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0.8561 2.5029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A739200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.4281 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17895196653264831947 10319688 67 18334293193375232763 10673678 19 17060616689907339708 10692045 39 18188763934525223642 10906281 52 18272382978848831413 11578080 2 18340221746892360754 12422481 6 16732977600739125846 12633257 1 17895183438114464172 12788726 201 17537190255518068715 13911987 19 14764342773276316405 14468879 13 18131635595104838926 14739800 52 18271232812154857025 17980427 23 18041557065469648574 19784866 140 12823295684813222645 1979834 28 16588308233312369592 20511986 3 18189892016713269845 20554085 129 18335133160261374857 20642791 268 17386850698448121276 21033648 29 18202281455305056520 23559900 14 18263946387843414382 244849 19 18128842805057715446 2838139 119 17774707706690740100 34797466 226 16988287474027889021 4340502 62 18260552186647187079 465052 167 14346085191490159692 469060 322 17628632265545012014 5104073 3 17896024611822866872 56633871 153 16951106414650640402 7970288 3 12540958661518504320 9981440 41 18202281415885934382 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 601.1 15.16 3.45 2.45 2.57 2.03 0.93 -13.97 -6.05 -3.08 -2.07 3.08 0.98 1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1293.884 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 203 253 111 212 196 113 258 131 78 172 53 221 106 269 115 107 179 249 73 187 149 261 168 57 181 121 177 244 184 213 128 233 169 62 51 214 82 56 22 120 229 260 110 165 243 281 164 145 81 256 251 215 234 119 46 262 100 210 182 201 122 136 162 191 97 88 257 208 76 146 228 112 195 45 245 39 198 189 220 223 239 222 123 129 267 59 102 246 133 255 199 193 37 252 147 274 183 167 143 154 58 248 192 116 124 65 38 190 171 254 166 231 157 268 242 36 209 170 226 205 276 103 204 139 17 83 230 265 216 54 188 105 50 194 270 206 135 227 247 271 217 125 48 91 176 148 151 49 117 60 218 275 197 178 180 163 134 89 132 47 114 161 35 238 186 141 96 250 9 75 80 71 277 278 263 29 79 126 156 10 272 158 224 43 152 68 21 92 259 64 104 236 174 11 138 185 219 66 70 3 32 23 280 127 118 155 200 20 98 69 42 86 16 40 52 150 279 225 74 8 232 175 25 140 63 12 108 14 85 34 61 31 26 144 7 237 240 77 95 44 67 28 137 55 266 93 101 207 1 19 173 235 160 159 264 30 130 109 211 41 18 94 13 202 241 153 87 33 99 273 6 15 5 24 90 142 72 27 84 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 1.58 10 -0.12 11 -0.14 12 0.04 13 0.5 14 -0.15 15 -0.15 17 0.71 18 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.28 3 -0.65 30 -0.15 33 0.42 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.68 8 -0.91 9 0.64 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 6 acceptor 1 8 donor 6 1 7 8 9 10 12 rings 6 11 14 15 16 19 20 rings 6 16 19 21 22 25 26 rings 6 18 23 24 27 28 30 rings 31 1 0 1 0 0 0 0 1 1