7291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 5 13 4 12 6 14 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 5 6 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.2571 -0.2008 -2.3067 -0.1282 1.341 -0.9624 -0.582 1.8629 1.4118 -0.953 -0.6146 0.2129 3.4353 -2.816 0.6256 -1.4188 0.3874 -0.3683 -0.0458 0.8199 -0.7734 -0.9574 0.6784 1.6266 1.2035 -1.0944 0.7576 1.1623 -0.6447 -0.4731 -0.172 0.4918 0.7789 0.019 1.4038 1.0885 1.5969 0.7583 -0.9445 -1.2914 -0.018 -0.4647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001C7B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.1508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.305 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18340492256463668885 20096714 4 18040156227536712576 21040471 1 18341885286188037186 29004967 10 14261343678500851658 5460574 1 11671781567737661584 5943 1 16190893947119379410 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 115.59 2.81 1.1 0.86 0.19 0.14 -0.04 -0.98 0.42 -0.07 0.17 0.24 0.09 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 192.688 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 9 16 14 15 3 17 13 11 2 8 10 12 6 4 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.41 12 0.4 13 0.18 14 0.4 2 -0.68 3 -0.68 4 0.28 5 0.23 6 0.28 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 4 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 6 1 0 1 0 0 0 0 1 1