6155526 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 4 12 7 13 7 5 8 9 6 10 7 11 1 1 1 1 2 1 1 1 2 1 1 1 5 4 10 6 11 7 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -3.0618 2.4906 1.8201 -2.222 -0.8388 0.2408 1.5712 -2.6311 -2.2381 -0.7421 0.1636 -3.9511 3.3971 0.2065 -0.8941 1.27 -0.3332 0.2193 -0.5467 0.0782 -0.053 -1.4247 1.2993 -1.6257 -0.1607 -0.53 -0.5785 -0.2355 0.0318 0.434 0.2933 0.089 -0.0341 1.4099 0.3501 0.3712 0.0111 -0.4371 -0.3248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005DED0600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.9097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 18041287641996862651 12932764 1 17676205775567136731 14390081 3 18040147427275310677 20096714 4 18340211898447474112 21040471 1 18264494073171406314 29004967 10 18410580595180005434 5460574 1 8142087554651343707 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 126.45 4.1 0.93 0.66 1.51 0.11 -0.01 -0.03 0.56 -0.52 0 0.21 -0.01 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 234.071 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 4 6 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.68 10 0.15 11 0.15 12 0.4 13 0.5 2 -0.65 3 -0.57 4 0.42 5 -0.29 6 -0.14 7 0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 7 anion 7 0 0 0 1 1 0 0 1 1