0.1838 1.9355 3.7866 -5.3088 -4.2386 3.4754 -4.8801 0.3587 -0.6453 2.4656 3.5736 -0.5711 -2.0186 1.6819 3.0716 -2.2172 3.032 -0.4257 3.0213 2.6569 2.142 -2.0544 -2.5629 -2.5831 2.5566 2.1921 1.6421 -2.2373 -2.746 -2.7756 1.7773 4.3219 4.1312 -0.281 -2.3336 -2.6968 0.0534 3.7291 2.2317 3.5635 3.3391 2.7 -1.7903 -2.6906 2.5238 1.8759 -2.1099 -3.0164 -0.8665 -0.5927 2.3632 4.5474 -5.0049 -6.2676 0.8111 -0.6209 1.2318 -0.8316 -1.1385 0.9691 1.0715 -0.2034 0.8373 -0.4461 0.6416 -0.4948 2.1032 -1.9481 -0.3364 2.0338 -1.2794 -0.8497 0.6695 0.3354 -0.0445 -0.5657 0.2039 -2.0172 0.7603 -1.5898 0.7212 -0.0401 -1.0358 1.3218 -0.0397 -1.3271 0.9841 0.2404 -1.1577 1.2001 -0.1695 -1.9631 -1.6512 0.0188 1.6285 -0.5978 1.1049 -1.3054 -1.3805 -2.3084 -2.9238 -2.5972 1.5341 -1.9166 2.2931 -2.1338 1.9918 -2.1295 2.0788 2.8163 2.2304 1.1638 -0.3507 -0.738 0.603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03919ED700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.1523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.199 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 16959006186030302021 10939801 23 17972881646656545264 1100329 8 17834401116238015629 11513181 2 18272079449183382095 12156800 1 11317386765404117813 12422481 6 18191840419593755664 12522641 33 18116412784327355149 13122387 1 18337108947816591301 13402501 40 18338801225039814337 14114211 80 18125178266014116017 14647877 51 18266456512543487870 15264996 44 18272095950716849638 15274700 242 17680681999500971712 15297060 5 18127139782084612072 15320294 125 17897141719720774576 15444296 8 15792555474696408175 15968369 26 18192413192116595324 16110190 28 17974571600233538697 16112460 7 18125735714252575729 20764821 26 18190459359901146557 21344244 246 18339350977487358255 22113638 7 17688867961598864031 229767 44 18121774191290073632 238918 7 18341046419457256700 4403749 210 18193533775060400584 5171179 24 18267023856190541287 5265222 85 18192720166061486764 5385378 56 18341907311218350251 9961470 85 18194398892968754801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.13 11.11 7.74 1.62 4.95 6.07 -0.04 -4.74 3.4 -7.82 -1.85 0.27 -0.35 3.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1412.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 86 143 13 60 9 196 299 164 12 286 151 83 183 85 192 107 160 184 131 252 128 15 2 139 260 294 275 36 212 248 255 269 259 245 188 172 222 7 121 208 20 34 73 182 65 177 234 28 297 278 282 153 203 215 11 291 292 217 25 71 80 89 246 244 190 96 3 92 6 263 10 220 171 27 132 101 124 49 270 170 122 161 202 198 19 98 39 44 173 180 241 5 229 90 46 146 271 22 47 64 155 136 81 156 273 82 91 189 17 43 105 126 37 95 119 78 30 287 129 149 110 127 175 167 253 29 111 254 277 26 51 266 232 265 150 4 74 284 235 144 135 102 88 169 257 216 200 301 181 54 258 251 116 236 250 210 148 194 97 199 289 67 159 18 140 23 8 162 165 176 106 219 142 238 295 55 45 243 61 185 197 218 205 137 123 268 118 267 240 69 193 209 227 283 233 58 115 93 57 224 296 276 42 114 38 133 109 104 211 228 76 293 68 147 48 264 230 103 31 256 32 163 154 16 35 225 72 272 53 221 239 237 33 79 56 145 14 117 75 223 24 66 281 280 204 158 174 206 279 21 99 285 41 63 52 134 262 201 290 94 242 84 152 108 87 100 274 249 191 288 59 62 120 168 113 300 195 50 186 298 157 247 112 138 166 130 231 77 207 40 125 187 179 214 213 70 141 226 178 261 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 51 1 1.24 10 -0.77 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 -0.73 16 -0.8 17 0.06 18 0.14 19 0.36 2 1.24 20 0.14 21 0.57 22 -0.14 23 -0.14 25 0.57 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 0.82 35 -0.15 36 -0.15 37 0.82 4 -0.34 44 0.37 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.37 58 0.5 59 0.5 6 -0.34 60 0.5 61 0.5 7 -0.57 8 -0.57 9 -0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 donor 1 24 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 9 10 13 anion 4 2 11 12 14 anion 6 22 26 27 28 32 33 rings 6 23 29 30 31 35 36 rings 37 2 0 2 0 0 0 0 1 6