9833984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 9 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 8 8 3 4 7 6 16 8 14 15 7 8 9 10 11 12 13 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 2 7 8 9 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -1.9019 1.0385 -2.1353 -2.8836 3.2964 0.8686 -0.3887 2.106 0.7671 -0.2856 -0.5166 1.9978 2.2412 4.1066 3.2039 -1.5171 -0.1144 -0.4879 1.4257 -0.7333 0.3846 0.1251 -0.4433 -0.1566 1.2006 -1.531 -0.0323 0.2865 -1.2369 0.2291 1.3948 2.0169 -0.4537 -1.2975 -0.0234 0.4294 0.1119 -0.0894 0.5627 0.76 -0.2766 0.6549 1.5707 1.7556 0.8776 0.7103 0.0135 -0.5036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00960E0000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.7623 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 12897270 3 16487248863664884288 12932764 1 17846488249298876770 14325111 11 18186796963661704066 14390081 3 18341043060323586184 15310529 11 18201435857089405511 23235685 24 16558751234421982035 29004967 10 17346321500692500579 5460574 1 13758358890214146714 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 144.49 4.54 0.93 0.89 0.95 0.02 0.1 0.04 -0.54 -0.33 -0.08 -0.06 -0.19 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 251.447 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 24 5 15 21 2 23 6 18 22 12 3 7 16 17 19 8 14 9 10 4 11 13 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 5 cation 1 5 donor 8 1 1 0 0 0 0 0 1 1