330573 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 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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 4 25 3 5 8 12 4 13 14 6 15 7 16 17 7 9 18 10 11 19 20 21 22 23 24 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 3 5 8 12 1 1 4 1 6 3 15 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 -2.1419 0.9423 0.0981 -1.3686 0.3835 -1.9196 -1.1125 2.3845 -3.4049 3.3553 2.784 0.8542 0.1466 0.4901 -1.4602 0.8183 0.6596 -1.5395 -3.742 -3.7036 -3.9329 3.1152 3.3131 4.3873 -2.1071 3.8326 2.0873 -1.8923 0.1374 -1.073 -0.8981 1.4104 0.4829 1.5113 -0.0597 0.6665 -0.058 -0.2274 0.2527 -1.2413 -1.9931 -1.0933 2.286 1.4865 2.4901 0.3436 1.7127 0.0787 -0.8617 0.8974 -0.2065 -1.7066 -0.3685 -0.2328 0.3069 -0.3546 0.0535 -0.3643 0.3024 -0.088 0.227 0.0025 -0.2163 -1.1409 1.2719 -1.4446 1.1384 -0.4005 -1.4394 -0.1967 1.3609 0.4307 -1.2067 -0.0908 0.5413 -1.8446 -1.6741 -0.8058 1.2611 1.5138 2.1028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00050B4D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.1738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18272080638846650120 12716758 59 18342459184123963090 12932764 1 17748824120440375788 13538477 17 18186801378946112994 14128692 85 18263654024649574764 14911166 2 18412543193640054373 14993402 34 18260271819424048469 15219456 202 17775001328008615072 15310529 11 16805322167259012949 15775835 57 17821733827415589956 16945 1 18410854330646909889 20201158 50 17989208118522297694 20279233 1 17704068495552979758 20645464 45 17846483838546688554 20645476 183 17895204310864368430 20711983 138 17846506889499002962 20715346 28 17846497088394325850 20871998 184 18202003273909165127 21040471 1 18267867168491943920 22802520 49 17987253156910129886 23235685 24 18340484474209853349 23402539 116 18200858587841698037 23402655 69 18053081949606920845 23552423 10 18043531831007290493 23559900 14 18342459227949173628 2748010 2 18196646513377580805 369184 2 16153428328768021740 5084963 1 17988085495707325608 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 5.03 1.49 0.93 0.82 0.18 -0.04 0.02 0.48 -0.95 -0.16 0.79 0.02 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 436.669 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 5 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.14 11 -0.3 18 0.15 2 0.14 25 0.4 26 0.15 27 0.15 4 0.42 5 0.14 6 -0.28 7 -0.29 8 -0.28 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 6 2 3 4 5 6 7 rings 11 2 2 0 0 0 0 0 1 1