69693089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 27 28 28 29 9 12 14 18 26 48 26 9 13 7 8 30 31 10 11 9 17 15 32 16 33 13 19 20 15 16 34 35 26 36 21 37 38 22 39 23 40 24 25 23 41 42 27 43 28 44 29 45 29 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 8 6 9 17 36 26 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 4.1509 -3.3759 5.3056 5.0433 2.3478 1.9482 0.5269 2.9885 3.0571 -0.1836 -0.0742 3.6537 2.6788 -2.0964 -1.4953 -1.3858 3.7499 -3.9284 4.0946 2.1272 -5.3455 3.5325 2.5614 -5.6206 -6.388 4.7512 -6.9381 -7.7054 -7.9804 2.153 2.0491 0.2744 0.4677 -2.0437 -1.7863 3.6103 -3.3574 -3.9338 4.8523 1.3679 3.8597 2.1355 -4.8171 -6.1869 -7.1522 -8.5171 -9.0062 5.9777 0.5909 -0.9617 -3.2388 -0.9854 0.5205 -2.2417 -1.9 -1.6356 -0.2269 -2.7378 -0.7469 2.0943 1.8545 -1.2697 -2.4227 -0.4317 -2.5306 0.2327 3.3923 2.9547 0.38 4.4633 4.2496 1.07 -0.1737 -2.1211 1.2064 -0.0376 0.6526 -1.8819 -3.3334 -3.638 -0.0867 -3.0787 0.4805 -3.5992 1.1123 0.1914 3.5667 2.799 5.4762 5.0949 1.5039 -0.7158 1.7431 -0.4693 0.7584 -3.0278 1.3678 -0.0429 -1.8393 -1.6415 -0.4751 1.3967 1.013 0.4287 0.3382 0.1534 1.5178 0.6855 -0.2876 0.3037 -0.2012 1.1632 -0.2994 0.5089 0.9895 -0.9794 0.0381 0.2901 -0.6819 -1.1426 0.7812 -1.3115 -1.5801 0.3437 -0.837 2.4142 1.4589 -0.2477 2.1901 -0.8716 1.5914 -0.1583 0.1832 1.6062 1.7472 -1.7405 0.5101 -1.2156 -1.7318 1.7014 -2.4997 0.9218 -1.1777 -2.5221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04276EA100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.0566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.801 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18412261766393085635 10675989 125 18340205301289063753 10763959 59 18261958453524065261 10816530 90 18261116305428137084 11386260 185 18413386518937349877 11991303 11 18059564811871991535 12166972 35 18130509626251562627 12788726 201 18046929091243890758 13533116 47 18273215304840350745 13540713 4 18190194553276235538 13878862 14 18189315975061116621 13944108 23 18261114101677917380 14068700 675 17773602620347966474 14117953 113 18411132559214290528 14556957 393 17703221825083686801 15003188 100 18409729564906631155 15347590 135 11242261774448632870 15439362 3 18194124243137468032 15799311 1 15697998540382300815 15840311 113 18410295822718191197 16988056 13 18410298008450817636 17810953 82 18261951959059292648 18335252 114 18337386054827529335 18365409 1 16916491658262659046 19309040 13 18127974324062965453 20715895 44 18337100263129209048 21033648 29 17675927620705692947 21049683 118 17385994109648582451 21304303 282 17053563538343879644 21716022 299 15409787851495764327 21987440 362 17828214512744873252 221357 26 18336550404388878550 22149856 69 17988372533569259323 23522609 53 17703525341837257529 23559900 14 18273497883708007250 23569914 2 16883799844922371677 23576562 1 18411708715717478566 249057 3 18343021077732415758 2838139 119 18188757432113191133 3388396 114 18130801091107056761 340366 18 18273495667378522518 34797466 226 18342175571050227943 3552219 110 16807548610888712786 376196 1 18050562147706322192 397830 11 18114472270757473051 4066623 53 18264497196303786124 44317340 157 18272652394052889755 508180 173 18191596258913376896 5109719 28 18188212104505758985 53794403 172 18261397818073187733 60123966 16 18413386540411835396 6086070 43 18261399922691832106 9658208 31 17603594053344240331 9849439 229 17898010376149729629 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.07 17.95 4.76 1.46 42.03 3.93 0.25 5.11 5.17 -10.03 0.81 -0.89 -0.39 2.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1253.062 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 22 67 183 35 197 187 205 122 159 125 99 93 92 200 26 100 90 98 51 44 186 156 128 115 202 192 46 49 20 106 42 50 113 107 24 55 82 62 149 158 143 65 9 185 203 177 127 58 54 48 7 89 120 108 95 135 112 68 59 165 72 184 21 132 81 61 28 30 37 161 130 47 142 138 15 79 102 170 74 71 146 86 208 53 206 110 160 23 13 188 154 131 40 87 5 207 52 141 38 94 31 196 116 83 195 140 69 27 64 148 85 78 211 171 101 129 45 166 84 126 29 36 43 153 147 174 210 105 194 133 190 16 60 198 176 163 70 181 201 124 162 150 118 6 10 136 114 172 75 18 88 155 91 96 111 168 80 145 97 173 164 182 76 214 199 8 73 119 167 25 152 1 77 34 144 212 32 109 11 19 179 209 56 169 175 17 103 39 66 33 189 137 134 204 14 139 3 157 178 57 63 193 41 104 117 12 191 213 151 123 121 180 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.08 10 -0.15 11 -0.15 12 0.04 13 0.23 14 0.08 15 -0.15 16 -0.15 17 -0.14 18 0.42 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.71 27 -0.15 28 -0.15 29 -0.15 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.57 6 0.28 7 -0.14 8 -0.09 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 26 anion 5 1 5 9 12 13 rings 6 12 13 19 20 22 23 rings 6 21 24 25 27 28 29 rings 6 7 10 11 14 15 16 rings 29 0 0 0 1 1 0 0 1 1