3085372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 4 10 9 10 7 9 9 10 15 8 16 17 8 11 12 13 14 1 1 2 2 1 1 1 1 1 1 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 0.6461 0.1732 2.8729 -0.1857 1.8407 -3.8164 -1.5711 -2.4177 0.5612 1.8966 -1.9179 -1.6345 -2.066 -2.3263 2.623 -4.1603 -4.3765 1.093 -2.3212 1.3626 -0.0482 -0.7149 0.5854 0.1546 0.4118 -1.1625 0.6395 -0.7606 0.9833 1.3115 -0.4227 -1.3043 -0.2611 0.7072 0.2829 -0.0487 -0.2032 0.3299 -0.2301 -0.1905 0.6775 -0.5605 0.0109 -0.0683 1.1714 1.3911 -1.0775 -1.2653 -0.4894 0.2611 -1.0331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F143C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.1335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18408884005783652670 12897270 3 18411136914041603141 14325111 11 18409729590481334033 14390081 3 18333449824769892485 20645477 70 18268986493605801007 21040471 1 18339644559127062602 23235685 24 18409444816896107897 23402655 69 18341322311256408437 23552423 10 18125725586892809507 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 173.24 4.36 1.58 0.68 3.16 0.86 0.02 -2.03 -0.66 -0.81 -0.06 0.18 -0.03 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 346.668 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 11 10 3 4 12 5 7 8 6 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.19 10 0.78 15 0.37 16 0.36 17 0.36 2 -0.57 3 -0.57 4 -0.32 5 -0.49 6 -0.99 7 0.3 8 0.27 9 0.69 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 6 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 5 1 4 5 9 10 rings 10 0 0 0 0 0 0 0 1 3