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ncbi.nlm.nih.gov 2019.06.18 66.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17750495309732741641 11297750 10 17319042784775264866 11513181 2 18050557749237706907 12355185 283 18263932218239915394 12660671 118 17971447819195712240 131258 43 17988920102268957648 14068700 675 18271515434315259393 14143925 63 18341898519884953980 14931854 50 18259700107721349941 15264996 44 18270958081073768824 16067689 302 18048595117447373371 16994733 274 14996283652071322814 20609170 92 18042124422482119108 20775438 99 17908118212704100615 21033648 29 13190346733745833866 21344244 246 18049426339589664251 23576562 1 18267302217437756278 4017518 198 17549254183240408296 4353968 344 18268149748288872662 6608658 132 18337391530605006418 999808 66 14189574130750770527 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 795.23 21.78 6.03 2.67 26.41 9.7 -0.42 -17.61 -22.86 4.31 0.67 -1.91 -1.6 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1691.869 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 447.4 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 19 156 24 129 153 166 94 30 73 193 108 110 82 180 149 74 124 173 160 10 137 182 62 67 23 68 155 187 92 184 51 168 53 175 109 147 11 114 46 152 28 97 185 57 134 56 87 64 91 54 171 20 172 146 55 132 41 179 145 21 159 148 35 89 106 178 71 22 85 81 44 117 38 105 177 49 140 162 116 79 143 141 59 90 58 154 42 161 151 192 189 26 170 165 115 48 126 111 8 93 14 125 113 133 66 191 167 45 135 34 9 169 181 84 18 98 39 142 43 131 99 150 136 13 130 88 100 72 123 176 80 157 83 32 95 101 40 112 174 120 118 25 75 158 121 77 128 163 164 4 188 50 7 107 47 65 33 70 103 29 183 86 190 122 76 69 17 144 6 52 16 96 60 5 36 119 102 139 104 12 186 78 63 127 138 31 3 27 15 61 37 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.12 10 0.05 11 -0.73 12 -0.41 13 0.3 16 0.3 17 0.3 18 0.57 19 0.71 2 -0.08 20 -0.24 21 0.36 22 -0.15 23 -0.15 25 0.44 26 -0.15 27 -0.15 28 0.11 29 -0.15 3 -0.57 30 -0.15 31 0.78 32 0.28 33 -0.15 34 0.14 38 0.04 39 -0.15 4 -0.57 40 -0.15 41 0.16 5 -0.43 51 0.37 54 0.15 57 0.37 58 0.15 59 0.15 6 -0.02 60 0.15 61 0.15 62 0.15 7 -0.57 72 0.15 73 0.15 8 -0.66 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 10 cation 1 11 donor 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 9 donor 4 32 35 36 37 hydrophobe 5 10 20 22 23 24 rings 5 2 38 39 40 41 rings 5 6 12 28 33 34 rings 6 22 24 26 27 29 30 rings 6 8 13 14 15 16 17 rings 41 0 0 0 0 0 0 0 1 4