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-1.8839 -1.5564 1.2483 -2.1781 0.6577 2.4628 -1.3684 1.4739 -2.3305 -0.922 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035840F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186525405986162179 10319926 262 17022620849648683981 10554248 39 17988916730771988310 10906281 52 17918001580760000455 11456790 92 17749655317910252464 12013929 112 15912228441508756876 12342043 65 16661756658521792074 12422481 6 17895181212931093596 12596602 18 17095520682225539704 13782708 43 9511462216895066833 14840074 17 18202004343345634421 15183329 4 17846494859264413160 15326921 28 15070563217823297245 15348495 7 17894346674794162642 16096371 109 18337946797368714266 18393751 57 18411424982384385583 19377110 9 15502380036304591823 19958102 18 11743843555658865629 20691028 202 17846503595533445747 21033648 29 18263084310982388599 21033650 10 14476973280976478547 21136928 126 14945869506314661916 21315764 119 14045751417030948956 21814621 53 17459461169802047248 23081809 10 17203320079410051743 23522609 53 17203060620530334401 23559900 14 11599712983395615415 23569914 152 9365138020102235027 25269216 80 15338263701059514093 2748736 6 17989198261493186490 2838139 119 18201707440856627692 312425 54 16226320434993793280 3178227 256 18334573504891293826 328310 630 18131630088998943949 3504750 166 13551730921502167983 3610482 184 16630807695305871663 38570 142 16917082057156395399 3882209 13 17174914445973934531 394071 54 18272657843960460148 397830 11 17749111114286421099 4258327 124 18202557389932205197 5104073 3 17530965752556979533 5364581 5 18041284369669840901 59682541 52 14405197144560896916 6608658 132 15984830294513746827 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.99 22.42 2.8 2.31 3.7 0.91 -0.13 12.4 -9.08 -5.42 0.7 3.66 0.29 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1258.173 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.6 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 154 73 186 113 52 169 194 132 10 84 21 146 162 136 189 54 196 149 135 143 160 127 155 74 187 101 114 108 166 131 140 177 144 25 38 56 62 179 7 198 141 175 64 45 30 134 60 138 109 117 147 96 158 65 171 182 69 190 44 66 193 26 197 77 115 110 153 199 93 43 78 35 16 86 57 76 46 31 148 161 22 72 178 152 68 55 118 98 184 20 159 176 112 82 59 94 188 100 95 90 157 61 88 192 130 107 28 123 120 195 50 129 164 12 47 167 128 124 142 105 83 79 168 116 172 150 92 37 81 145 133 89 121 85 125 41 181 106 87 17 71 40 2 180 165 156 111 24 18 170 119 75 191 70 183 104 13 49 139 33 163 99 200 185 63 11 91 137 102 103 23 173 151 122 19 97 29 8 14 5 42 32 174 34 51 27 15 67 58 6 3 39 126 9 48 53 80 4 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.51 11 -0.15 12 -0.15 13 0.18 14 0.57 15 -0.14 16 0.1 17 -0.15 18 -0.15 19 0.12 2 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.87 32 0.27 34 0.15 35 0.15 39 0.4 4 -0.55 40 0.15 41 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 7 -0.33 8 -0.15 9 0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 donor 5 2 5 6 7 8 rings 6 15 25 26 27 28 29 rings 6 16 19 21 22 23 24 rings 6 6 8 11 12 17 18 rings 29 1 0 1 0 0 0 0 1 3