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-0.2711 0.4056 1.6463 -1.9611 -2.2473 1.5989 1.8799 -1.9831 -0.7679 -1.1042 -1.5065 0.7011 -0.5391 1.3125 0.8667 1.0135 -0.6672 1.5026 1.1422 2.3924 -1.3035 1.498 -1.7112 -2.7332 1.348 2.2622 -2.1577 1.6876 -0.5243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051031100000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.6758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17846229864377839373 11112241 14 11815903370469712613 11387372 6 18260839241425135083 117089 54 18410858797487348514 12166972 35 18041002817641922388 12422481 6 17203616999020606885 1361 4 18336829796591144070 13782708 43 18260264170234740276 14211702 104 18339642355476530305 14251764 30 18408885139929260324 14420673 8 18343304751810775429 14428016 30 11455897940060623754 14739800 52 12606312562830299735 15019793 15 18122904502013115958 15352257 5 18333454261260125658 15569901 51 18191301568782291378 15575132 122 10953457418624278956 15950262 2 11239990179626064870 16728300 4 18200593722047061151 19053607 189 8862651379787861038 1979834 28 16702313338717578532 19841028 212 18057032735198005871 20691028 202 9943219534677366634 20775438 99 18042685186475580072 21033648 29 12031516518054689821 21298829 104 9439401337502972170 21585483 132 18340474672984474382 21599406 157 17240480355255659214 22122407 14 11311764103637363606 2303208 19 18114174285034997573 23522609 53 18121535481055796772 23569914 2 13612853773844957459 2748736 6 9511458914371385418 3610482 184 14924765841175977821 3862424 121 17387149730465589355 4169191 19 10592039150676750586 439807 62 18334859394265436294 4435113 14 18115884042664696322 474113 269 17986665073679070223 50009960 94 18266999774710034026 5104073 3 17775290520715048569 513202 73 18410575128462422421 5719381 36 18411414042359163494 7970288 3 18338793408684619298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.57 22.79 4.56 1.64 22.4 2.51 0.36 24.85 -2.83 3.44 -1.54 -0.85 0.17 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.715 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 7 37 101 107 31 32 47 165 87 109 85 151 81 97 83 139 53 155 136 132 29 137 153 57 99 71 134 131 80 98 158 88 93 130 66 33 128 164 68 9 143 64 72 167 44 70 49 28 51 126 55 45 26 18 38 19 145 149 27 10 82 16 12 141 11 46 25 113 104 114 157 1 103 89 56 112 90 36 39 100 146 166 41 160 22 59 92 52 147 138 43 76 133 77 161 91 120 159 150 74 121 140 17 156 116 35 48 30 23 122 42 118 96 65 3 105 95 6 20 102 63 79 73 108 50 34 86 60 154 14 163 15 162 117 40 111 54 119 84 144 135 5 94 75 129 62 58 67 8 125 106 127 110 123 2 4 124 61 21 24 69 115 142 78 152 13 148 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.27 15 0.3 17 0.54 18 0.09 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 0.1 23 -0.15 24 0.09 25 0.1 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.81 5 -0.81 50 0.37 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.73 7 -0.55 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 18 19 20 21 22 23 rings 6 24 25 27 28 29 30 rings 6 4 5 8 9 10 11 rings 7 1 7 20 22 24 25 26 rings 30 0 0 0 0 0 0 0 1 4