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-0.6159 0.9618 0.1399 1.3218 -0.0749 -1.4901 -0.1537 -0.8532 -0.1065 -1.7307 -0.8203 -0.0353 -1.6783 -1.4819 -0.562 0.0927 2.205 2.2962 1.9903 0.943 1.334 -0.1679 0.3603 0.7406 -0.668 -0.7813 0.2982 2.0215 1.3271 0.077 -1.6448 -0.6187 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BA3911000000BD Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.6359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17983560082790866159 10864689 126 17257943589549743590 10939801 23 18338792446975968064 117089 54 18338807809356918203 11828532 37 17969788673334827619 12760667 363 18412265060364385329 13402501 40 18411418414619591794 13533116 47 18339643476921950087 13631057 29 18412550916429465916 13911852 28 18340767143699175317 13989917 61 18122908895849036315 14347332 77 18409446986123617733 14790565 3 17187851917939655929 14866123 147 18340774750329408593 14931854 50 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16.54 5.56 0.95 7.97 1.64 0.14 -14.43 -0.97 -2.93 0.1 0.72 -0.23 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1117.011 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.3 Conformer RMSD 7 2010.05.05 1 Diverse Conformer ID List 6 2012.02.08 189 175 222 46 98 39 100 211 13 56 5 208 79 113 43 193 171 18 45 134 99 22 67 177 54 219 138 62 186 85 149 20 144 86 57 1 8 84 80 165 226 152 93 231 172 129 53 108 107 227 44 94 170 143 41 181 136 216 47 114 37 9 38 163 26 24 15 188 164 115 197 146 78 223 139 33 199 200 82 210 35 125 117 137 27 234 4 16 65 83 204 158 32 74 225 218 174 90 127 190 207 95 48 169 109 151 195 196 221 55 233 128 230 73 91 156 21 142 183 182 217 192 147 89 29 213 214 42 72 205 104 220 19 52 51 154 229 112 121 179 159 3 10 59 155 106 184 105 131 187 168 111 173 7 153 76 36 70 203 148 75 157 167 23 58 133 71 166 124 123 224 132 118 25 34 201 160 50 102 92 180 63 110 64 17 185 198 209 81 68 135 116 130 66 11 202 215 212 126 12 145 60 194 40 103 206 140 162 14 101 28 176 31 97 178 6 49 122 161 191 120 119 2 141 61 30 88 77 232 69 228 150 96 87 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.08 10 0.27 11 0.3 16 0.57 17 0.24 18 0.05 19 -0.11 2 -0.57 20 0.33 21 0.05 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.36 4 -0.36 47 0.37 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 -0.57 8 0.27 9 0.27 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 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 3 8 12 13 hydrophobe 3 9 14 15 hydrophobe 5 1 7 18 19 20 rings 6 21 22 23 24 25 26 rings 28 0 0 0 0 0 0 0 1 2