70751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 8 17 10 7 10 13 7 15 16 9 10 7 8 9 11 12 14 1 1 2 1 1 1 1 1 1 2 1 2 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 -2.9726 3.1189 1.0915 -0.9505 1.2982 -0.8855 -0.2803 -2.3393 0.0169 1.9026 -2.4903 -2.8449 1.5284 -0.4706 -1.9559 -0.4272 -2.8882 0.674 0.0096 -1.0087 -2.1911 1.348 0.1957 -0.997 0.4769 1.3725 0.1201 1.3741 -0.3424 -1.9169 2.352 -2.2213 -3.0463 -0.1506 -0.7892 -0.2511 -0.0824 0.0759 0.0827 0.2602 0.0888 0.4632 0.2431 -0.0912 1.0722 0.9845 -0.21 0.3787 0.1821 -0.0616 -1.2979 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001145F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.6724 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.8 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14325111 11 18410857655035999529 15310529 11 16950282897130499568 16945 1 18412269423639383240 21040471 1 18411138056101964280 23235685 24 18412826867323437728 23402655 69 18195512707164349757 23552423 10 18045504368095053898 2748010 2 18197221570880609324 29004967 10 18334868177204687241 5084963 1 18202843240657890921 528886 8 18339640049358842809 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 179.11 3.57 1.63 0.67 0.17 0.63 0.02 -0.69 0.58 -0.25 -0.07 -0.23 -0.06 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 368.61 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 102.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.68 10 0.84 13 0.37 14 0.06 15 0.4 16 0.4 17 0.4 2 -0.57 3 -0.54 4 -0.9 5 -0.66 6 -0.12 7 0.21 8 0.42 9 0.38 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 1 5 donor 6 3 5 6 7 9 10 rings 10 0 0 0 0 0 0 0 1 9