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-2.2011 -0.8535 -0.4491 -1.963 -0.2718 0.6178 2.1454 1.755 1.7244 2.5247 3.5806 2.3758 1.3052 1.5765 -1.9895 -1.2846 1.9337 -5.5113 -4.5511 -3.8226 0.9286 2.3997 -1.3146 3.0767 4.2582 2.4112 3.1078 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04398DC500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.7323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 128.099 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112241 14 16127500758217197425 12156800 1 17461737365251792341 12422481 6 17771879853242015632 131258 38 17896019041002572418 13726171 33 18197799858205228944 13751561 76 18200882772866176435 14020679 6 18408606963919956627 15815584 197 17470446700061345239 17809404 112 17917994975190047943 19319366 153 17531240613690581643 20764821 26 18188489193888025297 21033648 29 17561073735316387862 35225 105 17683284345453878139 463206 1 18261103058994687544 469060 322 17701794752297926342 508180 173 16625200000566616462 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 828.18 11.64 5.24 3.73 4.55 0.34 2.28 -2.32 -2.48 4.37 -2.43 -6.11 -1.87 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1786.908 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 458.7 Conformer RMSD 7 2012.11.26 1.8 Diverse Conformer ID List 6 2012.11.26 1 163 114 172 8 148 37 194 4 173 48 32 111 9 46 170 204 126 65 28 240 232 59 239 57 60 130 197 221 97 212 41 201 149 195 237 143 23 190 217 145 69 47 156 22 38 222 178 236 180 78 193 138 135 81 98 220 109 50 45 49 64 199 228 14 82 83 162 62 15 139 104 16 125 210 74 134 165 202 44 196 88 116 3 24 79 151 181 174 35 121 155 21 211 51 89 2 124 224 146 230 120 207 85 113 175 198 229 136 94 144 53 72 86 58 159 5 166 203 182 152 122 76 67 115 233 187 117 43 123 129 42 213 34 75 11 183 26 214 169 25 215 13 189 7 154 80 127 106 30 179 216 142 77 164 132 225 96 68 93 188 95 150 73 200 176 167 157 112 185 235 177 27 101 168 131 39 71 33 171 19 56 227 206 191 84 110 36 70 103 107 20 31 52 108 87 141 10 100 66 140 92 137 133 184 234 61 238 105 147 223 17 29 209 208 63 54 118 161 192 55 40 102 153 12 119 128 226 231 91 90 158 218 99 18 160 219 205 186 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 1.51 10 -0.81 11 0.05 12 0.05 13 -0.57 14 -0.57 15 -0.57 16 -0.57 17 -0.62 18 -0.62 19 -0.9 2 -0.55 20 -0.9 21 0.28 22 0.28 23 0.28 24 0.28 26 0.28 27 0.54 28 0.54 29 0.28 3 -0.56 30 0.27 31 0.27 34 0.28 35 0.11 36 0.11 37 0.04 38 0.04 39 0.23 4 -0.56 40 0.28 41 0.23 42 0.41 43 0.41 44 0.47 45 0.47 5 -0.55 6 -0.56 67 0.4 68 0.15 69 0.15 7 -0.68 73 0.4 74 0.15 75 0.15 76 0.4 77 0.4 78 0.4 79 0.4 8 -0.7 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 25 1 19 cation 1 19 donor 1 20 cation 1 20 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 3 11 13 37 cation 3 11 15 35 cation 3 12 14 38 cation 3 12 16 36 cation 3 15 17 44 cation 3 16 18 45 cation 5 10 30 31 32 33 rings 5 11 13 35 37 39 rings 5 12 14 36 38 41 rings 5 3 22 23 24 27 rings 5 4 21 25 26 28 rings 6 15 17 35 39 42 44 rings 6 16 18 36 41 43 45 rings 45 8 5 3 0 0 0 0 1 9