12423543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 8 9 10 14 15 7 8 11 16 9 12 17 10 14 10 15 18 13 19 20 13 21 22 23 24 15 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 6 7 11 8 16 2 1 7 6 9 12 17 1 1 8 1 6 10 14 1 1 9 2 10 7 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 0.8568 0.8552 2.8854 0.9622 0.961 -1.0902 -1.0908 0.3834 0.3828 1.1037 -2.2155 -2.216 -3.1546 0.6885 0.6882 -1.322 -1.3228 0.8528 -2.7188 -1.8642 -1.8648 -2.7198 -3.8255 -3.7679 -2.7524 2.753 0.0007 -1.7111 1.7113 -0.7828 0.7823 -1.126 1.1263 0.0004 -1.2038 1.2028 -0.0008 -0.6689 0.6691 -1.127 1.1265 0.0003 -2.1106 -1.3983 1.3973 2.1093 -0.001 -0.0009 0.8932 0.893 1.1407 -2.2545 -2.2547 0.8255 0.8255 0.4606 0.4606 1.2552 -0.1163 -0.1164 -0.1165 -0.9479 -0.9479 1.8436 1.8435 2.3236 0.2335 -1.1336 -1.1337 0.2332 -0.9804 0.7926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BD917700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.9364 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.269 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10702982 57 16914784129135312838 12326174 3 18202001023277496219 12423570 1 11158079470390040384 12725867 57 17970337131745812045 13024252 1 14491572510206394552 13132413 78 18187639163693515412 13299463 15 17697920103575974453 13898156 1 16306258525215661592 144361 1 18266766669111205005 14817 1 17183351054005018589 16945 1 18266713883936756971 20511035 2 18119243115111249169 22344851 262 18114452379982877987 23419403 2 16595843177527775592 2748010 2 18055072060655880057 5084963 1 17604418734340665257 5845 1 10774225568629581717 68250623 7 17196270251312449736 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 318.04 3.04 2.6 1.89 1.78 0 1.3 0 -0.53 -0.86 -0.1 -1.11 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 652.901 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.29 10 0.29 2 -0.29 3 -0.29 4 -0.14 5 -0.14 8 0.43 9 0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 6 7 11 12 13 rings 7 6 7 8 9 10 14 15 rings 15 4 4 0 0 0 0 0 1 1