15615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 3 5 6 7 4 8 9 7 10 11 12 13 14 15 16 17 1 1 1 3 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 1.5692 -3.2416 0.2319 -0.8234 1.864 2.5739 -2.1741 0.1515 0.0324 -0.7583 -0.6944 1.2993 1.6808 2.917 3.5706 2.6043 2.3727 0.029 0.2972 0.4828 -0.5068 -1.2647 1.0191 -0.0566 0.621 1.4608 -0.6274 -1.4974 -2.0781 -1.268 -1.5297 0.7069 1.1772 1.9816 -0.2961 0.2464 0.0841 -0.4033 0.3189 0.0897 -0.0397 1.1713 -0.374 -1.4913 0.0442 -0.1464 1.3997 0.1616 -0.2417 1.174 -0.3938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003CFF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.1534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 18411418410355896405 14325111 11 18411982464295312639 14390081 3 18130786806134571337 20651381 32 18335973169553448861 21040471 1 18265895937722773054 23552333 60 18342176635611066226 23552449 11 18187916227918128858 29004967 10 17822012012231093280 3248919 1 17167866378559000879 5460574 1 8862947173425744349 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 134.09 4.49 1.08 0.65 2.19 0.17 -0.01 -0.71 0.42 -0.79 0.07 -0.01 0.03 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 238.186 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 6 4 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.81 2 -0.56 3 0.27 4 0.2 5 0.27 6 0.27 7 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 1 cation 1 2 acceptor 7 0 0 0 0 0 0 0 1 1