7678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 10 6 3 6 11 12 4 5 7 13 8 14 10 9 15 9 16 17 18 19 20 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.9146 1.2324 -0.1875 -0.856 -0.8469 2.2459 -2.1838 -2.1748 -2.8431 3.6992 1.4222 1.4259 -0.3528 -0.3367 -2.7041 -2.6882 -3.8769 4.3262 3.9445 3.8924 0.104 -0.0259 -0.016 1.196 -1.2187 0.0164 1.2055 -1.2091 0.003 -0.0552 0.8328 -0.9271 2.1399 -2.1696 2.1492 -2.1453 0.0103 -0.007 0.7889 -0.9982 -1.3673 0.9498 0.4933 0.3202 0.2391 -0.1856 -0.1069 -0.1881 -0.3611 0.2066 1.6051 1.5442 0.5129 0.3679 -0.2423 -0.3868 -0.694 -0.688 0.8558 0.7237 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001DFE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.2313 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 16128657448512001883 12716758 59 18341613681025203634 12897270 3 18413671322407868590 12932764 1 18411140238261757992 13024252 1 17748547047979047915 14325111 11 18409445852093716816 15775835 57 18040715822841198396 16945 1 18411411813428528531 20201158 50 17632578244935160854 20653085 51 16298103207022577639 21040471 1 18267293236639404369 21061003 4 16558755641300956290 23402539 116 18271230656076064316 23552423 10 18189048870759894353 23559900 14 18272364236381340826 2748010 2 17978212079195834011 29004967 10 16343985814354199098 3248919 1 17418380185783945112 369184 2 18413670209905830971 5084963 1 17385719214091860227 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 199.93 4.92 1.21 0.9 3.1 0.01 0.11 0.03 0.63 -0.89 -0.05 0.35 -0.01 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 407.684 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 116 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 9 8 10 11 12 2 13 3 4 6 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 10 0.06 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 0.2 3 -0.14 4 -0.15 5 -0.15 6 0.45 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 3 4 5 7 8 9 rings 10 0 0 0 0 0 0 0 1 3