2554530 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 16 8 8 7 7 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 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 11 20 22 36 22 5 6 9 7 10 23 24 8 11 9 14 25 12 13 15 16 26 17 27 21 28 18 29 19 30 19 31 20 32 33 34 22 35 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 14 8 28 21 35 22 2 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 1.7118 3.6137 4.6129 -1.0192 -0.5299 -2.3853 0.6979 0.9687 -0.1836 -3.3896 1.6218 -3.7451 -3.9739 2.1324 2.5078 -4.6845 -4.9133 3.2717 -5.2685 2.9399 2.3596 3.6549 -2.5759 -2.4082 -0.4676 -3.2974 -3.7053 2.9521 2.6113 -4.961 -5.3681 4.0263 -5.9999 3.3599 1.6011 4.4537 2.6169 -4.3649 -2.3805 0.0277 1.2373 -0.0842 0.9539 -0.4275 -1.0048 -0.2168 2.0254 -1.4809 0.923 -1.1203 2.6637 -1.6052 0.7985 3.6532 -0.4656 3.7324 -2.4648 -3.0166 0.8002 -0.9505 -2.0333 -2.377 1.9137 -0.4954 2.4394 -2.5893 1.6858 4.2751 -0.5623 4.3918 -3.1651 -4.7829 -1.5756 -0.2734 -0.7895 1.1644 0.8946 1.6861 0.4517 0.447 0.9221 0.5915 0.0281 0.1207 0.0388 0.0571 0.8667 -0.903 -0.9847 0.1831 -1.4556 -1.1515 0.0655 -0.3843 2.3064 2.3585 1.1017 0.5423 0.3961 -0.2948 1.9213 -1.2698 -1.4154 0.6465 -2.2527 -1.8978 0.3998 -0.5602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0026FAA200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 18200306770649294959 11045515 52 18118971282742228444 12160290 23 17034166585081623064 12788726 201 17395010946556831290 13004483 165 17760369894412125458 13009979 54 17774451481647109963 133893 2 18267608899365991344 13590594 115 18048328742821490265 13899415 180 18191570970077359390 13911987 19 17832999608385894381 13968360 50 18194671794799468962 14508225 48 18121501259029590822 14556957 393 17683558081442886750 14950920 106 9294177966734630871 15163728 17 17679598988361787884 15502722 9 18337673126009274953 15775530 1 17825410701568009074 15842332 3 17845394209691467209 167882 2 18336833095194787576 17539 30 17688308985007117126 1813 80 18266729204185822210 18222031 100 18199748047002039586 21304303 282 17264664294424570500 21344244 246 18339927125368591886 23114952 82 18334010614275623245 23559900 14 18342726404394460075 23929065 36 17541639631758198018 25147074 1 17916884455861409433 3057174 1 18050584116331919092 312425 83 18263341695350288887 4017518 198 18127414669620486588 4280585 95 18265324024083454106 44802255 64 17466811680724741548 46194498 28 18261663836116370735 5281201 14 18333730226294604791 532947 4 18338811104049897700 53777708 50 18343588451838989137 59682541 52 18339626907296779975 5969126 39 18121779418618953958 7471813 234 18200877275138985760 7615 1 17988656176786542297 9981440 41 18049722120252924344 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.9 10.24 4.85 1.35 11.5 2.03 -0.07 1.63 -4.07 -10.69 -1.46 0.59 -0.47 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.433 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 28 18 20 13 34 11 10 25 22 31 24 14 5 23 16 4 9 27 29 6 32 3 35 15 12 21 8 26 2 30 19 7 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.14 11 0.04 12 -0.15 13 -0.15 14 -0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.11 21 -0.14 22 0.71 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 4 0.31 5 -0.71 6 0.4 7 0.29 8 -0.05 9 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 2 3 22 anion 5 1 11 15 18 20 rings 5 4 5 7 8 9 rings 6 10 12 13 16 17 19 rings 22 0 0 0 1 1 0 0 1 1