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-0.2572 0.7272 2.1898 -0.6607 0.154 0.4818 0.4753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035AFDA500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.6849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334019402068737891 10066227 112 18411136922842664141 10280341 67 17915164944763382928 10554248 39 18130219363666614031 10638233 991 17704076187755407601 10835480 77 18342172275945278653 10906281 52 17560814199623118035 11007060 377 18335706074718576403 11386260 185 18059861628223450012 125118 31 18334297518149395093 12539765 74 17559966437777522477 12596602 18 17894634734140049483 13533116 47 17458907029254311850 13782708 43 8070028865671081355 13878862 14 18338216194849493852 14211702 104 8718833097635817261 14251740 57 10881668114910352800 14461889 52 17895484725010446899 15183329 4 17917994975232226705 18335252 114 18131634461771445852 19377110 9 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Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1136.995 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.2 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 192 35 76 179 169 115 47 166 152 183 161 92 73 193 125 127 85 180 194 84 131 201 155 128 43 13 106 103 143 87 198 89 196 134 162 158 55 100 8 188 86 206 102 204 107 147 189 185 175 176 114 108 90 203 93 150 172 36 79 132 170 46 113 184 24 157 173 163 19 208 137 145 140 177 95 94 110 165 22 187 28 195 72 178 7 156 105 151 74 42 122 78 146 164 124 168 51 99 149 182 65 16 117 57 54 138 98 56 15 130 45 10 191 121 50 181 116 91 139 174 69 126 112 171 75 167 63 41 20 77 144 97 111 83 48 205 59 18 207 200 32 160 88 154 17 44 70 119 82 71 190 14 9 109 129 53 37 148 96 104 40 39 135 58 68 81 133 67 52 66 186 29 202 118 12 141 142 30 61 21 120 101 123 6 153 2 31 136 80 159 11 26 60 62 23 33 34 3 199 197 49 5 4 27 38 64 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.18 10 -0.2 11 -0.2 12 0.63 13 0.06 14 0.3 15 0.3 18 0.57 19 0.12 2 -0.57 20 0.37 21 0.1 22 0.43 23 0.3 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.57 29 0.1 3 -0.57 30 0.1 31 0.1 32 0.1 33 0.1 4 -0.57 43 0.37 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.37 6 -0.55 7 -0.84 8 -0.73 9 -0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 1 8 donor 6 19 21 24 25 26 27 rings 6 5 13 14 15 16 17 rings 6 7 8 20 22 23 28 rings 28 1 0 1 0 0 0 0 1 9