3057042 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 16 8 8 8 8 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 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 15 3 4 5 13 12 31 7 9 12 13 8 14 15 10 11 16 10 17 18 19 20 12 21 22 23 24 25 26 27 28 29 30 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 9 12 13 3 1 8 7 10 11 16 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 2.3482 0.6801 3.4898 2.3185 2.5109 -0.2366 -1.6563 -2.3373 -0.3423 -1.7959 -1.6834 -0.2715 0.9454 -1.8973 -2.0723 -3.4288 0.2869 -0.1656 -2.3676 -1.8416 -1.7115 -2.1026 0.992 0.9693 -1.5208 -1.4015 -2.9688 -1.9152 -3.1366 -1.5048 3.5126 -0.1847 1.9457 -1.1854 -0.3333 1.1232 -0.2689 -0.6535 0.4081 -0.3838 0.0592 1.7467 1.2436 -0.9784 -0.4305 -2.108 0.4337 0.3185 -1.3987 -0.7572 0.911 2.5003 2.1404 -0.861 -2.0382 0.5243 -1.209 -0.4725 -2.4143 -2.2522 -2.8093 -2.0882 0.0667 -0.5581 -0.5338 1.5137 -0.5502 -0.0121 -0.5129 0.3954 1.5261 1.8053 -0.0278 -0.2538 -0.6271 -2.0186 -0.2129 0.3507 2.0801 1.897 2.2591 2.4926 0.7625 -0.9562 -1.7129 -0.3605 -2.3953 -2.61 -2.2446 0.8238 -0.4317 -0.8353 -0.1379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002EA59200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.4079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12605394406196590385 12524768 44 18334863796480365956 12932764 1 17458060460924118694 13024252 1 16950855725566619987 14817 1 7851874939766165703 15001771 113 18126569161277160951 15775835 57 18060425711573067376 16945 1 18337382764739947645 19868273 325 18409166597615312572 20525323 117 18271231777120401124 22344851 262 18271807869768739349 23419403 2 16548546718760647281 2748010 2 18263641925647483108 369184 2 17458062655446535785 5084963 1 18131070420184252366 528886 8 18411978057395090375 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 289.07 3.94 1.72 1.51 3.04 0.03 0.27 -0.86 -0.11 -0.49 -0.39 -0.51 -0.05 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 611.669 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 1.38 11 0.06 12 0.45 13 0.11 2 -0.57 3 -0.68 31 0.5 4 -0.65 5 -0.65 6 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 14 15 hydrophobe 4 1 3 4 5 anion 7 6 7 8 9 10 11 12 rings 15 2 1 1 0 0 0 0 1 2