72139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 10 6 11 5 11 9 15 11 6 7 8 9 12 10 13 10 14 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.9265 1.3694 -3.4314 3.5912 0.1727 0.2524 -1.0509 -0.8952 -2.2128 -2.1354 2.4136 -1.0971 -0.8444 -3.0455 -3.3018 1.4254 -1.2008 -0.9724 -0.6116 -0.4843 0.9043 -1.1368 1.6802 -0.3637 1.0367 -0.2768 -2.2212 2.7643 1.6312 -1.9365 0.0002 0.0002 -0.0002 -0.0006 0.0003 0.0002 0.0002 -0.0001 -0.0001 -0.0002 0.0001 0.0002 -0.0002 -0.0005 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000119CB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.9041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340194250184203424 11206711 2 18335701607029052181 12032990 46 18410299137425615107 12897270 3 18409445877647314189 14128692 85 18411421725907287388 14325111 11 18410855468792274208 16945 1 18410573946528471940 193761 8 17689997838861713379 19973954 147 18411420596341600368 20201158 50 18410854343452716503 20871998 184 18202282481121856119 21040471 1 18050851018036480140 21501502 16 18411143545102167776 23402655 69 18195508317792097989 23463225 33 18408886230740014756 23552423 10 18260830418622921892 2748010 2 18338514269431470509 369184 2 18412824685495836569 5084963 1 18343301465759964976 528886 8 18338792308539878433 7364860 26 18270120261576523656 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 212.62 4.54 1.64 0.6 0.62 0.41 0 -1.13 0 -0.07 0 0 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 452.261 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 119.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.24 10 -0.15 11 0.86 12 0.15 13 0.15 14 0.15 15 0.45 2 -0.23 3 -0.53 4 -0.57 5 0.08 6 0.1 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 donor 5 1 2 5 6 11 rings 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 3