17124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 6 11 18 11 5 6 7 11 12 13 8 9 14 10 15 10 16 17 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.1128 3.5417 1.9736 -0.1598 1.2634 -0.8583 -0.7893 -2.1861 -2.1171 -2.8155 2.2603 1.4774 1.4511 -0.2584 -2.7443 -2.6071 -3.8493 4.1886 -2.5379 0.2389 0.3664 0.1666 0.1065 -0.9817 1.4107 -0.8858 1.5064 0.3582 0.2516 -0.817 0.9248 2.3153 -1.771 2.475 0.433 0.3322 0.135 0.2421 -1.3947 0.4679 0.9203 0.0945 0.4247 -0.322 0.0081 -0.3653 -0.2109 1.4679 1.6281 0.7097 -0.6163 -0.0263 -0.6898 -0.4894 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000042E400000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.7434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11789779605484855235 12716758 59 18412824715750492410 12897270 3 18413386527395207277 13024252 1 12612748034315228073 14325111 11 18410853222603298424 14614273 12 18262510382465122845 15775835 57 18113899338334697460 161256 15 17327465129911496651 16945 1 18341322336683041217 20201158 50 17632579357410701364 20645476 183 18040436619886479950 20653085 51 17676499349261037372 20871998 184 18127977609691808175 21028194 46 18187083927474776049 21040471 1 18339633452246702723 23235685 24 18408879616564290385 23402539 116 18270949219928093660 23552423 10 18121213174045594003 23559900 14 18273210890467889274 2748010 2 18339364041833386207 29004967 10 15985104123820954632 305870 269 18189613835042583850 369184 2 18273496775342252280 528862 383 18044369427129449491 7364860 26 17982728571714088591 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 216.51 4.1 1.87 0.89 2.04 1.19 0.12 -1.13 0.63 -0.7 -0.14 0.32 -0.08 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 440.293 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 126.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 12 16 6 4 15 17 14 7 8 3 1 5 9 10 13 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.15 11 0.66 14 0.15 15 0.15 16 0.15 17 0.15 18 0.5 2 -0.65 3 -0.57 4 -0.14 5 0.2 6 0.18 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 4 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 6 4 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 1