25533881 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 16 16 8 7 7 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 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 12 14 14 14 14 15 15 15 17 17 17 18 19 19 20 20 21 10 13 18 21 16 11 13 13 16 32 7 8 12 22 9 23 24 10 25 26 11 27 28 11 29 30 31 15 16 35 36 17 33 34 18 37 38 19 20 39 21 40 41 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 6 7 8 12 22 1 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 -1.2974 2.7145 1.0109 -1.5285 0.6244 -5.0717 -5.2207 -4.01 -3.9048 -2.8026 -2.7466 -6.4137 -0.6873 2.8246 3.9069 1.3991 3.7613 3.9512 5.0301 4.839 3.6214 -4.7412 -5.5398 -6.0038 -3.7478 -4.4204 -3.9815 -3.7362 -6.805 -6.3128 -7.1549 1.0822 4.8916 3.869 2.9501 2.9678 2.7967 4.5246 5.9173 5.558 3.2209 0.9251 1.7415 -2.896 -1.2803 -0.8248 1.0243 -0.5148 1.4408 -1.2038 0.5733 -0.6346 1.684 -0.5505 -1.9134 -1.9262 -1.9463 -0.8236 0.5815 1.1082 2.4822 2.9534 1.3769 -0.8926 -0.7899 2.4957 1.3364 -2.2813 -1.0626 1.3544 2.774 1.4348 -0.1108 -1.8664 -2.8937 -2.7896 -1.0381 -0.9281 -0.9928 0.5406 3.0941 3.9512 -1.1933 0.8885 0.2198 0.148 -0.8379 0.4485 0.5203 -0.5994 0.9257 -0.4815 0.1843 0.1382 -0.5538 -0.9794 0.1049 -0.4555 1.1646 0.6487 -0.0267 -0.3516 0.0878 1.4356 -0.4604 1.2368 -0.4565 -1.6119 0.7437 2 -0.8302 0.1108 0.9047 -1.3989 -0.3738 0.6215 -1.627 -1.6232 1.6761 1.9361 -0.2769 -0.8805 -0.0232 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01859DB900000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.3655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.44 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045977 3 18334580113885456763 11595378 159 16515676706815591173 12403259 415 18113897109277995047 12616971 3 18059282189078117879 12633257 1 18187910786389672514 12925494 130 18266453209883455737 13402501 40 18408040715067739024 13878862 14 18267282288583631621 14251764 38 18270122297185436929 14251764 75 18193560201835800268 14341114 176 18334298651698650585 151778 21 18338513166142314232 15342168 16 18342455962814056430 15348495 7 18260553311944696779 16760501 71 18410860966893790657 17349148 13 13912327858775188057 17810953 82 18412824694608302984 17844677 252 18270407079317879619 1813 80 16298386872580471653 18785283 64 18408039615640487892 19784866 170 18335140912186785461 20465049 17 18411429427664487572 21033650 10 14332864685000280203 21315764 268 18189331286714446021 21315764 371 15792009034328714688 21365058 113 17985287187618452038 21792934 111 18113910321832397113 21859007 373 17169256058773881853 23227448 37 18342453785345200423 23559900 14 18266460910205533302 2637199 183 18339928242281504756 3411729 13 18408604786308240060 34797466 226 17989216936491232639 397830 11 18335717052723017755 474 4 18342174462294518546 49207404 50 18334858359247026042 5104073 3 18261967280008887195 633830 44 18412538808410159262 7808743 9 18049160261907166532 8272917 22 18342458127920594124 960060 61 10807933795203528274 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 424.04 13.8 3 1.03 9.76 0.14 0.02 7.31 -2.44 -3.47 0.09 -0.12 -0.04 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 862.757 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 11 105 42 109 7 83 205 162 185 170 92 23 49 63 173 139 82 91 166 157 123 135 186 168 180 110 171 72 98 52 163 156 177 13 179 193 65 64 122 158 146 94 116 137 2 10 38 189 6 145 113 20 104 119 143 160 97 155 73 114 78 16 101 181 68 167 136 191 24 48 80 112 120 203 70 154 85 204 66 132 175 59 121 147 176 196 188 1 15 76 46 198 151 88 96 161 144 31 127 201 75 50 187 118 102 39 45 149 89 134 90 131 81 182 43 99 138 14 199 12 197 195 93 27 95 5 140 174 148 86 107 40 106 26 8 152 55 141 61 129 69 19 17 44 153 142 71 165 125 77 62 35 21 74 33 200 54 164 150 169 100 206 60 130 172 103 159 32 124 178 28 184 53 87 183 133 194 111 34 18 58 117 108 202 51 25 67 4 36 47 22 128 126 37 9 56 29 30 57 79 41 190 84 192 115 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 10 -0.14 11 0.05 13 0.44 14 0.06 16 0.57 17 0.18 18 -0.14 19 -0.15 2 -0.08 20 -0.15 21 -0.11 3 -0.57 32 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.49 8 0.18 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 5 donor 5 1 4 10 11 13 rings 5 2 18 19 20 21 rings 6 6 7 8 9 10 11 rings 21 1 1 0 0 0 0 0 1 3