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0.3405 -0.2189 -0.1009 -0.5701 0.7965 1.0187 -2.5475 0.6541 -0.0649 -1.7015 2.992 -0.6235 1.7176 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C3949900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.3055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17764287463237852560 10190108 129 18342170103704800712 11136131 41 18196369440548131656 11377469 6 17970073249493742806 11991303 11 17538004667042683293 12107183 9 18273222997653895855 12422481 6 17631451172486480782 12633257 1 18201439211770243655 12788726 201 18338525114930794438 13533116 47 18262240031812190499 13540713 5 17700969101213080183 13583140 156 18050018980466970841 13673619 4 17822010878381274799 13782708 43 17894346692433331191 14739800 52 16915374635673129225 14844126 61 18050829041010489122 14950920 106 18266194975390697195 14955137 171 18409727327023493823 15475509 35 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-8.54 -1.69 0.85 -1.44 -2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1278.594 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.6 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 1 282 3 21 244 262 68 120 86 201 161 227 157 215 238 202 190 141 164 222 51 166 59 57 158 182 197 255 195 142 118 220 153 150 271 55 147 33 135 77 106 261 268 40 10 80 225 53 216 144 44 138 278 232 229 205 152 214 226 151 136 65 126 274 11 193 148 191 196 61 242 83 259 272 234 74 172 230 112 103 46 91 101 177 165 66 275 283 115 75 243 108 137 203 160 260 81 206 123 69 212 251 163 82 223 36 267 26 258 133 140 257 198 200 85 239 210 90 159 266 93 100 250 5 175 173 109 213 285 247 102 128 241 7 146 22 125 240 184 221 63 186 62 279 181 192 6 209 104 204 60 72 254 249 246 188 176 34 99 79 76 58 35 277 56 28 67 174 228 217 9 39 94 31 49 180 16 199 88 131 286 185 23 162 252 41 236 170 237 276 111 224 107 116 105 52 219 110 139 96 284 143 47 194 121 71 218 84 211 37 269 13 127 145 98 48 70 248 8 270 189 179 183 29 130 24 281 235 4 167 17 50 134 155 27 156 43 154 253 132 265 92 113 54 19 64 149 14 231 2 208 263 119 187 42 114 12 20 264 129 233 245 15 168 124 45 169 171 207 178 38 18 73 97 95 280 273 78 87 89 117 122 25 32 30 256 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.38 10 0.28 13 0.06 14 0.3 15 0.3 16 0.3 17 0.08 18 0.09 19 0.57 2 -0.19 20 -0.15 21 -0.15 22 0.06 23 0.08 24 -0.15 25 0.5 26 0.12 27 0.19 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 4 -0.57 42 0.15 43 0.15 47 0.15 48 0.37 49 0.45 5 -0.53 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.66 7 -0.51 8 -0.37 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 1 8 donor 1 9 donor 6 17 18 20 21 23 24 rings 6 26 27 28 29 30 31 rings 6 3 10 13 16 17 18 rings 6 6 10 11 12 14 15 rings 31 0 0 0 1 1 0 0 1 15