60193047 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 16 9 8 8 8 7 7 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 3 3 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 4 5 6 16 25 12 35 9 10 13 9 10 11 26 12 27 13 28 14 15 29 30 17 18 19 31 32 33 34 20 36 21 22 20 37 38 23 39 24 40 25 41 25 42 2 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 8 9 10 11 26 1 1 9 6 8 12 27 1 1 10 6 13 8 28 2 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 4.0505 -5.1853 0.331 4.5202 3.9373 2.5525 1.993 0.418 1.4314 1.5267 -0.1421 1.5802 1.7856 -1.5137 0.7581 5.0463 -1.9851 -2.4656 0.2868 -1.0847 -2.9711 -2.8788 -3.89 -3.7977 -4.3033 -0.3674 1.3305 1.4516 2.3052 1.93 1.8333 6.0751 5.0011 4.6896 0.4628 -3.0509 0.9876 -1.4515 -2.6594 -2.4938 -4.2836 -4.1195 -1.4406 -2.8467 0.032 -1.6223 -2.5477 -0.6081 1.1735 -0.3709 -0.8354 -0.6549 1.0796 -0.0048 0.36 1.3304 2.1403 -0.187 2.6416 0.2458 3.4516 3.7022 -0.3527 -0.2005 -1.3972 -1.2449 -1.8433 -1.1318 -1.9052 -1.6625 -0.4785 1.0151 1.9951 -0.5527 0.7216 -0.0061 0.5496 2.8562 4.2779 4.7233 -0.0172 0.2544 -1.8636 -1.5929 -0.0428 0.3618 -2.9996 -1.398 0.88 -0.0879 2.815 -0.0108 -1.0685 1.0147 -0.0795 -2.3203 2.0141 -0.0422 -0.1806 0.7211 -0.106 0.0623 -0.2443 -0.207 -1.0918 1.3176 -0.9907 1.4188 0.2646 0.0887 -1.3022 1.4451 -2.9917 -2.1566 -0.2023 0.7566 0.1178 1.7356 -3.8121 -0.0782 -0.3205 -0.256 -2.0781 2.2273 -1.889 2.3959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396791700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.0878 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18056764234848043101 11578080 2 17386546025514859644 12363563 72 18408887364875254979 12553582 1 18266762271376261455 12623949 98 17703799157938070614 12633257 1 16558749052906000623 12714826 92 18129102212787130426 13140716 1 18413112745206486617 13544653 18 18333452040635257694 13583140 156 17842537584257305890 14787075 74 18041847328223622752 17349148 13 17531260430664130058 1813 80 18271540761531415543 20600515 1 18272103728633265259 21452121 199 18336554892482139676 22393880 68 15647052698256244075 23557571 272 18056770827416555460 23559900 14 18336814308564820744 23598288 3 17899162450024993833 463206 1 18187930629186955835 57100710 210 18339642226870377718 57527293 21 18060421279161712318 633830 44 15649045958803647838 6669772 16 17688883350915968900 7970288 3 18408605885477944651 81228 2 18267015060440793705 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.49 8.5 3.32 1.99 0.95 2.77 -0.26 -8.76 1.2 -1.8 0.03 1.06 -0.12 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1027.645 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 4 8 7 10 3 2 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.33 10 0.49 11 -0.11 12 0.28 13 0.38 15 -0.15 16 0.11 17 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 3 -0.68 31 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.65 6 -0.75 7 -0.56 8 0.11 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 19 20 rings 6 18 21 22 23 24 25 rings 25 3 3 0 0 0 0 0 1 1