4969559 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 16 8 8 7 7 7 6 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 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 26 26 27 12 19 25 49 25 9 13 21 12 20 28 8 11 12 14 29 30 15 16 11 17 18 31 22 32 33 25 34 35 17 36 18 37 38 39 20 23 24 40 41 42 28 43 44 26 45 27 46 27 47 48 1 1 1 1 2 1 1 1 2 1 3 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 7 8 12 11 10 31 3 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 3.6007 1.0364 -0.2325 -5.0805 3.4164 -7.7272 1.3439 0.738 -3.6835 -0.9353 0.5211 2.7572 -5.9773 1.2421 -3.1567 -2.8283 -1.7749 -1.4465 5.0426 4.7452 -5.6387 -6.1164 6.3431 5.7884 0.5969 7.357 7.0855 -7.0169 0.9483 -0.3565 0.9261 -5.6806 -6.9728 2.325 1.0013 -3.7646 -3.1886 -1.3758 -0.7901 -5.365 -5.3108 -6.7337 -6.5095 -5.1477 6.5625 5.5874 8.3707 7.8868 0.61 0.5565 4.7765 3.9181 -0.727 -1.1298 -0.5957 -0.0378 1.3241 -0.7995 -0.9432 -1.0192 -0.2965 -1.0986 2.4373 -1.218 -0.453 -1.2904 -0.5253 -0.2533 -1.1192 -0.2934 0.0371 -0.131 -1.8888 3.7638 -0.904 -1.7721 -0.3177 1.5789 1.315 -2.001 -2.0413 -1.3222 2.5675 2.1958 -1.5067 -0.1228 -1.6192 -0.2525 -0.9797 0.7215 -0.2633 0.9267 0.3342 0.5447 -2.5702 -0.8245 -2.3654 5.6298 1.3718 -1.0033 0.6707 -1.0974 -0.5711 2.9688 0.0515 0.3754 -0.9204 -0.5709 -0.3857 0.1712 -0.0209 -0.543 0.3014 -1.9665 0.4771 -1.7907 0.8837 -0.173 -2.3629 0.9874 1.3988 -0.7322 -0.2171 0.8274 -0.2243 2.0943 1.4227 0.3292 -0.6288 0.4564 -0.4296 -0.4547 -1.5848 1.1515 -2.9357 1.4332 -2.6131 -3.1718 -2.6144 -2.3309 0.4791 1.4021 2.2197 -1.554 1.2112 -0.6561 -0.7744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004BD45700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.0733 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18270130019372812634 102385 1 17759523665733067242 11007060 377 11891341945598564711 11331351 85 17988648462645879240 11545043 162 17240757407280724469 11646440 116 18407760330843864802 12166972 35 18059005198426727881 12236239 1 16917061178972586966 12516196 113 18410284826990275910 12788726 201 18116417168928742170 13590594 115 18410011022783464393 13673619 4 17675925417429538255 13914758 101 16559032687982268299 14251764 18 17346874568195471910 14849402 71 18191595344238661101 15021287 119 18342453773098134223 15081414 286 18339068419430094588 15131766 46 14690284142134831346 15198563 99 18264763273554462660 15775530 1 17465669287837117594 15840311 113 17059792013964555763 15849732 13 17917422146753609655 17980427 23 17418373623322161373 1813 80 18201444683748248820 18365409 1 18049431548478576197 20567600 254 10159698006133683588 21054139 6 7925624493294773465 21641784 216 18336836312658510772 21774942 28 14476697256176020003 21792961 116 17967806099208464914 21792965 96 17844549720933404792 21927370 108 18335423422662207448 23175994 123 18336256916335731204 23559900 14 18267572684249353691 23569943 247 18198334057352658727 23845131 108 17407402429738642056 24771293 8 18059002999693759040 249057 25 17845373409861067501 249057 3 18270945939253906559 283562 15 18266451023897017570 3178227 256 18187373137978055803 3552219 110 18114473301265066548 4073 2 17988070223258009958 437815 12 18335973233766988021 513202 73 18198340654912042238 5265222 85 16732990859509202578 58083652 198 18338503218491531101 6086070 43 18117812548222183071 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 19.93 3.12 1.91 4.49 6.62 -0.45 -12.23 -9.47 -2.19 0.89 4.38 -0.2 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.9 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 78 14 44 73 49 87 65 45 46 67 59 76 11 9 36 50 53 39 30 66 81 29 88 4 61 89 72 79 63 69 60 57 51 80 56 38 18 24 42 2 86 83 85 19 3 64 74 31 47 17 75 12 55 27 82 22 37 70 7 28 21 58 10 40 16 52 20 35 25 54 62 32 77 33 48 43 8 34 23 84 68 5 26 41 15 6 13 71 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.37 14 0.06 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.04 2 -0.65 20 0.23 21 0.37 22 0.2 23 -0.15 24 -0.15 25 0.66 26 -0.15 27 -0.15 28 0.36 3 -0.57 31 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.57 6 -0.56 7 -0.09 8 0.14 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 3 2 3 25 anion 5 1 5 12 19 20 rings 6 19 20 23 24 26 27 rings 6 9 10 15 16 17 18 rings 28 0 0 0 1 0 1 0 1 1