6119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 16 7 4 14 15 5 6 7 8 9 10 11 12 13 1 1 2 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 1.4749 1.5781 -1.0991 -0.6173 -1.132 -1.1128 0.9083 -2.2265 -0.8255 -0.7371 -0.7182 -0.7942 -2.2072 -0.7491 -0.7422 2.4545 1.1817 -1.0797 -1.4059 -0.0225 0.7316 0.6483 -0.0536 0.7077 1.7837 0.2975 0.146 1.6958 0.6326 -1.9302 -1.8701 1.1341 -0.0103 -0.0068 -0.051 0.002 -1.2289 1.2846 0.0105 -1.2836 -1.2108 -2.1553 2.1759 1.3382 1.3462 0.7497 -0.8852 -0.0265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017E700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.0761 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20096714 4 18129964294143329952 21040471 1 15648167457096632885 24536 1 18131630075807956962 29004967 10 17461444903748563243 5943 1 10370010150674053481 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 127.34 1.86 1.26 1.09 0.56 0.22 -0.05 -0.04 0.01 0.08 0.05 -0.59 -0.29 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 237.176 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.65 14 0.36 15 0.36 16 0.5 2 -0.57 3 -0.99 4 0.33 7 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 7 anion 3 4 5 6 hydrophobe 7 0 0 0 0 0 0 0 1 1