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Software 2019.06.18 67.9788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.348 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18113902680304394582 11410812 94 18408887339595827982 13165053 182 16952552413600425012 13782708 43 17631472158736380226 13911987 19 18043537101107204040 14114211 80 17983003459350437545 14556957 393 18042425662839361734 15198563 99 18409731793620429988 15264996 19 18261943078053037381 15444296 8 18342745156042157927 15664458 18 18333734620399972979 16988056 13 17759221283287563473 18365409 1 18337952295090396445 19311894 1 18339906149043528897 22889206 1 8470706330234500559 4066623 53 18119235401672050581 4173938 77 17905603664372379767 437795 70 18411132580773133371 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 825.54 22.15 8.28 2.94 41.88 3.78 -0.53 -14.69 -24.51 -25.51 -3.1 1.92 -1.88 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1769.307 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 461.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 145 200 25 205 107 183 176 165 92 59 32 146 128 116 211 152 87 26 71 209 36 72 101 110 178 208 124 20 21 111 39 161 158 61 119 104 153 88 65 188 57 95 68 125 118 78 98 210 141 197 217 157 96 216 139 189 166 169 23 142 30 106 27 175 144 100 132 163 89 214 51 190 133 50 154 137 126 201 171 47 186 108 63 156 179 191 159 80 127 193 37 33 151 105 90 130 67 46 136 84 52 185 196 103 113 138 184 135 117 41 162 42 173 114 66 75 203 43 215 172 82 174 64 150 180 112 85 148 28 123 94 204 206 143 177 187 167 102 160 122 155 198 131 149 182 69 29 195 74 140 34 181 44 73 93 62 202 213 199 31 207 19 212 99 49 168 129 76 194 170 10 40 134 115 8 77 164 53 147 86 60 121 97 55 54 35 218 58 70 192 15 48 5 83 109 38 56 120 12 16 24 45 81 3 13 17 91 11 9 79 18 1 7 14 22 6 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.12 10 -0.73 11 -0.51 12 0.31 13 -0.71 14 -0.41 15 0.3 18 0.27 19 0.27 2 -0.08 20 0.27 21 0.48 23 0.22 26 0.72 27 0.2 28 0.54 3 -0.41 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.44 36 0.87 37 0.11 38 -0.15 39 0.14 4 -0.57 40 0.04 41 -0.15 42 -0.15 43 0.16 5 -0.57 54 0.37 6 -0.65 66 0.15 67 0.15 68 0.15 7 -0.57 71 0.15 72 0.5 73 0.15 74 0.15 8 -0.02 9 -0.81 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 16 1 10 donor 1 13 acceptor 1 14 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 3 20 24 25 hydrophobe 3 6 7 36 anion 4 11 21 22 23 rings 5 12 13 27 29 31 rings 5 2 40 41 42 43 rings 5 8 14 37 38 39 rings 6 29 30 31 32 33 34 rings 6 9 15 16 17 18 19 rings 43 1 1 0 0 0 0 0 1 2