23905726 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 26 26 26 13 25 6 13 15 7 10 16 25 39 7 11 12 9 11 17 12 18 13 14 27 28 16 19 29 30 31 22 20 32 21 33 23 34 21 35 36 24 37 24 38 40 26 41 42 43 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 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 1.4462 4.3712 -0.7844 0.2157 2.6172 -1.6805 -1.1503 -3.9299 -3.3898 1.0425 -3.0676 -2.0048 0.5884 2.4753 -1.3012 3.2103 -5.3174 -4.2478 3.0879 -6.1572 -5.6229 4.558 4.4355 5.1704 3.2093 2.2259 -3.5037 -1.5768 -2.0077 -1.7889 -0.496 -5.757 -3.8507 2.5272 -7.2277 -6.2759 5.1977 4.9122 1.6334 6.2197 1.843 1.3947 2.7199 2.7367 -3.0232 2.1061 -0.0771 -1.4767 1.1174 0.0406 0.1794 -0.9077 0.8223 1.1793 -0.9607 1.9925 0.6839 3.2327 -0.4394 0.2368 -1.9092 1.7068 -0.7651 -1.8371 -0.5401 1.6062 0.4826 -2.6616 -3.5256 2.008 -1.7939 3.8007 2.8622 3.9095 1.0657 -2.7558 2.5855 -0.7077 -2.6176 -1.3731 2.4018 -1.3528 0.4056 -2.9832 -3.7955 -4.4395 -1.1245 -0.868 -0.8698 0.6098 -0.5716 -0.3775 0.3361 -0.1104 0.607 0.1821 -0.5944 0.821 -0.6647 0.532 -1.6386 0.1533 -0.3258 1.0916 1.2559 0.1613 0.869 0.4989 1.6014 1.223 -1.0241 -1.7729 -1.1484 1.3779 -1.0252 -2.5456 -1.9389 -0.8768 1.6478 1.5644 -0.0126 1.2486 0.2461 2.1664 -0.7984 1.4933 -2.6419 -1.1152 -2.1144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016CC5BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18130222791984277040 10906281 52 18041856119673804008 11227688 84 17268353817313978382 11370993 144 18129665184326593481 114674 6 18411705348663798818 11963148 33 18335413612862705106 12107183 9 17270057003579130635 12236239 1 15482670212287174769 12596602 18 16343419609026921291 12623949 98 18131080311220032006 12892183 10 18060703883562055441 13383665 225 18189070732502946388 13402501 40 18410013221669323098 13533116 47 17917996074833369275 13540713 4 18267855091555837972 13544653 18 18272091582555273417 13583140 156 17203600476381541873 13911882 115 18412545405622025586 14386348 63 18408039610991975811 14659021 117 15965970049293407782 14863182 85 18340494456051310286 14866123 147 17620483411113787969 15196674 1 17896317090342473313 15420108 30 17618215552365460128 15848702 151 18411140234225292355 15927050 60 17330277685220113364 15961568 22 17895196653613355220 17859628 70 18059579044818265358 1813 80 17385724703276576741 19141452 34 18340202003127888107 1979834 28 18341614866678725080 20403669 9 18187363242309764331 20645477 70 18343017766270036130 20693207 138 18267590091846438638 21033648 29 18129923664074866561 21033650 10 17024318422350389524 21197605 99 18126002908310156195 21267235 1 17967533519377536857 21285901 2 18334013873875979429 21623969 137 18272087214484207050 22182313 1 18336536127785640013 22224240 67 17916575574946127216 2260408 40 18126315066885774667 23557571 272 18260263019030848876 23559900 14 18335707108903211735 23572383 38 18408602582800470483 239999 70 18333730247532084250 25222932 49 17896029008978516674 3004659 81 17458344173452307052 3178227 256 18202559601898371842 335352 9 18040427820569057581 3421961 26 18272092652113296154 404807 14 17266116307083241847 4340502 62 17560801082170653162 465052 167 18333723629372622610 5104073 3 18270678658304877787 5309563 4 17628083291267686878 5326457 24 17988350585927524607 59755656 215 18413390938764639122 621550 34 18341886411928683968 7399639 24 18341320159214048784 9658208 31 17902508186377904877 9709674 26 18338510825136737508 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 12.45 3.44 1.4 7.94 1.12 -0.17 5.5 3.87 -2.59 -2.19 -0.87 -0.01 3.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1131.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 3 10 5 12 2 4 6 7 11 8 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.36 11 -0.15 12 -0.15 13 0.63 14 0.09 15 0.3 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.06 27 0.15 28 0.15 3 -0.48 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.63 40 0.15 5 -0.55 6 0.12 7 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 6 14 16 19 22 23 24 rings 6 3 4 6 7 10 13 rings 6 6 7 8 9 11 12 rings 6 8 9 17 18 20 21 rings 26 0 0 0 0 0 0 0 1 4