2477 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 26 26 27 27 28 15 16 15 16 17 20 21 22 23 24 25 25 26 25 27 9 10 13 14 11 29 30 12 31 32 12 33 34 35 36 15 37 38 16 39 40 18 41 42 19 43 44 20 45 46 47 48 23 49 50 24 51 52 53 54 55 56 28 57 28 58 59 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 3.4964 3.8622 3.6732 -2.524 -5.2619 -6.9627 -7.4998 6.4504 6.7803 7.8567 7.9245 8.6094 5.5741 5.7519 4.1607 4.3531 2.314 1.2706 -0.1567 -1.1698 -2.8788 -3.4936 -4.2731 -4.9078 -6.6189 -8.279 -8.7995 -9.2519 5.9316 7.1291 8.3629 7.8476 7.5384 8.6197 9.6714 8.545 5.9972 5.502 5.6737 6.3244 2.241 2.1059 1.3403 1.4927 -0.321 -0.2253 -1.0876 -0.9249 -2.214 -2.8391 -3.4798 -3.2332 -4.5135 -4.2754 -4.9788 -5.5874 -8.5385 -9.4905 -10.3009 1.8204 -2.1009 -0.0817 -0.9008 -0.0902 1.3323 -0.5443 -0.1 0.7141 -0.3369 1.6391 0.969 0.6685 -1.419 0.8783 -1.2335 0.1131 -0.5535 -0.3711 -1.0788 0.5231 -1.6359 0.7275 -1.504 0.2437 1.6249 -0.1941 0.8906 1.2811 0.0503 -1.1453 -0.6114 2.6214 1.7993 0.7858 1.6168 1.6548 0.1251 -2.0346 -1.9951 -0.2911 1.1874 -0.1458 -1.6249 0.7089 -0.7597 -0.7013 -2.1481 1.104 0.9624 -1.2708 -2.7011 1.7947 0.464 -2.0201 -2.0114 2.4952 -0.831 1.1483 1.1085 -1.397 -0.2355 0.0122 0.0867 -0.7254 0.6878 0.1742 -1.089 0.7495 -0.6797 0.51 1.1659 -0.1298 0.6699 -0.6705 -0.7289 0.1618 -0.3646 0.5348 -0.0248 0.8339 -0.6226 0.2639 0.0143 -0.7741 0.5957 -0.1274 -1.484 -1.8906 0.2062 1.8096 -0.384 -1.5102 0.3175 1.3918 1.389 2.1167 0.7751 -0.8672 -1.7458 -0.8008 1.1781 0.244 -0.4072 -1.3882 1.5626 0.5605 -0.6684 0.981 1.8699 0.8595 -0.5413 -1.688 -0.7022 0.9585 -1.3671 1.1375 -0.1838 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000009AD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.681 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040715874802552249 10162869 55 17774994713590122549 10299344 5 13984663650735087123 10904742 90 17530963579514810819 11135609 127 18337953519398714420 11135926 11 15574708115194584107 11315181 36 18131636686659444123 11607047 141 17676475118331914256 12089408 11 17240483623667489059 12664476 115 18410849971245042153 12838862 33 17632285788412876730 13673619 4 7853574599843628671 14118638 360 17274831203120217954 14123256 10 12463571781426840861 14150022 121 18260827047818381213 14251764 18 18334574659128921198 14251764 46 18410573989446418432 14933364 13 18410575101848222857 15183329 4 18060140929107470971 15419008 47 18409161100258471789 15461852 350 18130786806730657823 15510794 2 18410298007738927166 15840311 113 17095246939170877908 1754911 235 15626223515930724769 1818759 1 12607402209203059309 19315958 150 18411142424316449670 20157964 124 17846500313883337846 21033648 29 18339911731984023312 21150785 3 14333407852871808403 21267235 1 8574713503029329078 22224240 67 15502375634005201329 232437 2 18113337505130769514 23576562 1 16486394625151491761 246663 6 10953458522483524019 249057 3 17346595304957866829 4073 2 18187369856491595218 4325135 7 14692573216898727169 4339292 15 17988637567722591895 44280117 145 18341612664558390879 504579 68 15770057233018797607 5385378 56 17241039916606751467 5758199 1 16950280711076477579 59682541 35 17312825991802651513 636775 72 18336827482322190381 67123 10 18334576850205852615 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.58 33.69 1.65 1.01 26.12 0.1 -0.02 -11.37 1.03 -0.13 -0.16 -1.01 -0.02 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1131.185 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 76 84 38 17 52 22 44 35 42 71 98 3 79 99 33 34 7 74 32 56 18 14 64 82 104 59 11 41 66 67 25 102 73 21 92 89 68 6 75 55 63 94 87 29 10 46 101 31 47 54 57 62 16 88 12 105 19 5 103 15 93 97 96 50 91 9 83 65 40 100 4 72 13 28 48 27 61 26 23 20 39 86 51 49 77 70 85 43 36 78 24 69 30 81 60 58 90 45 37 2 53 95 8 80 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.57 17 0.3 2 -0.57 20 0.27 21 0.27 22 0.27 23 0.37 24 0.37 25 0.72 26 0.16 27 0.16 28 -0.15 3 -0.42 4 -0.81 5 -0.84 57 0.15 58 0.15 59 0.15 6 -0.62 7 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 7 acceptor 4 5 6 7 25 cation 5 8 9 10 11 12 rings 6 3 8 13 14 15 16 rings 6 4 5 21 22 23 24 rings 6 6 7 25 26 27 28 rings 28 0 0 0 0 0 0 0 1 1