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2.2553 -1.7747 -3.5842 -0.3761 -2.7771 2.75 -1.2627 1.2957 -2.483 0.5472 -3.2177 4.5678 -1.709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A277A300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 99.2868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17917142794155205847 11093857 5 17241346753845341267 11135926 11 18129954471447538499 11297750 10 17899691268131660550 12539765 74 18340491170565437844 13540713 4 18187940464840768299 15064986 96 18408597046750708258 15439362 3 18411418414424556151 15444296 9 18113888356752278980 21033648 29 18040155115446255147 24771293 8 18114455734473902605 3411729 13 18408036321226388006 4093350 32 18413384332993784924 4144715 1 18114473305833898475 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 817.76 23.61 6.17 2.54 27.41 5.32 1.08 -22.9 1.45 -13.39 -2.26 2.58 1.23 7.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1727.242 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 454.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 182 240 157 169 33 46 65 199 178 136 133 121 52 103 230 128 186 20 176 147 62 135 124 225 168 30 64 130 114 53 15 228 89 167 51 196 242 125 207 192 100 93 78 219 40 132 180 177 86 9 201 142 18 127 29 6 200 175 76 75 91 107 208 229 203 95 120 217 36 221 173 68 118 183 59 193 92 7 67 179 163 88 202 184 170 214 11 101 19 174 235 222 39 227 117 155 164 211 16 218 213 54 205 188 137 234 47 112 21 204 226 160 77 149 123 113 191 106 56 14 116 28 145 154 189 220 129 85 42 165 34 109 131 122 215 61 146 210 152 80 58 141 195 111 236 216 102 48 115 140 231 55 198 37 197 241 159 57 82 10 44 150 31 233 171 22 99 104 232 151 143 63 119 134 158 206 138 3 32 71 144 126 224 12 81 41 153 187 74 83 23 110 156 38 239 73 148 8 238 194 90 96 84 105 87 209 162 50 79 237 94 24 17 49 185 70 161 27 5 223 181 212 69 98 60 45 172 2 97 190 139 72 35 43 26 13 166 108 4 25 66 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 60 1 -0.19 10 0.14 11 0.06 12 0.06 13 0.44 14 0.57 15 0.14 16 0.14 17 0.28 18 -0.29 19 0.57 2 -0.43 20 -0.29 21 0.66 22 -0.14 23 -0.14 24 0.44 25 0.3 26 -0.15 27 -0.15 28 -0.14 29 0.28 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 54 0.37 57 0.15 58 0.15 6 -0.68 63 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 -0.66 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 22 26 27 32 33 34 rings 6 23 30 31 35 36 39 rings 6 28 37 38 40 41 42 rings 42 3 3 0 1 1 0 0 1 6