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1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 22 8 21 26 56 1 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 78 79 80 5.3236 4.9733 6.158 -1.8612 -4.327 3.9162 -0.4923 -3.9719 -6.5161 -6.2339 2.0712 1.7693 0.7506 2.8826 3.0247 0.7287 -0.2992 4.0662 2.9385 5.007 -1.7192 -2.9302 3.9021 4.9265 6.1144 -3.2199 5.8465 6.9859 -4.4327 -4.6054 -4.4394 -5.6958 6.4697 7.6093 -5.7042 7.3511 -5.7708 -5.1104 -6.8451 -3.4558 -6.1691 -3.8396 -5.176 2.6856 1.3839 0.9337 0.3283 3.3496 2.2597 1.1031 0.5126 -1.2024 0.0082 2.1324 5.7787 -2.8327 3.8478 5.6528 -3.3662 -2.351 -4.2388 5.1713 7.2383 6.2705 8.3023 -6.1175 7.8382 -7.5178 -5.8543 -4.7598 -4.2533 -7.2381 -7.6738 -6.5193 -2.4095 -6.6963 -6.9553 -7.2093 -3.0851 -5.4519 -0.0978 0.8534 -1.2459 2.5054 1.8454 -0.6165 1.2427 1.8335 -1.7734 3.7194 -0.1535 0.9392 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0.281 1.2253 -0.3573 -0.0678 0.4672 1.394 -0.5429 -2.2008 -1.6467 -0.8301 -1.945 -2.0915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015CDA5700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.6012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.395 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 296 17052723532181826470 10622 236 18188197702668779179 11007060 377 18335146401286787787 11991303 11 18189892029576637687 12120059 20 17703213113686456908 12373685 5 18188752994657665585 13560911 43 18265047115042113883 13690498 29 18410864291414411263 13692114 37 18335985372421577346 14118638 360 18186802486953009187 14394314 77 18412268363362794859 20511986 3 18113898208863566545 21223535 225 16370989803222183159 24771293 8 18041000674564615532 335507 130 18186809088227773816 44249763 50 18408037399089710677 5109719 28 18266467675554628048 5265222 85 18411981326630327681 57816373 69 17759230800878050450 70634741 139 18343017809551875793 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 840.39 23 5.53 1.96 7.69 0.28 0.65 -3.89 2.52 -10.98 0.71 1.93 0.44 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1826.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 460.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 88 259 18 72 60 30 257 203 170 91 207 66 79 142 249 89 135 26 55 157 117 254 86 214 92 159 168 138 202 215 144 7 123 217 109 212 175 99 65 222 232 93 106 256 58 187 111 146 224 51 37 183 116 227 200 56 171 180 244 22 112 246 189 236 139 193 61 49 118 210 172 176 221 241 70 87 235 128 114 96 166 192 107 78 255 251 54 105 252 67 104 237 95 169 77 181 68 124 36 28 83 163 258 225 121 197 63 119 74 12 211 250 137 81 156 152 19 57 113 174 234 184 196 182 133 84 199 177 103 62 143 130 154 190 245 59 41 204 29 220 31 4 148 108 80 145 42 238 69 188 239 162 216 100 34 101 16 195 233 45 164 231 50 141 115 205 53 43 167 253 98 35 24 240 125 165 27 230 208 243 14 242 17 147 228 153 127 90 136 201 129 173 151 39 194 85 32 6 209 64 33 191 219 140 178 226 48 15 213 47 223 46 248 229 71 185 21 94 75 218 13 82 161 132 206 9 110 155 97 10 126 76 122 247 186 44 150 5 131 120 158 198 25 102 73 160 52 134 40 8 179 20 23 3 149 11 38 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 1.45 10 -0.99 11 0.14 14 0.36 15 -0.14 16 0.3 17 0.3 18 0.2 19 -0.15 2 -0.65 20 -0.15 21 0.57 22 0.36 23 -0.15 24 -0.15 25 -0.01 26 0.18 27 -0.15 28 -0.15 29 -0.18 3 -0.65 30 0.57 32 0.33 33 -0.15 34 -0.15 35 -0.3 36 -0.15 37 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 54 0.15 55 0.15 57 0.15 58 0.15 6 -0.69 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.27 7 -0.66 75 0.15 76 0.36 77 0.36 78 0.15 79 0.15 8 -0.73 80 0.15 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 1 9 donor 3 32 38 39 hydrophobe 5 6 11 14 15 18 rings 5 9 29 31 35 37 rings 6 15 18 19 20 23 24 rings 6 25 27 28 33 34 36 rings 6 31 37 40 41 42 43 rings 6 7 11 12 13 16 17 rings 43 1 1 0 0 0 0 0 1 2