6994527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 5 16 6 17 8 19 9 6 7 10 8 11 9 12 13 14 15 18 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 10 1 1 6 2 8 5 11 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.0568 0.5898 2.9436 -2.8749 0.0858 0.683 -1.3423 2.1426 -2.2844 0.7002 0.1009 -1.7571 -1.3658 2.2574 2.5179 -0.2859 0.923 -2.4297 3.8603 -1.9187 1.6175 0.0479 0.9187 -0.7365 0.4282 -0.4464 0.2328 -0.1436 -0.9395 0.5863 -1.3191 0.395 -0.6421 1.1184 -2.641 2.355 -0.9698 -0.0709 -0.3627 0.4245 0.3876 -0.4045 0.4392 -0.3673 0.9022 -0.7764 -0.2425 1.324 -1.2829 1.42 1.6029 -1.4234 -1.2994 0.1908 -0.1146 -0.9602 0.0858 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006ABA5F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.5029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18340197583706559607 14390081 3 18408321077584519093 15310529 11 17460048489568671668 21040471 1 18335704987147169166 23235685 24 18040151808147292461 24536 1 16985499270988895114 29004967 10 18059868271867410516 5084963 1 17749387130570623487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 161.74 3.68 1.35 0.85 0.04 0.2 0.04 -0.83 -0.35 0.12 -0.04 -0.02 0.02 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 298.877 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 101.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 25 8 18 10 13 4 3 12 21 1 19 17 23 15 14 24 5 9 22 7 6 20 16 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.68 16 0.4 17 0.4 18 0.06 19 0.4 2 -0.68 3 -0.68 4 -0.57 5 0.28 6 0.28 7 0.06 8 0.28 9 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 9 2 2 0 0 0 0 0 1 2