205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 5 16 8 17 8 6 14 15 6 7 10 8 9 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 10 3 1 6 4 5 8 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -1.7106 0.9758 2.0214 0.4053 -1.3544 0.0664 -1.5255 1.1216 0.1453 -2.0741 -1.3273 -2.5518 -0.8762 1.3076 -0.2745 -1.607 1.6641 -1.1847 -1.6811 0.1505 1.8669 0.188 0.4488 0.5514 -0.3398 0.1699 0.7709 1.6097 0.3376 -0.0531 2.0515 2.4357 -1.4093 -2.1843 0.3581 0.131 -0.7007 0.5743 0.2043 0.7285 -1.2654 -0.03 1.7857 0.7921 -1.4579 -1.5856 -1.9078 1.0115 1.0777 1.2985 -0.354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000CD00000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.7234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.585 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 14742860278748308017 18185500 45 18270121205962491394 21040471 1 17751616811345107861 24536 1 18193275195867535578 29004967 10 18272373078769385426 5943 1 14016913490613803873 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 142.05 2.2 1.48 0.98 0 0.04 -0.2 -0.32 -0.58 0.15 0.3 -0.22 0.18 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 265.499 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 8 4 19 13 11 15 12 21 16 1 14 22 10 6 23 5 18 20 3 7 2 17 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.68 14 0.36 15 0.36 16 0.4 17 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.28 6 0.33 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 8 anion 8 2 0 2 0 0 0 0 1 1