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0.1329 -1.4083 -1.6292 -1.7535 -1.4581 -2.168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043C4B2C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.8 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.069 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11476731 47 18262237845410216357 11505856 67 16526688625659593324 12788726 201 17632573877491796343 13540713 5 18059584538123037617 15082195 135 18339917211951089267 15131766 46 18340219582720006593 15250474 111 18060132086366699487 15324884 4 17241066361025678747 15328829 1 17989194980069588300 15444296 8 17835240043630816374 15705408 1 18265630783938390366 15840311 113 18261678053033743893 17809404 112 16877662383420089275 19304671 126 17389346439577535317 20028762 73 18412826923959918116 21033648 29 16878232978658241083 24771293 8 18270677551211572426 249057 25 18273213088441755344 255183 451 18198338460337021014 404807 14 17976533915193279271 4149490 64 18260824917535369843 504579 68 18060418019576914333 5081480 168 18054249639054286820 6058803 2 18129955476928964577 6086070 43 17826493488540054767 6371009 1 18338229466151115496 7226269 152 15430302638953320565 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 760.09 17.13 5.88 2.38 14.48 4.43 1.17 -1.73 -7.97 -13.86 -1.44 4.89 -1.07 -4.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1638.532 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 418.4 Conformer RMSD 7 2012.11.26 1.6 Diverse Conformer ID List 6 2012.11.26 1 105 146 170 169 202 256 106 115 99 107 54 158 234 219 237 222 90 206 119 244 13 193 117 239 2 55 156 122 98 86 142 67 6 229 176 235 9 210 247 188 155 221 160 145 168 171 130 100 220 249 137 131 231 79 89 40 230 121 218 27 127 7 243 20 182 15 251 93 43 175 112 165 259 196 41 51 207 60 215 29 203 255 178 126 103 10 111 49 138 68 214 240 189 35 173 101 223 12 118 216 102 159 197 148 252 248 253 246 66 50 65 82 110 154 141 22 238 183 30 167 208 62 64 36 205 72 254 75 233 191 257 81 152 14 4 177 88 87 57 195 96 61 174 92 187 164 236 33 211 212 56 199 161 58 11 45 63 97 181 200 180 184 217 185 132 19 226 37 213 21 18 114 16 74 109 153 258 17 32 194 136 125 144 250 209 225 139 198 84 166 76 228 71 186 204 48 157 133 34 241 128 150 201 134 245 28 52 242 83 190 143 70 26 59 123 224 24 120 108 39 77 47 140 42 149 85 8 44 163 172 147 192 78 129 151 232 162 179 95 25 23 38 53 135 116 5 31 69 91 104 94 73 80 3 124 113 227 46 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.14 12 0.3 13 0.3 14 0.57 16 0.3 17 -0.14 18 0.57 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.36 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.18 28 0.57 3 -0.57 30 -0.3 31 0.33 32 -0.15 33 -0.15 36 -0.15 37 0.26 38 -0.15 39 -0.15 4 -0.66 5 -0.66 54 0.15 55 0.15 59 0.15 6 -0.73 60 0.15 61 0.37 62 0.15 63 0.15 64 0.15 7 0.05 71 0.15 75 0.36 76 0.36 77 0.15 78 0.15 8 -0.99 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 cation 1 8 cation 1 8 donor 3 31 34 35 hydrophobe 5 4 9 10 13 14 rings 5 7 27 29 30 32 rings 6 17 20 21 24 25 26 rings 6 29 32 33 36 38 39 rings 6 5 9 11 12 15 16 rings 39 3 1 2 0 0 0 0 1 2