4962538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 7 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 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 5 6 14 6 7 13 21 22 7 9 8 10 13 15 16 11 17 12 18 12 19 20 2 1 1 1 2 1 1 1 1 1 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 20 21 22 3.707 0.1081 0.1486 3.5208 -1.1644 0.8546 -1.1134 2.2803 -2.3204 -2.2753 -3.4675 -3.4474 3.1691 0.4334 2.4687 2.5487 -2.3334 -2.27 -4.3918 -4.355 3.1988 4.1152 -1.3629 1.1123 -1.1069 1.2867 0.7062 -0.006 -0.6828 0.0898 1.4129 -1.427 0.6563 -0.7385 0.06 2.0694 1.0148 -0.7404 2.4955 -2.5111 1.1643 -1.2993 2.1543 1.3677 -0.9001 0.425 0.5417 -0.7028 0.1146 0.6722 0.1942 1.037 -0.2188 -0.0714 -0.4798 -0.4081 -0.2037 0.4624 1.5959 1.7015 -0.2739 -0.0184 -0.7436 -0.6165 -0.2862 -1.521 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004BB8EA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.0094 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18409175406672306180 11206711 2 18336248107721862301 11769659 78 16486960834757990735 12032990 46 18342739641404538195 12186901 62 18335423422313664799 12932764 1 17313378998468711628 13296908 3 17774996907943864090 14325111 11 18408601457070217256 14993402 34 17821444660089070671 15775835 57 17530964683273666132 16945 1 18337938057093630555 18186145 218 17967249788962727286 200 152 17346598547895545606 20201158 50 17988366970831917990 20279233 1 17774994709221412378 20281407 28 17775566467830997730 20281475 54 18060423546640719679 20361792 2 15267340712895299856 20645476 183 17894349985982118474 20645477 70 17561082488691618694 20653085 51 18260275122274900448 22485316 2 17489582376876224126 23402539 116 18335692854587173140 23403322 49 17844817988458386742 23552423 10 18189044296525207603 23559900 14 18343297059941060400 2748010 2 17977087287295575859 42 15 10952056653953837644 7364860 26 18054504974322528728 93112 12 18410015416455107534 9882013 296 7853273333604201214 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.44 6.93 1.51 0.9 2.64 0.1 -0.02 0.57 2.22 -0.06 0.2 0.48 0.02 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 541.98 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 7 4 5 8 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.38 10 -0.15 11 -0.15 12 -0.15 13 0.38 14 0.27 17 0.15 18 0.15 19 0.15 2 0.03 20 0.15 21 0.37 22 0.37 3 -0.57 4 -0.8 5 -0.15 6 0.01 7 0.23 8 0.24 9 -0.15 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 5 1 1 acceptor 1 2 donor 3 2 3 6 cation 5 2 3 5 6 7 rings 6 5 7 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 5