135309 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 26 8 4 6 8 11 5 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 8 6 11 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 1.274 1.2278 0.826 -0.541 -1.7483 1.9449 -3.1207 1.1263 3.2848 -4.2739 0.7776 -0.5418 -0.6841 -1.7259 -1.6407 2.0643 1.668 -3.2726 -3.1395 3.6528 4.0331 3.205 -5.2268 -4.307 -4.1738 1.467 1.8314 1.4016 -0.4355 -0.8885 -0.1127 -1.3822 -0.595 1.0099 -1.0876 0.2587 -0.495 -0.8101 -1.9506 -0.1524 0.9446 -1.3127 -2.4188 -1.6306 -0.6013 -0.0917 -1.8173 -1.148 -0.1331 0.2629 1.2927 2.7539 -0.948 1.2762 -0.2457 0.2992 -0.2454 0.2243 0.2309 0.1191 -0.4379 -0.2726 -1.3418 1.3941 0.0627 -1.3418 0.0271 1.3124 -0.0028 -0.0952 1.3272 -0.173 -0.1124 -1.5279 0.0963 -1.3667 0.072 -0.6763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002108D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.7119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17846780672126392366 12932764 1 16008738143972748719 13922767 16 18342450422601643467 14325111 11 18337390543390041743 14648413 74 17897174717242145085 14993402 34 17988929955034268966 18186145 218 18261101972937341807 18410436 195 18130786720451328000 20339313 130 18335993007780613573 20653091 64 18409736161739060242 20671657 1 18338241590716749701 20711985 327 15913326888289871299 21040471 1 17907295803622749480 23380061 81 18187372051461891541 3248919 1 18115578396191570947 5084963 1 18408604764469211819 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 194.06 5.91 1.57 0.85 5.8 0.57 -0.09 -1.27 0.73 -1.2 0 -0.24 0.26 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 352.531 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 124.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 27 63 12 40 55 49 46 56 34 41 35 24 43 38 14 26 62 51 58 36 33 23 50 13 60 53 37 8 17 57 18 59 28 29 54 25 48 30 52 2 61 21 32 3 9 42 20 11 39 47 15 44 16 4 6 31 45 19 22 5 10 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 2 -0.57 26 0.5 3 0.06 8 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 9 hydrophobe 3 1 2 8 anion 5 3 4 5 6 7 hydrophobe 10 1 1 0 0 0 0 0 1 1