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-2.0659 0.7775 1.6908 0.3505 0.3217 -0.2979 1.3216 1.5229 -1.1573 0.0671 -0.585 0.4064 1.8254 1.8352 -1.2943 0.0395 1.6759 0.4253 1.3738 1.1793 -1.1155 2.3927 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042ED62B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.7622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.996 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18334583429890015406 10692045 39 18202567280319104491 11456790 92 18272101513295071017 117089 54 18051415068304311414 11828532 37 18334304196939766634 12166972 35 17822015319498661572 13533116 47 18130784590527584728 13782708 43 17968094291693134347 14216079 64 18411419492814599710 14347424 109 18130788992695087504 14725015 67 18339919321629565490 14856354 85 15719114669583057051 14955137 171 18336550511952932457 15131766 46 14834120045508879586 15183329 4 17989492947631083191 15419008 47 18114177523630373013 15927050 60 17621600514722503524 16067689 68 15984812702053428478 19315958 150 18269834367120644360 20501277 279 18201715203266019280 21130935 74 18199750413555283035 21267235 1 18408888425241410716 21279426 13 18334002887481816869 21682296 61 18410858754700491255 21781051 124 17968108541746126931 21792934 111 18413100662967552481 21792938 169 18271522087853279551 22223350 30 17843392136335453779 23559900 14 18339071701201424260 23569917 315 18272373122543232487 23569943 247 18200869578568803639 3004659 81 18113053836063801212 3178227 256 18335708286483815161 335352 9 18410291432212056094 3383291 50 18409728460842411706 34797466 226 12973881486165987370 484989 97 18335980883273053700 59755656 215 18334009454655805710 6138700 20 18408602535154617775 9896288 288 17914059698589160881 9962374 69 18271513295632418950 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 609.74 23.37 3.73 1.19 9.31 3.46 0.03 -18.45 -3.16 -5.17 -0.38 0.57 -0.09 2.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1296.312 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 342 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 274 57 66 249 161 251 244 83 151 269 204 160 182 22 92 50 144 75 146 185 157 219 140 255 266 45 76 246 268 81 133 277 8 264 27 79 95 250 18 104 115 110 243 85 168 52 240 158 97 166 164 201 132 122 100 13 175 194 112 275 141 231 103 127 89 195 173 73 128 209 88 14 167 193 26 189 238 111 248 206 117 35 242 152 148 32 84 25 184 28 207 55 6 214 90 260 263 227 23 30 221 137 265 155 106 257 232 188 126 17 198 114 94 78 125 236 31 123 143 183 247 118 99 226 65 69 234 107 237 86 145 72 177 82 67 64 134 205 129 172 252 218 56 217 12 174 229 91 225 267 159 220 29 77 7 224 259 11 156 154 187 16 147 36 5 10 169 39 262 258 272 149 171 71 139 135 178 33 190 59 4 271 254 93 102 211 239 60 46 203 40 213 230 233 68 153 120 142 192 124 253 215 63 74 119 101 116 216 176 245 223 51 2 34 261 273 270 96 49 109 105 136 3 98 197 170 44 37 58 228 80 179 47 186 212 61 53 191 43 21 222 24 202 200 130 208 256 48 196 131 163 210 54 138 241 42 121 62 199 41 108 181 38 165 113 162 87 235 276 180 70 9 15 19 150 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.18 10 -0.62 11 0.28 15 0.58 17 0.08 18 0.31 19 0.08 2 -0.19 20 -0.15 21 -0.15 22 0.78 23 0.41 25 0.1 26 0.47 27 0.19 28 -0.15 29 0.28 3 -0.43 30 -0.15 31 -0.15 32 0.18 4 -0.36 43 0.37 44 0.15 45 0.15 49 0.4 5 -0.36 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.57 7 -0.73 8 -0.6 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 8 10 23 cation 3 9 10 26 cation 4 11 12 13 14 hydrophobe 6 16 17 18 19 20 21 rings 6 25 27 28 30 31 32 rings 6 9 10 16 18 23 26 rings 32 1 0 1 0 0 0 0 1 6