169019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 5 15 6 16 7 17 8 18 6 7 9 8 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 9 1 1 6 2 5 8 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.8369 0.8002 -3.0665 3.0757 -0.6881 0.6948 -1.8206 1.8415 -0.799 0.7932 -1.7721 -1.8104 1.8043 1.8421 -0.2712 1.6806 -3.1004 3.1038 -1.1843 1.1704 -0.0057 0.0295 -0.3404 0.3273 0.6837 -0.6804 -0.9774 0.977 1.3726 1.2624 -1.3654 -1.2616 -1.9636 1.5829 -0.5 0.5282 -0.8461 -0.8584 0.3016 0.2935 0.297 0.2907 0.2614 0.2603 1.1827 1.1685 1.1102 -0.6672 1.1127 -0.6665 -0.7145 -0.8372 1.1384 1.1279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002943B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.2336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14325111 11 18131070394340439819 16714656 1 18412823551624372984 21040471 1 18060145327375586087 24536 1 17824815882787938976 29004967 10 17675927568970776608 5084963 1 18407762529993681865 5460574 1 9295285040818684112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 3.79 1.02 0.78 0.04 0.01 0.09 -0.01 -0.64 -0.01 0.22 0 0 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 256.342 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 90.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 14 2 11 3 10 15 12 9 5 4 8 6 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 15 0.4 16 0.4 17 0.4 18 0.4 2 -0.68 3 -0.68 4 -0.68 5 0.28 6 0.28 7 0.28 8 0.28 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 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 8 2 2 0 0 0 0 0 1 1