44153187 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 16 16 8 8 8 8 8 8 8 8 7 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 2 2 2 2 3 3 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 24 24 25 25 26 27 28 29 30 31 5 7 8 26 6 9 10 27 22 43 23 44 45 46 16 17 34 14 18 22 15 19 23 20 24 21 25 18 28 19 29 32 33 26 35 27 36 30 31 28 37 29 38 30 31 39 40 41 42 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 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 38 39 40 41 42 43 44 45 46 -6.9868 6.9864 -2.1755 2.1757 -6.9421 6.941 -7.1705 -7.916 7.1704 7.9157 0.0012 -2.8318 2.832 -3.847 3.847 -1.2854 1.2857 -1.5563 1.5565 -5.1225 5.1223 -3.1224 3.1225 -3.5566 3.5565 -5.3936 5.3934 -2.2837 2.2838 -4.3954 4.3955 -0.7798 0.7802 0.0005 -5.8995 5.8991 -4.3213 4.3211 -2.0841 2.0844 -4.5987 4.5986 -2.5621 2.5622 -7.7798 7.7783 1.4834 1.4838 1.6034 1.6021 2.3766 2.3777 2.411 0.3839 2.4109 0.3847 -2.7284 -0.3448 -0.3453 -1.0336 -1.0336 -2.1618 -2.1624 -0.9225 -0.9234 -0.4559 -0.4556 0.9014 0.9007 -2.28 -2.2797 0.783 0.783 -2.8392 -2.8393 1.4603 1.4599 -0.4081 -0.4094 -3.7446 -0.9831 -0.9825 -2.8274 -2.8267 -3.8048 -3.8048 2.4292 2.4286 2.435 2.4337 2.8465 2.8484 0.0131 -0.0136 -1.6286 1.6301 1.3817 -1.3817 -1.0936 0.2214 1.0935 -0.2228 0.0001 -0.3598 0.3602 0.346 -0.3463 0.1145 -0.1144 -0.4663 0.4669 0.4526 -0.4531 -0.9384 0.9393 0.9244 -0.9252 -0.1288 0.1287 0.8083 -0.8089 -0.8231 0.8237 -1.0287 1.0299 0 1.0027 -1.0038 1.4717 -1.4731 1.266 -1.2671 -1.2721 1.2729 -1.9519 1.9537 1.6045 -1.6042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1B96300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.6196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.363 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040718065114560539 10165383 225 18410855460128174799 10835480 77 18412825784970411266 11409948 8 18261121807655380843 11595378 159 16733255759985182047 12013929 29 17842002079187559225 12342043 65 8862939455138307991 13383665 225 18115887341352288062 13402501 40 18410571790423162886 13726171 33 18262524822425136808 14394314 77 18200320910051834265 14931854 50 17775291547106418936 15183329 4 15913611661564126977 15351339 4 18200024024452169881 16126227 98 18410577297130412153 17899979 129 18130515119293642631 18608769 82 18410013277725203731 19611394 137 17679314215129781947 2026 5 9078850575513541788 20691028 202 18339640174182380720 21033648 144 18409441458843690735 21033648 29 18270387417189681616 21033650 10 13973700411547277995 21223535 225 16916803863418570960 21307412 95 11527935760997346853 22122407 14 17704079469463382217 221357 26 18129943351851172031 24771293 8 18334858304061421541 3504750 166 11025804198239285539 3918712 181 18190171305272538957 4073 2 18261397770871037835 4093350 32 17418097572392962086 465052 167 10737281347378053226 5104073 3 18114181921550608467 58260988 393 16009020653952383892 6608658 132 16128386913481782995 7808743 9 18261388996568934050 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.73 21.84 3.31 1.14 0.01 0.98 0 -19.9 0 0 0 0 -0.43 1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1300.244 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 12 2 6 11 7 13 3 9 8 14 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 1.49 10 -0.65 11 -0.6 16 0.1 17 0.1 18 -0.15 19 -0.15 2 1.49 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.01 27 -0.01 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 45 0.5 46 0.5 5 -0.68 6 -0.68 7 -0.65 8 -0.65 9 -0.65 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 16 1 10 acceptor 1 11 cation 1 11 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 7 8 anion 4 2 6 9 10 anion 6 12 14 16 18 24 28 rings 6 12 14 20 22 26 30 rings 6 13 15 17 19 25 29 rings 6 13 15 21 23 27 31 rings 31 0 0 0 0 0 0 0 1 2