69693092 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 26 36 3 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 04276EA400000002 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 21 66 181 35 194 166 202 54 122 88 41 58 193 50 93 197 158 185 89 51 121 154 108 95 94 14 107 126 55 142 208 80 49 99 24 11 60 48 47 19 105 42 92 78 30 64 71 25 141 63 106 183 114 67 161 140 118 189 7 148 9 98 173 156 100 131 165 199 159 87 84 44 37 137 27 70 149 39 102 207 31 205 52 170 109 38 146 53 160 130 81 5 123 186 10 22 12 175 68 204 77 203 43 101 184 196 206 124 200 125 182 115 192 46 132 17 147 28 139 90 209 69 61 83 111 15 6 91 74 85 113 117 162 110 187 26 191 155 153 179 72 82 150 36 198 145 210 20 195 172 129 144 163 135 180 211 73 18 168 96 34 97 32 143 79 171 164 212 86 1 134 8 75 76 152 16 133 167 157 128 13 201 59 103 56 169 65 177 33 174 112 29 23 40 190 138 127 62 3 176 57 116 188 104 136 151 45 119 120 178 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 0 1 0 1 1