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1 2 1 2 1 1 1 1 22 3 21 24 25 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 -1.7839 -1.9876 -2.4252 4.65 -3.6868 5.3512 1.5157 -3.7051 4.7689 4.197 2.951 3.9715 2.6548 1.6731 5.0886 6.5577 0.2625 4.552 7.7845 6.2673 -0.9154 -2.2474 7.5646 -3.4528 -2.1791 -2.6513 -3.8699 -2.0305 -2.2663 -3.8269 -1.9691 -2.2049 -4.134 -2.0564 -5.4609 -3.0984 -5.7523 -3.3896 -4.7165 3.9116 4.7599 3.0249 2.7449 2.6988 2.5268 0.8365 1.6918 4.2558 4.9086 6.479 6.7978 0.1337 0.3144 8.0018 8.6617 6.0696 6.3795 -0.7481 -0.969 8.4099 7.5188 -3.3121 -4.369 4.7499 5.0124 -4.0235 -4.7681 -2.8155 -1.7568 -1.9654 -2.3809 -2.2741 -6.2754 -2.0611 -6.7854 -2.5832 -4.9432 -5.2804 -7.2112 -0.9033 -0.2152 1.54 1.1785 -0.5342 0.774 2.0607 0.6482 1.4826 -0.8201 -1.3656 0.8491 1.1903 0.4003 -1.1026 0.7677 0.9722 1.7878 -0.5907 -1.1923 1.0502 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ncbi.nlm.nih.gov 2012.05.21 0420AA5000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.4221 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18409166636248841393 10675989 125 17768254513685276048 11059845 2 18336531752068527400 11062273 23 18261114136185173011 11136131 41 17974565802385690353 11763715 3 17615154481843714247 12788726 201 18265321975732570699 12988421 55 18189041011239073885 14068700 675 17756134940531115966 14950920 106 16950579790913982024 15200665 1 18337680814365128411 15439362 3 18197779899713477798 15513586 35 17315374745070224668 16114785 44 18342176661808566323 16990350 14 17834117441990779204 18393751 57 18335996276984403665 18470217 77 18126268981538372858 19053607 189 17900836954415902293 19304671 126 17273135674528779976 21033648 29 18339086977572343393 21133410 221 17558239241706578856 3383291 50 18410855478083913409 3418910 222 17834675277297462816 376196 1 18058730170090745591 4058900 60 17976562532502382301 4144715 1 18339922731833306320 44249763 50 17774989198826461412 4616759 239 18199731683423906488 508706 21 18200865270827011768 5219985 13 18267590113406080037 6058803 2 17751936941217816172 6371380 46 18124043321360452782 6376802 90 18342740719715889654 6695519 79 18054535555332916577 6700243 42 17622771821149681510 9555976 147 18263627598501864474 9849439 229 18268983185916675377 9896288 288 18334583447191769659 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 768.81 16.44 9.84 2.15 34.07 10.29 -0.24 -20.83 -4.88 -23.16 -3.02 2.09 0.66 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1627.418 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 429.1 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 228 143 210 248 139 142 214 153 23 26 204 229 261 62 157 249 138 239 172 241 120 17 53 199 151 125 168 144 152 237 183 77 251 149 102 22 82 161 216 263 99 254 162 178 227 191 170 136 104 95 18 238 213 169 262 72 150 122 200 50 196 137 154 270 116 175 103 221 230 159 268 76 189 16 28 242 231 173 265 30 209 25 13 133 131 105 141 132 68 81 269 185 201 256 121 267 83 223 264 266 234 69 167 205 112 198 114 163 94 174 106 253 186 246 84 80 19 109 244 182 224 86 177 243 33 219 233 38 180 171 222 194 107 155 65 4 96 27 232 164 15 247 47 193 129 48 8 211 165 148 73 181 140 271 39 135 74 7 108 124 78 250 11 71 245 145 32 203 226 49 220 176 54 235 240 20 100 113 63 146 117 34 119 40 57 166 195 51 202 192 127 10 184 257 70 91 236 3 97 147 179 255 218 110 14 93 98 31 90 43 115 259 92 160 5 59 134 56 197 75 208 123 24 111 225 252 87 126 89 79 61 58 258 156 60 260 101 66 206 37 36 64 158 118 190 44 207 2 29 187 35 46 6 128 21 45 188 88 41 67 215 9 217 52 42 212 12 85 130 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.18 10 0.33 13 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.57 2 -0.18 22 0.42 24 0.3 25 -0.14 26 0.28 27 0.3 28 -0.15 29 -0.15 3 -0.56 30 0.54 31 0.18 32 -0.15 33 0.09 34 0.18 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 5 -0.57 6 -0.81 64 0.37 65 0.37 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.66 9 -0.8 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 donor 6 25 28 29 31 32 34 rings 6 3 8 22 24 26 27 rings 6 33 35 36 37 38 39 rings 6 6 15 16 19 20 23 rings 6 7 10 11 12 13 14 rings 39 1 0 1 0 0 0 0 1 2