54688430 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 16 8 8 8 8 8 8 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 2 2 3 3 6 6 7 8 8 9 9 10 10 11 11 11 13 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 24 4 5 8 10 13 14 12 34 21 24 14 9 25 12 14 15 16 12 13 17 18 19 26 20 27 22 28 23 29 21 30 21 31 23 32 33 35 36 37 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 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 -1.0545 3.3815 0.6773 -0.4406 -1.517 -5.678 1.816 -0.0614 1.2133 -2.4373 2.8377 1.5157 3.7348 2.1273 -2.4658 -3.4978 3.2648 5.0155 -3.5547 -4.5868 -4.6154 4.5464 5.4209 -5.642 -0.5307 -1.646 -3.4924 2.6109 5.6899 -3.5113 -5.4093 4.8598 6.4129 -0.2115 -4.8091 -5.6379 -6.5647 1.9191 1.3126 -1.4382 1.7341 3.2317 -1.7636 2.9687 1.2631 0.8049 0.8204 -0.9716 -0.4846 -0.0462 1.7949 -0.3319 1.1043 -2.3031 -0.4045 -1.2002 0.2359 -0.9162 -2.6771 -1.7294 -2.9231 0.6719 -0.5753 1.992 -3.0709 0.3372 -2.0777 0.4613 -3.714 -2.0261 -1.0633 -3.5829 -2.6569 -3.4825 0.2163 0.3655 -1.2881 1.5179 -0.1934 -0.0987 0.1765 -0.9816 -0.5738 0.124 -0.3395 -0.7581 0.2053 0.0131 0.9096 -0.7366 -0.4317 0.6315 0.8348 -0.8114 -0.0257 -0.008 0.5199 0.7322 -1.6777 1.5797 -1.3626 -0.8387 1.049 1.4708 -1.4847 -0.0921 0.8467 -1.3886 0.4662 1.7946 0.5464 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03427AAE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.5144 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.721 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18269818910149972858 108634 29 17968947516304783938 11796584 16 18187074014827400539 11963148 33 18047465913808853562 12166972 35 17749113313394358711 12363563 72 18336839610137793257 12403259 226 18409444778210065661 12633257 1 18197792015436138801 13083527 12 18413110580131278780 13140716 1 17911228748463512560 13544653 18 18410297999306592029 13955234 65 17982733279441662665 14178342 30 17843416084919926688 14251751 18 18335702758518357811 14341114 328 15123504839317010251 14790565 3 17688873455585651148 14848178 5 18409164389812302762 14866123 147 18195531398793255177 15196674 1 18410012126198909325 15352361 1 18409729534456796651 15927050 60 17767120174958864156 17492 89 18409449184756262282 200 152 18201712921087308341 20028762 73 18273212010500773582 20261772 1 17988917869101734702 20567600 70 18409164428693998370 20645477 70 18261671583599198657 21033648 29 17416381205004351842 21033650 10 16660635220895656621 21267235 1 18342741772283421038 221490 88 18410573976820304316 22393880 68 17895182290983617147 23559900 14 18336817624327318793 26918003 58 18341326700132644981 3004659 81 18040432200412241303 3421961 26 18339923826243092129 439807 62 18187649154631854603 463206 1 18264773332225346771 465052 167 18341617040032611518 5104073 3 18273214166489161296 5283173 99 18189043210389274149 5718773 13 18336260232457490315 5924683 9 18268710519796387585 59554788 248 17632290125760348412 76465 3 18408886230555385529 9709674 26 18261115222547323297 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.56 12.48 3.28 1 3.9 0.29 -0.03 -11.05 -1.39 0.5 -0.3 0.25 -0.01 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 987.691 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 3 6 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 1.45 10 -0.01 11 0.03 12 0.05 13 0.08 14 0.71 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.42 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.65 5 -0.65 6 -0.36 7 -0.57 8 -0.75 9 0.21 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 10 15 16 19 20 21 rings 6 11 13 17 18 22 23 rings 6 2 9 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 3