8663 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 8 19 3 4 6 5 7 8 12 9 13 10 14 11 15 9 16 11 17 18 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -3.4337 0.2372 0.4495 -1.077 -0.6586 1.3454 1.7637 -2.1662 -1.9575 2.6442 2.8529 -1.2573 -0.519 1.206 1.9506 -2.7977 3.4926 3.8643 -4.0626 -0.7444 -0.6252 0.7741 -1.1204 1.6368 -1.4879 1.2694 -0.2487 1.1273 -0.9785 0.3975 -2.194 2.7158 -2.567 2.3413 1.8166 -1.6566 0.7934 -0.0024 0.0003 0.0001 0.0002 -0.0001 0.0001 0.0001 0.0001 -0.0003 -0.0003 -0.0001 -0.0001 0 0.0002 0 0.0001 -0.0003 -0.0002 -0.0002 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000021D700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.5971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.249 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411127039542459744 11206711 2 18335985268107160772 11471102 20 18410288121140183293 12032990 46 18410300219699409867 12897270 3 18410011030945299636 12932764 1 17274813662420890292 14128692 85 18412268302700294284 14325111 11 18410856546781495296 16945 1 18410856585525689860 17844478 74 18113627785048698257 17990270 104 18339925905186396926 193761 8 17762336912039463459 19973954 147 18339362950774419508 20201158 50 18408039619487094747 21040471 1 18410575106523037248 21501502 16 18338238158911123520 23402655 69 18267848512030015917 23463225 33 18335700512123471690 23552423 10 18261115136363166606 23559900 14 17406273227787964750 241688 4 18263645065326832720 2748010 2 18338796689290358940 369184 2 18411135805544349881 5084963 1 18343584023142137840 528886 8 18339637953256514242 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 4.23 1.69 0.61 0.71 0.17 0 -0.63 0 -0.09 0 -0.03 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 486.133 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 119.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 -0.15 11 -0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 donor 6 2 3 4 5 8 9 rings 6 2 3 6 7 10 11 rings 11 0 0 0 0 0 0 0 1 3