10419304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 10 18 10 5 5 6 9 7 10 11 8 12 13 9 14 15 16 17 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 7 10 11 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.6634 1.381 -1.9424 -0.8309 -1.3995 0.4554 0.5223 -0.6959 -1.6856 1.5322 0.5435 0.43 1.4446 -0.4421 -1.0781 -2.4665 -2.1593 3.3643 -0.5834 -0.8577 -1.9097 -0.167 -1.1866 0.2795 1.7837 2.077 1.0095 -0.4454 0.0778 2.3278 2.1111 1.9624 3.0903 0.8672 1.2967 -1.0596 -0.592 1.2807 0.1955 -0.0563 -0.6458 -0.6047 -0.3377 0.5236 0.0962 0.1405 -1.6805 -1.2858 0.1531 1.5848 0.3697 0.8511 -0.8524 -0.0978 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009EFC6800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.4013 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.352 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 16675834602658975929 137420 1 12128556759995052084 16945 1 18339079272421580680 18185500 45 18260545597871845506 20653091 64 18120089734996412211 20871998 184 18201723916187710167 21040471 1 17908982110714856468 23552423 10 18189056558635478677 5084963 1 17482260514114206724 54338 74 18265314145442031437 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 178.23 2.58 2.06 0.86 1.21 0.01 -0.13 0.62 0.01 -1.22 -0.09 0.23 0.04 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 359.794 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 105.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 2 8 6 10 9 4 11 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.65 10 0.66 18 0.5 2 -0.57 3 -0.16 4 -0.36 5 -0.01 6 0.33 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 3 1 2 10 anion 5 4 6 7 8 9 rings 10 1 1 0 0 0 0 0 1 1