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-2.6377 2.7985 3.0838 -1.702 4.1784 -1.571 1.3868 -0.0085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436F8BC00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 92.8535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.985 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 16895393889318922578 11578080 2 15190156074414711657 11582403 64 16028367844953487501 11640471 11 16912589615874879771 12156800 1 17112191344476747679 12160290 23 18050304582353651324 12553582 1 18341626940032579006 12655364 131 17197109157779982080 12712778 12 17605528051769604274 12788726 201 18266168431827825096 131258 38 17755337730518906443 13135754 10 17757028560090067434 14022347 108 16734092613441722759 14251740 79 17970902259358928726 14844126 61 18054773010641683278 17974551 9 17974885983517931113 19315092 285 16555621023638836471 1979834 28 16529783776324470235 20101258 96 18201438026712840072 20600515 1 17024846368183451940 21049683 118 17332498208865269344 238918 7 17405748820369105889 3027735 51 18042969761512174466 3380486 145 18339356491497359146 35225 105 17766588783528165905 4073 2 17981322289013537350 445580 42 18189056391464076738 484985 159 17897177818356817714 550186 83 16247810398354288345 59755656 520 17540266350224494498 70634741 139 17676494926442209178 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 545.45 7.06 5.28 2.69 8.76 5.5 -0.12 -7.81 0.19 -1.39 2.68 -2.8 -0.76 1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1180.364 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 294 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 5 44 98 109 155 143 104 127 124 178 230 237 251 148 187 227 144 150 129 217 77 207 271 263 234 270 46 276 52 164 55 114 215 268 190 57 259 73 35 145 265 241 56 257 97 175 229 203 108 232 196 176 250 256 106 72 186 225 275 49 135 195 63 92 204 132 279 193 239 249 274 208 160 158 218 156 88 112 163 30 248 277 45 67 12 188 260 283 171 138 120 216 221 183 258 123 166 278 280 75 111 197 74 105 101 38 90 179 21 194 117 167 264 43 235 2 121 122 281 243 206 130 199 255 23 134 266 27 110 17 273 128 20 24 165 240 115 169 34 252 202 100 200 224 80 211 139 33 133 223 267 162 87 191 83 60 79 254 96 142 81 71 236 272 54 76 180 50 65 189 261 107 136 262 70 99 66 238 210 8 137 84 58 231 172 48 233 149 170 51 226 282 29 68 14 62 198 36 151 32 147 25 126 64 152 41 182 192 18 26 39 78 102 116 119 10 7 140 22 213 85 69 37 159 168 13 125 222 95 284 82 31 4 246 201 153 212 209 19 174 9 244 94 53 3 118 173 245 131 103 28 61 16 157 184 11 89 228 219 177 42 91 269 93 6 113 220 40 242 15 1 141 86 253 154 205 161 181 47 247 185 146 59 214 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 10 0.27 11 0.17 12 0.37 13 0.41 15 0.42 16 0.37 17 0.62 18 -0.14 19 0.31 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 3 -0.9 39 0.36 4 -0.62 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.14 8 0.14 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 3 cation 1 3 donor 1 6 acceptor 3 2 4 9 cation 3 4 5 17 cation 6 18 20 21 22 23 25 rings 6 3 7 8 10 11 13 rings 6 4 5 7 9 11 17 rings 6 6 19 24 26 27 28 rings 28 1 0 1 0 0 0 0 1 1