1641 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 17 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 3 4 5 8 27 28 10 23 24 8 9 10 16 17 18 11 12 19 20 13 21 14 22 15 25 15 26 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 8 9 10 16 3 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 4.703 -1.9591 -3.04 -2.7888 -0.6736 -2.881 -0.8914 -1.7671 0.5282 -1.5257 1.4109 0.8871 2.711 2.1872 3.0993 -0.8296 -1.3237 -2.7605 -1.5763 -0.9179 1.1164 0.2118 -3.5113 -2.899 3.4108 2.4748 -3.3089 -3.0082 -0.7301 -1.3653 -2.2702 -0.7331 -2.0286 2.3687 1.1942 0.0492 0.7069 1.9078 0.6388 0.3477 0.1914 -0.0997 -0.1778 1.9486 -0.3447 0.4107 1.2965 2.7831 0.9227 0.3718 1.5737 2.8537 0.1351 -0.3887 -3.1308 -1.2983 0.4368 -0.0005 -0.7775 1.2255 0.3476 0.346 -0.5762 -1.1101 -0.3191 0.6364 -1.3768 0.9636 -1.1415 1.1991 0.1465 -1.3751 -2.0337 -1.3953 1.5382 0.8967 -2.3825 1.8095 0.2582 -0.55 -1.9714 2.2068 -0.3915 1.9964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000066900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.8593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.556 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17824236375752319549 11769659 78 18334005108338448790 124424 183 17417521398757572680 12500047 106 18269267963665103728 13538477 17 18261399922670427021 14289901 80 18341042008705354440 14617773 55 18189067523676494092 15279307 12 18189333468114649346 15906896 17 18261965050715313649 16752209 62 18334564755388186047 16945 1 18343026600721949269 19049666 15 17416420761468446748 19422 9 17822587056960087192 20279233 1 17418090975682066572 20361792 2 18196369445211330975 21501502 16 18338240461404309156 22112679 90 18114473300774234988 232386 152 18335706061200106300 23402539 116 18200863012000936941 23526113 38 17202481091971345444 23559900 14 18129658575046936906 23598291 2 17894642435037627052 2748010 2 16888341664761295804 276578 36 17981616970038224169 427121 178 17554082890527331057 568465 68 17132119082313236950 6992083 37 18041565732666204748 77492 1 17894635846420676892 81228 2 18341335569509117145 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.82 6.11 2.03 1.27 4.64 0.22 0.1 1.56 -0.63 -2.61 -0.11 0.14 -0.08 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 573.301 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 10 7 8 5 2 6 9 3 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 0.27 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 2 1.24 21 0.15 22 0.15 23 0.36 24 0.36 25 0.15 26 0.15 27 0.5 28 0.5 3 -0.77 4 -0.77 5 -0.7 6 -0.99 7 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 2 3 4 5 anion 6 9 11 12 13 14 15 rings 15 1 0 1 0 0 0 0 1 1