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0.1586 -1.1797 1.4468 0.6497 1.3586 2.3828 0.6088 1.5942 2.546 0.7789 -0.7664 1.4522 1.7802 0.481 1.5909 -1.3592 0.3617 1.584 1.1402 2.5682 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041CA59B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 92.3885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18410852179211088594 12107183 9 18335691737949053978 12788726 201 17846511326348530393 12978246 48 18268429040672370145 1361 2 18408611370113868457 13617811 41 18342163446384568673 14117953 113 18195810669607698341 14394314 77 18129940071134903777 14790565 3 18341901762421368169 14849402 71 18334297535492573670 14932702 115 17987803049851826457 15001296 14 18408886243398037313 15297060 5 17845931844696884090 15475509 8 18340211783301684654 15968369 153 17773867787502847395 16112460 7 18408605872876976148 16993438 75 17390771285929345988 19319366 153 18339919329987618879 20764821 26 18271511096123815051 21033648 29 17702921726949335218 22122407 14 18335427888932420939 245318 6 18188226380412535525 338550 245 18341327803696491233 3680242 22 18339926987544711459 392239 28 18411990144166843379 463206 1 18342737446317976417 5104073 3 17895747530192037618 6371009 1 18339633452199444109 7288768 16 18042127712094218851 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 617.99 14.98 5.44 1.47 3.15 1.01 0.12 7.79 -2.39 -3.39 0.58 -0.37 0.56 -4.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1323.48 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 345.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 107 171 212 205 187 100 169 256 103 62 53 167 96 131 158 249 238 150 218 156 240 4 139 122 140 84 117 183 181 248 220 55 88 189 109 93 132 157 209 21 78 204 92 252 191 133 49 163 11 210 165 196 123 232 179 50 231 2 85 255 124 130 51 202 229 106 233 174 190 142 91 195 170 141 47 222 98 48 23 56 16 226 221 188 28 230 217 38 260 58 223 39 59 20 219 118 257 101 247 216 33 192 246 184 237 145 182 253 193 30 13 95 199 258 44 178 9 211 162 22 234 112 164 6 259 104 82 148 19 176 172 81 135 79 97 213 14 168 186 250 113 244 87 67 71 245 251 27 160 206 70 52 65 173 152 180 43 29 80 114 239 3 12 227 254 224 203 207 126 111 89 134 241 77 235 73 115 74 36 63 66 76 154 105 128 146 197 120 45 40 147 69 42 159 75 31 137 228 94 200 175 214 185 46 208 25 225 236 61 99 242 68 90 72 57 144 15 136 125 198 32 201 149 7 121 17 41 86 10 215 161 83 26 166 64 153 37 60 151 108 35 102 194 243 127 119 138 8 155 18 34 54 5 177 129 116 143 110 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.34 10 -0.57 11 0.28 12 0.48 13 0.09 14 0.05 15 0.08 16 0.05 17 0.43 18 0.54 19 -0.15 2 -0.34 20 0.08 21 -0.15 22 0.08 23 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.28 32 1.02 33 0.28 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.28 50 0.15 51 0.15 6 -0.36 7 -0.36 8 -0.57 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 11 24 25 hydrophobe 5 5 10 16 17 23 rings 6 13 15 26 27 29 30 rings 6 14 19 20 21 22 28 rings 33 0 0 0 0 0 0 0 1 2