8051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 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 6 6 7 8 8 8 7 3 4 9 10 5 11 12 6 13 14 7 15 16 17 18 19 8 20 21 22 2 1 1 1 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 20 21 22 -2.282 1.6347 0.2981 2.8128 -0.8995 4.1422 -2.2278 -3.4785 1.7089 1.6753 0.2534 0.2407 2.7296 2.7916 -0.8863 -0.8505 4.2081 4.9704 4.2717 -3.4729 -3.5257 -4.358 -1.2917 0.4676 -0.2792 -0.506 0.6658 0.23 -0.0617 0.7753 1.1001 1.1319 -0.9383 -0.9292 -1.1541 -1.1544 1.2741 1.336 0.8615 -0.4849 0.8654 1.3739 1.4256 0.1256 0.0115 -0.035 -0.0447 0.0074 -0.0568 0.057 -0.0003 0.0609 -0.9278 0.8368 -0.9209 0.8377 0.8876 -0.8762 -0.9679 0.8086 0.9487 0.0852 -0.8249 0.975 -0.816 0.0662 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F7300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.0115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18413389821698381328 12932764 1 17240751900299324380 14325111 11 18410855469034652974 20719005 15 18410575084953190283 23402539 116 18131343091042593397 3248919 1 17131844169682349764 5460574 1 9367345938050446356 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 158.77 7.01 0.97 0.61 3.01 0.14 0 -0.58 -0.22 -0.48 0 0.03 -0.02 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 281.053 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 41 8 24 4 40 13 22 5 39 21 34 31 17 2 26 15 27 30 9 16 38 12 11 6 7 10 29 36 25 19 32 14 3 18 37 35 23 20 28 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 5 0.06 7 0.45 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 6 hydrophobe 4 2 3 4 5 hydrophobe 8 0 0 0 0 0 0 0 1 3