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-7.0944 -5.5502 3.6162 -4.8153 -7.7246 -7.4171 -7.7176 3.0039 4.9941 -2.6638 1.5757 -1.1778 3.808 1.0323 0.7422 -0.3444 -0.6345 5.7091 1.3094 0.1867 3.3289 4.3092 0.9722 0.9729 3.2715 3.3364 -5.3125 -5.1539 -5.1684 -5.007 -7.401 -8.8181 -7.4607 -6.8966 -7.1495 -8.4919 -7.3144 -7.5066 -8.8057 -3.0468 -3.0096 -2.8708 5.5237 3.3944 1.6671 1.1493 -0.7538 -1.2737 6.7863 1.0037 1.8463 0.4636 1.8204 -0.5883 -2.4223 2.8599 2.3361 3.7472 3.7725 0.3657 0.3269 -0.3294 -0.6558 -0.9916 0.6851 1.4589 -1.3596 -0.3442 -1.5361 -1.4043 -1.4898 -2.3734 -0.8084 -2.0427 -0.8511 -2.0855 -1.4037 3.4347 2.4037 1.7267 2.3046 4.743 3.2863 4.0985 4.45 0.0866 1.337 -1.6744 -0.4157 -1.7867 -0.9441 -1.2914 1.5893 -0.1353 0.8584 2.4463 1.2718 1.5015 0.3579 -2.5598 -1.3374 0.4331 -3.2078 -0.3123 -2.5142 -0.3816 -2.5865 -1.4621 -1.3218 -2.0782 -1.9606 0.0946 0.1186 0.3908 -0.017 0.9904 1.1966 1.3031 -0.3928 -0.5525 -0.6497 0.3644 -0.7462 1.0802 -1.2764 0.0557 -0.8352 0.9614 0.2841 0.7239 0.5511 1.4223 -0.6343 1.6422 -0.4144 -0.3001 -0.9407 -0.0041 1.9002 0.5341 1.0746 2.092 2.2856 0.5483 -1.5981 -0.3774 0.1736 1.4149 -0.067 -0.6868 -1.7664 1.4154 1.7538 1.2127 -1.0255 -2.3351 -1.1546 0.3091 0.7666 2.021 -1.3738 1.1107 2.1525 -1.5258 2.5326 -1.1366 -0.4164 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032FD22400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.2172 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18271802441985280936 10675989 125 18340488988110582776 10763959 59 18334012809214804033 11456790 92 18188213087741819145 11578080 2 18196646513672843500 11621639 179 18408880720091915468 1200032 147 15647916936371166446 12107698 1 18201717323972313493 12156800 1 17900795203602346296 12166972 35 18334296427100614093 12623949 98 9871481927590692032 13134695 92 18411702102037053950 13150687 139 10735300113530116506 13583140 156 18122078751584560370 13878862 14 18262784246801632629 14170010 4 18407758131905037626 14294032 229 17558004844156010617 15183329 4 18060424608330974785 15326921 28 16975321267845357136 18335252 114 18339917130905821663 20715895 44 18272085058289091217 21033648 29 17749393723356102771 21304303 172 18126572224142640338 21344244 78 18118944920349914034 22122407 14 18341907264453673641 221357 26 18335419037020219045 22224240 67 7853560297501948530 22956985 138 11166570226320720676 23419403 2 18190437473248784188 23559900 14 17822294604131884019 23576562 1 18270964677483847847 249057 3 18410856555556630959 2838139 119 18187083949783277175 3388396 114 17845100734614172473 4066623 53 18059850654239539841 44317340 157 18340488976005544595 513532 50 17917997208683714196 57359948 33 15338849616709397905 58902169 19 17988916765616789351 6081469 158 18201720610091825794 6086070 43 18270975646814477531 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 553.39 17.74 3.7 1.51 46.1 3.75 0.23 0.13 4.38 -5.15 -1.23 -0.34 0.56 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1146.787 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 318.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 21 132 89 58 205 136 164 49 189 2 170 145 42 176 159 91 45 92 54 206 53 125 79 182 35 24 27 217 180 43 127 141 104 134 156 196 110 33 70 209 185 115 99 82 157 72 103 98 190 109 61 60 131 66 128 107 22 86 123 6 188 174 151 95 25 171 77 135 3 96 200 102 213 17 29 194 4 204 57 121 15 147 101 116 62 26 38 183 84 143 14 39 211 210 214 75 37 64 90 117 160 11 46 168 19 150 120 47 87 199 5 100 169 118 165 207 148 67 137 153 152 197 172 187 50 40 8 68 122 179 184 186 178 41 112 59 154 81 146 193 140 93 44 203 126 144 216 32 201 139 34 76 23 175 83 51 30 202 74 215 195 97 106 7 133 218 124 221 138 88 105 65 69 52 48 198 55 212 129 177 158 31 13 166 219 130 108 181 113 12 78 18 28 220 119 36 161 155 167 192 10 208 162 191 20 94 71 173 111 73 16 56 114 85 80 9 149 63 142 163 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 1.45 13 -0.01 14 0.27 19 -0.15 2 -0.65 20 0.41 22 -0.14 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 3 -0.65 4 -0.85 5 -0.9 50 0.36 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.36 8 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 acceptor 4 11 15 16 17 hydrophobe 5 4 7 8 9 10 rings 6 21 22 24 25 26 27 rings 6 6 13 18 19 23 28 rings 28 0 0 0 0 0 0 0 1 1