54684641 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 10 11 11 12 12 12 13 13 14 8 25 7 4 6 7 5 9 8 11 12 15 16 10 10 13 17 18 14 19 20 21 22 14 23 24 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 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 23 24 25 -1.1649 3.0662 1.2063 -0.2218 -1.0158 2.0208 1.8471 -0.349 -0.8494 0.9817 -2.4105 2.1388 -2.235 -3.0146 1.6195 3.029 -0.2982 1.4817 -3.0499 2.6159 1.1796 2.7617 -2.7024 -4.0938 -0.601 -2.9981 -0.9641 0.4423 0.5688 -0.5853 1.6429 -0.7923 -1.8953 1.8263 -1.9849 -0.4414 2.422 1.9457 0.8135 2.2561 1.357 2.7481 -2.9464 -1.3098 1.8102 2.7559 3.3093 2.9238 0.9023 -3.7899 -0.2121 0.1485 0.225 0.1547 -0.0128 0.3961 0.1185 -0.0811 0.2344 -0.0336 -0.1268 -0.8974 0.136 -0.0495 1.2103 0.7184 0.3877 -0.0942 -0.2696 -1.6713 -1.2994 -0.7443 0.2023 -0.1321 -0.2505 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03426BE100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.6873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.32 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18051130298348024211 11471102 20 18051125892139112805 12423570 1 14800055267655509047 12696612 119 18194689167852523489 13140716 1 18338796831014061811 13380535 21 18195258920970734264 13380535 76 18340760537548694616 14614273 12 17901089043082837869 15219459 52 18409168800838563844 16945 1 18338798918473454363 193761 8 18339078323312871090 20511035 2 18272641390024884998 20588541 1 17833270818036605657 21501502 16 18339359798210479926 22802520 49 17912950527647786772 2334 1 18123187071889196394 23402539 116 18126551328805407558 23419403 2 14650276937403079882 23463225 33 17975692784207819906 23552423 10 18409728422355873957 23559900 14 18272377426489794038 241688 4 17258219566625384939 2748010 2 18196091264126480374 2897 32 18339922589207854801 5084963 1 18059288773357544649 5255222 1 18125158487842997745 528886 8 18195800769807924211 53812653 166 18126839400482093640 7364860 26 18342738503291134112 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 3.9 3.06 0.69 0.13 0.66 -0.05 -1.22 -0.08 -0.38 -0.35 -0.13 -0.18 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 582.81 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.7 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 -0.14 11 -0.15 13 -0.15 14 -0.15 17 0.15 18 0.15 19 0.15 2 -0.57 23 0.15 24 0.15 25 0.45 3 -0.48 4 0.12 5 0.03 6 0.3 7 0.62 8 0.05 9 -0.15 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 4 1 1 donor 1 2 acceptor 6 3 4 5 7 8 10 rings 6 4 5 9 11 13 14 rings 14 0 0 0 0 0 0 0 1 3