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-1.5891 -0.6531 2.0346 0.1539 3.1813 2.2396 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360404600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342457071084566513 10533779 47 17917715657015309746 10693767 8 8430327844305772384 11408170 132 10375602473219759939 11456790 92 18200863008016985762 12596602 18 18341051831015829779 13073987 5 18412829066842383669 13533116 47 18270681970442411870 13692114 37 17749108932491443923 13782708 43 15936410044003702413 14251764 18 18041001764578388493 14347332 77 7925643214930479678 14461889 52 18411140263868629259 14528608 73 10807929362581033548 14849402 71 18337677536894111829 15064981 113 12974146533536759043 15183329 4 17095528396097417411 15276724 80 13038644920413532683 15352257 5 13407084686384958225 15475509 35 15574702592024929064 1577012 14 18114476603973467925 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18410853231166891843 5109719 28 17845941834832609673 59682541 52 8142091978879264800 9996256 80 18334019397910868679 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 23.63 2.47 1.56 26.97 0.07 0.44 2.44 13.35 1.63 0.33 -2.29 -0.31 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.545 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 158 57 41 141 52 150 11 143 55 176 40 50 60 157 127 10 99 151 62 136 195 174 97 45 27 21 113 166 77 109 25 23 6 110 108 156 145 161 79 118 80 84 95 148 93 155 114 30 7 140 61 185 139 147 103 196 72 128 191 123 22 111 4 131 160 106 163 16 14 172 199 49 48 90 132 82 135 29 126 20 15 175 24 37 153 162 180 112 66 146 13 44 2 63 94 100 107 121 65 173 159 38 98 58 73 19 192 85 96 165 17 28 53 56 164 142 59 31 18 104 9 81 168 47 34 71 130 120 134 119 188 138 87 69 86 187 137 67 154 91 78 75 102 88 194 70 74 12 83 46 5 129 117 149 115 32 190 54 76 39 197 183 167 170 133 169 51 182 33 193 64 42 105 171 92 26 43 144 178 101 189 1 186 8 198 122 89 124 35 116 179 152 181 177 125 184 68 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 11 0.3 12 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.1 21 -0.15 22 0.09 23 0.1 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.81 42 0.37 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 16 17 18 19 20 21 rings 6 22 23 25 26 27 28 rings 7 1 6 19 20 22 23 24 rings 28 1 1 0 0 0 0 0 1 4