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1.437 1.4677 -2.2741 -1.9956 0.6243 1.8363 -1.6799 -2.8825 0.7375 1.0957 -1.2423 0.4607 -0.5775 -1.8527 -2.3177 -0.785 -0.2235 1.0972 0.4695 -1.2275 0.3038 -1.2632 -0.5175 -1.8521 -0.6625 0.4786 -3.4377 -2.9723 -4.3179 -3.2594 1.9655 2.3883 3.3893 3.1734 1.6445 2.5813 1.6314 -2.1743 1.0421 0.8656 -1.0408 1.2176 1.6556 1.708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009AD32B00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.6671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18127418852254676617 10462674 369 18261673804170962327 117089 54 18260841435494741279 12342043 65 17630072406749566470 12633046 712 18336545027855053317 13835254 42 18411707599273264538 14068700 675 18113339725581109396 15200665 1 17983573001356179329 15347590 135 18189886699380000224 15448158 6 18187366575785355719 19315092 285 17242143904065314008 20501277 246 18127122194019117458 21716022 299 17897184591567476413 22889206 1 17691976276733784721 32027 91 18191585470794389951 3418910 222 18408889547431597172 4144715 1 18126003759656945456 42626532 9 18271516516377953920 44880168 125 18413387657326132151 6697151 62 18272651307732190941 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 875.45 17.85 9.74 2.62 10.65 9.93 -0.29 -30.43 4.67 -6.06 5.84 -1.21 2.26 4.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1825.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 498.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 3 61 86 112 46 14 143 131 28 29 161 190 120 119 193 191 196 141 97 76 170 52 85 31 115 211 34 136 57 68 188 17 204 201 44 62 40 105 78 95 1 166 128 153 38 173 160 19 56 70 64 156 83 197 186 88 158 59 126 27 125 177 96 41 54 63 185 89 127 113 138 121 66 73 106 99 114 171 208 104 132 172 183 179 72 133 90 175 174 48 109 37 165 103 129 210 77 117 6 189 50 25 74 11 81 209 184 49 207 137 107 123 111 53 10 203 178 212 134 169 67 159 100 194 139 43 130 9 82 163 23 187 87 145 151 149 192 98 51 164 69 181 116 168 21 16 144 148 135 24 15 180 47 93 167 79 45 84 124 147 108 140 182 94 33 176 58 150 71 65 80 8 206 60 118 35 122 155 157 154 92 36 5 32 7 20 198 91 142 75 195 39 162 152 205 18 42 13 4 55 146 101 26 199 22 110 30 102 200 202 2 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 -0.66 11 -0.66 12 0.33 15 0.27 16 0.27 17 0.27 18 0.27 19 0.57 2 -0.18 20 0.27 25 0.42 26 0.3 27 -0.14 28 0.3 29 0.28 3 -0.18 30 0.3 31 0.3 32 -0.15 33 -0.15 34 0.57 35 0.2 36 0.18 37 -0.15 38 0.18 39 -0.14 4 -0.18 40 0.18 41 0.18 42 -0.15 43 -0.15 44 -0.15 5 -0.56 6 -0.57 7 -0.57 79 0.15 8 -0.81 80 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 6 27 32 33 36 37 38 rings 6 39 40 41 42 43 44 rings 6 5 11 25 26 28 29 rings 6 8 17 18 21 22 24 rings 6 9 12 13 14 15 16 rings 44 1 0 1 0 0 0 0 1 1