5862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 13 7 14 7 5 11 12 6 7 8 9 10 1 1 1 1 2 1 1 1 1 1 1 1 1 5 4 6 7 8 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.2268 -1.3649 -1.1766 -0.4351 0.1262 1.4925 -0.869 0.2375 2.189 1.4157 -1.2936 0.2095 1.3385 -1.9919 1.1231 1.1718 0.4956 -1.9834 -0.6592 -0.5194 0.3716 -0.5515 -1.2704 -0.6634 -2.1083 -2.7023 1.8238 1.8374 0.0436 0.9125 -1.2446 0.1592 0.4341 -0.2399 -0.0649 1.5201 0.1485 -1.3235 0.6947 0.486 -0.6762 0.5574 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016E600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.3598 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20096714 4 18269280071109144560 21040471 1 18410018723511379512 23552449 1 18052253191941322440 24536 1 18271805752613586920 29004967 10 17326342021416917915 5084963 1 17749401321021289146 5943 1 12354312687961778279 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 131.19 2.36 1.58 0.9 1.69 0.47 0.12 -0.75 0.04 -0.42 -0.19 -0.26 -0.23 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 231.349 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 7 3 6 4 8 5 9 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 11 1 -0.41 11 0.36 12 0.36 13 0.18 14 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.33 6 0.23 7 0.66 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 2012.02.08 5 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 7 anion 7 1 1 0 0 0 0 0 1 1