17271409 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 47 48 49 50 51 52 53 54 55 16 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 15 15 16 16 17 17 17 19 19 19 20 21 21 22 23 23 24 24 25 26 28 28 29 29 30 30 30 31 31 31 32 32 32 14 20 25 30 26 31 27 32 18 11 13 34 14 18 19 12 14 10 12 13 11 15 16 20 33 21 35 22 36 18 23 24 28 37 38 39 22 40 41 26 42 25 43 27 27 29 44 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -2.7717 1.5684 0.2666 2.1051 -3.4215 3.2135 -3.0043 -0.7915 1.1722 2.1107 3.3838 -0.2661 1.8805 -2.1031 1.999 4.5554 -1.4412 -2.7017 -4.3013 -1.1835 3.1622 4.4198 -1.1741 -0.5171 0.6742 0.0173 0.9413 -5.3824 -6.1215 1.2184 -0.7298 3.2224 1.5622 3.9646 1.0333 5.5348 -4.5484 -4.1768 -1.0141 3.0819 5.3101 -1.9367 -0.7774 -5.5826 -6.8961 -5.9758 2.0412 0.3217 1.132 -0.3638 -0.8687 -1.6696 2.999 3.5003 4.0668 -2.6124 3.4358 1.6055 2.9778 2.0035 -2.8932 -0.2786 -1.1022 -2.3591 -1.7876 -2.1376 -2.2396 -3.0325 -1.1897 -1.0037 -1.7413 1.6179 1.1324 -0.688 -3.172 -0.6 -0.9643 1.3844 2.3075 2.7637 1.8404 2.5301 -0.674 -1.7423 3.6324 0.8936 2.0932 -3.5977 -3.2871 -0.7091 -2.024 0.0374 -1.6582 -4.1271 0.0049 -0.6394 0.8633 2.4542 0.2646 -1.6672 -2.7012 4.1841 4.253 2.6803 0.7913 -0.121 1.4538 1.164 1.8713 2.5844 0.3948 -1.182 3.0478 1.4961 -1.2702 1.072 -0.7769 -0.2985 0.3828 -0.5213 -0.0662 0.2829 1.3513 -0.2935 -1.6869 -0.721 -0.1843 -0.7826 -1.4209 0.72 -2.3523 -1.875 1.1648 -0.9689 -0.4047 1.7291 0.9443 -0.392 -0.0726 -2.5507 3.7787 1.456 2.2168 1.6216 -2.0864 -0.3501 -2.2042 -1.915 1.1977 -3.2516 -2.4073 1.734 -2.012 0.1187 0.6829 -0.5574 -3.017 -2.6536 -3.0855 4.8057 3.3893 3.8313 1.9901 0.4207 1.947 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01078A7100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.3997 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 16158445293510576844 12166972 35 18114463349551534734 12422481 6 17906690943331183608 133893 2 18338816601022734185 13617811 41 18040992999399730389 14931854 50 18334588927374607614 17492 54 18189341177564965567 20028762 73 16757179282545415055 20600515 1 17841980105453734617 20642791 105 17610884704262178239 20642791 239 18189071900274575254 20642791 35 18412825815589550919 20691752 17 18189599571572186529 20764821 26 17974004252138193503 20775438 99 17767091553018171543 20905425 154 18126557045121769006 22182313 1 18189873427846730597 23559900 14 18263647427532277271 238918 7 17693931204329307034 3298306 158 17837496610604991980 35225 105 17767384804678168846 469060 322 18192443977856389715 5265222 85 17548694540369528608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.97 8.13 4.89 2.56 7.2 1.54 -1.58 -5.51 3.8 -2.62 -0.24 -1.19 1.81 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1351.659 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 35 10 20 3 38 31 9 42 39 33 11 26 8 32 15 19 41 22 34 25 29 14 24 17 23 30 27 28 40 37 2 12 18 36 5 7 21 4 13 16 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 11 -0.15 12 0.23 13 -0.3 14 0.44 15 -0.15 16 -0.15 17 0.09 18 0.54 19 0.44 2 -0.36 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 -0.29 29 -0.3 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.15 34 0.27 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 0.03 7 -0.42 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 1 8 12 14 20 rings 5 6 9 10 11 13 rings 6 10 11 15 16 21 22 rings 6 17 23 24 25 26 27 rings 32 0 0 0 0 0 0 0 1 1