6442265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 10 11 11 12 12 14 15 16 16 17 12 13 13 15 15 16 17 9 11 12 18 14 15 16 11 13 14 19 20 21 13 22 17 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 8 9 12 11 18 2 1 9 8 14 15 16 1 1 10 11 13 14 19 1 1 12 1 13 8 22 2 1 14 9 10 17 26 7 2 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 23 24 25 26 0.3413 3.643 1.9669 -2.1093 -2.8694 -3.1308 1.5591 -0.2278 -0.944 1.4297 0.7031 0.8763 1.9634 0.2232 -1.5366 -2.0914 0.2034 -0.8651 2.1976 1.3643 0.1852 1.2968 -0.8265 -2.7178 -1.7165 -0.6503 2.635 1.1384 0.0681 -1.4501 1.2466 0.6959 -3.4481 1.0662 -0.1628 -0.4491 0.3633 1.7693 0.6639 -1.1429 0.0811 -0.6621 -2.4127 1.8169 -1.1104 1.0563 -0.2487 2.562 0.4432 -1.444 -1.0827 -2.9748 1.3594 -0.2972 1.7848 1.8114 1.0155 -1.6161 0.0752 -0.9276 -0.2687 -0.8653 -1.9453 -0.084 0.0853 -0.2487 1.1231 -1.1754 0.1736 -1.3965 -1.272 -2.4783 -2.6897 -0.7173 1.8579 -0.7382 -2.1139 0.5087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00624D1900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 100.1552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18339100210481893152 10948715 1 18201733828988261336 12423570 1 15589116900963239452 12491281 212 16056339274550246640 13027679 85 17975994063257685222 13132413 78 17333381099400573514 144361 1 17678155265174762898 14817 1 15213284288709508671 15207287 21 17824793759569841103 15309172 13 18336824290290089868 15852999 172 18041263435867215351 16945 1 18261388880240541116 19010151 120 17916849275235576692 20511035 2 17764897713423296897 22112679 90 17631159780525040743 22344851 262 16342607065327583252 22344851 341 17697629630954170640 23236772 104 17846779628570398757 23419403 2 17825125713234014787 23493267 7 17530967960354708004 2748010 2 18262250979177705294 305870 269 18340497693913390627 5084963 1 17417249990698959096 568465 68 18192738810191771465 5845 1 10317713224223692391 81228 2 17183905212155661994 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 362.94 4.09 2.85 1.84 0.37 1.83 0.12 -1.08 -0.13 -1.24 0.78 0.75 -0.26 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 706.395 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.29 10 0.14 12 0.29 13 0.58 14 -0.28 15 0.58 16 0.29 17 -0.01 2 -0.29 26 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 7 8 9 10 11 12 13 14 rings 17 4 4 0 1 1 0 0 1 1