6416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 6 3 4 5 6 8 9 10 11 12 13 14 15 16 7 17 18 19 2 1 1 1 1 1 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 17 18 19 -1.4085 0.6339 1.0228 1.0984 1.3246 -0.8946 -1.7765 0.6423 0.6214 2.1117 0.7177 0.7451 2.1917 1.0632 1.0272 2.4154 -2.8231 -1.6573 -1.5454 1.2701 -0.0455 -0.8193 -0.8061 1.3292 0.149 -1.0773 -1.8463 -0.3362 -0.8788 -1.833 -0.3144 -0.8634 1.9183 1.911 1.2267 -0.7684 -1.6298 -1.7153 0.0078 0 -1.2658 1.2487 -0.0203 0.015 0.0144 -1.2477 -2.1641 -1.3736 1.263 2.1622 1.2954 0.8665 -0.9005 -0.0432 0.098 -0.9196 0.8694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000191000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.4515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 9470987497274944478 16714656 1 17697885026499108900 20096714 4 18336268955029101049 21040471 1 17978510832441029933 24536 1 18059571352188407377 29004967 10 17914917527837195555 5084963 1 18191868035890881924 5943 1 14422917140036242094 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 2.07 1.4 1.07 0.72 0.3 0.01 -0.01 -0.03 -0.03 0 -0.44 -0.43 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 253.059 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 2 0.06 6 0.45 7 0.06 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 2 1 1 acceptor 4 2 3 4 5 hydrophobe 7 0 0 0 0 0 0 0 1 2