71464721 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 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 6 8 7 20 9 10 11 12 13 25 7 14 15 16 17 9 18 19 11 21 22 13 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 8 1 18 9 19 3 2 1 10 3 21 11 22 4 2 1 12 4 23 13 24 5 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 3.6176 6.0891 0.0586 -3.4289 -6.9848 4.7126 6.0081 2.4285 1.2577 -1.0691 -2.2888 -4.6149 -5.7857 4.6566 4.6877 6.8711 6.0345 2.4831 1.2018 6.9271 -0.9303 -2.4352 -4.5664 -5.8944 -7.6793 -0.05 -1.1771 0.4834 -0.4151 0.1168 0.7628 0.0791 0.5012 -0.0723 -0.1868 0.2624 0.1346 -0.4389 1.7446 0.8902 0.6869 -0.1084 1.4503 -1.021 -1.5888 -1.1256 1.2003 1.0831 -1.3836 -0.4917 -0.2659 0.4084 0.1539 -0.2116 0.2076 0.1388 -0.2538 0.078 -0.1933 -0.1718 0.1178 0.1317 -0.1397 -0.3473 1.2289 0.0334 -1.3318 0.5938 -0.7093 0.1365 -0.6901 0.6358 0.6487 -0.6525 -0.0999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442771100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.2097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.452 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12091667 2 18186519913303031469 12714333 28 10879992462619218142 13533116 47 18335134259667650730 1420 363 17530686506525760187 14251764 46 18409728465015208227 14729087 3 14979962437371076611 17834076 25 18411982468426691149 187816 3 15864069875398691485 20281389 69 18343301470086977169 20621476 8 17531242821393058261 20645477 70 18201724994794525630 20767249 213 9871747996461435747 220451 1 13984659261273508905 23035841 295 18114179739759332411 23402539 116 17775562057263588421 23521765 1 18341895198962058701 42788 4 18413389843083586005 8209 1 18410293618281662141 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 238.19 18.38 0.79 0.62 4.74 0.06 0 2.02 0.76 -0.67 0.05 -0.1 0.01 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 448.519 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 146.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 11 18 17 5 8 15 2 7 6 13 3 20 14 12 16 21 10 19 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.07 11 -0.07 12 -0.07 13 -0.07 18 0.15 19 0.15 2 -0.68 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.15 4 -0.15 5 -0.53 6 0.28 7 0.28 8 -0.07 9 -0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 13 0 0 0 3 3 0 0 1 2