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PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 17689153835013378834 11513181 2 17845093965534470286 11552529 35 18270963547954765408 117089 54 17609795436469832851 12156800 1 18123504715212970358 12633257 1 16630525167429644457 131258 38 17044296931175263103 13631057 29 18338800134434385512 14020679 6 17417265233675303769 14251757 5 18339924930440304650 14747281 78 16594762195054073173 14840074 17 18187661167090385276 14950920 106 18130515226773424440 15001296 14 18117554257030744474 15064986 96 18046645408305383121 15439362 3 17615404758849062197 15448158 6 17979353393598734659 15484559 13 15943115784774835988 17138139 8 17913733276773812614 20764821 26 18199459038230529671 20775530 9 18121770892586722907 22393880 68 16950271893572532636 23516275 137 17977415770500100890 23559900 14 18261103093639748984 4616759 239 13038605355322488798 463206 1 18049729821045448458 469060 322 17313379080358180710 484985 159 18413392046807958499 6700243 42 12325677531214393888 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 656.3 11.14 5.24 2.37 15.8 8.41 0.4 1.18 -0.52 -4.19 -0.5 -2.35 -1.81 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1394.947 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369.7 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 4 230 147 193 62 84 160 212 175 219 19 82 228 21 167 33 139 237 165 117 181 195 127 235 109 99 144 214 95 225 227 89 236 22 166 171 159 180 110 91 210 43 231 58 96 221 53 30 178 202 170 48 213 41 100 114 128 229 97 222 233 169 121 131 7 57 211 137 190 149 215 112 16 28 234 152 54 61 207 151 197 69 119 20 36 31 155 136 68 9 192 50 157 51 118 232 116 174 2 142 143 199 42 67 102 35 103 140 185 226 153 37 201 133 158 204 154 40 224 156 176 80 218 60 1 73 191 188 101 107 24 12 161 90 88 183 173 203 6 163 45 135 63 105 141 25 206 17 164 78 59 8 98 186 85 94 205 81 129 71 132 5 220 162 125 3 217 26 189 148 70 113 184 146 46 10 187 115 134 111 39 93 179 47 18 52 216 106 123 177 13 209 65 200 126 49 56 196 64 79 23 44 66 223 86 108 122 32 83 182 15 77 130 150 76 104 75 34 14 168 92 194 124 74 72 208 11 172 145 198 38 87 55 120 29 138 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.27 17 0.57 18 -0.15 19 0.62 2 -0.57 21 -0.01 22 -0.15 23 0.3 24 0.03 26 0.08 27 -0.15 28 0.27 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 0.27 34 0.28 4 -0.36 45 0.15 49 0.15 5 -0.81 50 0.37 51 0.4 56 0.15 59 0.15 6 -0.47 60 0.15 61 0.15 7 -0.73 8 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 24 26 27 29 30 31 rings 6 6 14 18 19 21 22 rings 34 4 0 4 0 0 0 0 1 2