222656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 6 13 8 14 9 15 8 9 7 8 10 9 11 12 1 1 1 1 1 1 2 2 1 1 1 1 1 1 6 1 7 8 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.3369 2.1806 -2.8551 2.7099 -2.2695 0.5012 -0.55 1.9019 -1.9559 0.3941 -0.4182 -0.4516 0.3764 3.0912 -3.779 -1.6123 1.3793 0.9762 -0.4634 -0.8782 -0.3036 0.6076 0.1678 0.1265 -0.3696 0.6347 1.6259 -1.5542 1.6758 0.6863 0.1635 -0.5787 0.5515 0.6367 -0.6295 -0.3669 0.2647 -0.032 -0.0092 -1.4542 1.3533 -0.1275 1.1335 -0.366 0.3947 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000365C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.8922 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17632001048543511795 12932764 1 16950279606969221042 14325111 11 18411419531205268876 14390081 3 17632573825471913609 21040471 1 18340770441753887126 23552423 10 18412266094939748999 29004967 10 15936407840537864444 3248919 1 18272930522669691799 5084963 1 18411691093423782160 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 155.87 4.02 1.23 0.72 0.5 0.13 -0.01 -0.7 0.29 -0.08 -0.04 -0.03 -0.02 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 299.345 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 94.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 10 6 12 3 11 7 9 8 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 13 0.4 14 0.5 15 0.5 2 -0.65 3 -0.65 4 -0.57 5 -0.57 6 0.34 7 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 4 8 anion 3 3 5 9 anion 9 1 1 0 0 0 0 0 1 1