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2019.06.18 55.936 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 135 17970332742300013122 11331351 85 17622747318398231787 11477941 20 8658409341822456170 11607047 191 17772458230644689224 12160290 23 17402620039604268742 13692115 27 18048886190979470279 14395042 70 18272651246589851593 14565420 104 18129935818863637705 14918310 93 18187916271569168520 15324884 4 17826760725679172141 15815584 197 17243820598798046003 16090146 7 17543035310912495598 18393751 57 18052242188494443897 21049683 118 17271701065441213328 21716022 299 18051726306780716652 23559900 14 18334587866680844343 24204213 148 17700671112198548743 244849 19 17970321773370075485 25223398 141 17834128806721339332 27425 322 17842549935908509728 32027 91 18041566841591070043 3380486 145 17338393867654547630 376196 1 16627982117156754208 504843 32 17394480299009946684 57527452 28 18408611370946902564 6679774 75 17969218009994000386 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 758.96 14.78 7.54 3.66 52.43 8.02 -0.11 1.88 5.59 -18.43 0.87 -5.64 -4.7 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1609.968 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 428.7 Conformer RMSD 7 2010.09.05 1.4 Diverse Conformer ID List 6 2012.02.08 1 98 183 44 67 95 11 51 118 145 140 107 148 28 162 55 100 119 29 56 126 128 151 105 137 117 46 192 169 19 193 160 54 155 175 16 180 65 161 9 138 48 153 176 130 57 39 186 86 166 37 12 61 43 182 8 5 144 73 188 110 74 159 178 184 129 111 38 75 158 31 123 62 82 170 177 136 141 168 42 21 116 146 102 131 125 120 152 53 115 96 181 112 72 190 106 143 25 167 78 147 132 149 133 15 30 91 80 69 150 26 187 88 154 83 77 164 81 122 18 94 35 70 40 47 84 4 172 142 99 14 60 50 157 7 104 101 191 108 32 89 24 71 22 109 124 174 139 173 90 33 68 121 45 127 85 103 163 165 49 114 134 64 76 171 34 156 20 10 179 79 2 17 6 113 87 189 63 93 135 27 185 23 13 3 59 36 41 58 92 52 66 97 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.08 10 -0.23 11 0.3 12 0.54 13 0.57 14 -0.18 18 0.12 19 0.06 2 -0.57 20 0.57 21 0.32 22 -0.15 23 -0.15 24 0.57 25 -0.15 26 0.12 27 -0.11 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.11 35 0.23 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 41 0.37 5 -0.48 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 66 0.15 67 0.15 68 0.37 69 0.15 7 0.31 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.55 9 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 4 11 15 16 17 hydrophobe 4 19 28 29 30 hydrophobe 5 1 14 25 27 34 rings 5 7 9 10 33 35 rings 6 18 22 23 26 31 32 rings 6 33 35 36 37 38 39 rings 39 1 0 1 0 0 0 0 1 4