10193464 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 8 7 7 7 7 7 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 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 25 15 16 9 12 31 13 14 17 12 19 12 25 7 8 18 17 24 10 11 26 11 27 28 29 30 15 32 33 16 34 35 36 37 38 39 21 20 22 20 23 24 22 40 41 25 42 43 44 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 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 1 1 2 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 6.4395 -4.3835 3.7826 -2.8048 -5.1173 1.0064 2.3129 0.6702 -3.3925 -3.59 -2.528 -4.0874 4.1107 4.8766 5.3785 6.1105 2.5188 -0.0936 -2.5544 -1.1964 1.3932 0.1348 -3.5238 -0.6644 -4.7986 -2.938 -3.2713 -4.4666 -2.6923 -1.495 -5.3563 3.3199 4.2633 5.09 4.6214 5.6969 5.2165 5.9571 6.9674 1.598 -0.6836 -3.3213 -1.1874 -5.6242 1.1069 1.7086 0.3339 -0.0266 -0.4498 -1.7374 -1.3691 -2.9841 2.7077 4.1668 3.3893 0.3434 1.7431 -0.487 1.8501 -0.2826 -0.1343 -0.9633 -1.3382 -1.7521 0.8011 0.3584 -2.2533 -2.9838 -1.7477 2.481 4.8848 4.4623 3.1632 3.583 1.9629 2.288 2.2143 -0.1718 -1.5518 2.8952 1.4831 -0.6759 -0.8062 1.7997 1.0103 -3.304 -3.8878 -2.3912 0.1183 0.2261 -0.3162 0.2008 -0.3288 0.2594 0.1872 0.6562 0.6101 0.3074 -0.4135 0.0228 -0.1149 -0.8294 0.7236 0.0405 -0.2094 -0.0345 -0.0012 0.184 -0.5571 -0.459 -0.3638 0.6063 -0.5149 1.5698 1.053 -0.2559 -1.4598 -0.152 0.0931 0.4116 -1.0929 -1.8578 -0.8584 0.7915 1.7443 1.0527 -0.3948 -0.9216 -0.7376 -0.5306 0.8856 -0.7999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B8A3800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2513 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.882 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410854344112541184 10087517 78 18411415150412915380 10411042 1 17834115625536273563 10670039 82 18410007732642700280 10951579 204 18268730342057526588 12107183 9 17903912262884200506 12390115 104 18339934718485883004 12596602 18 17096085925644070072 12838862 33 18337094706354345525 13140716 1 17974014151816153874 14251764 38 18411423942480203484 14251764 75 17767413383591867553 14394314 77 18341055104520563129 14466204 15 18410571760844111056 14739800 52 18339343241601950792 14765038 42 17986973868288635921 14790565 3 18336548218540863458 15629462 23 16914835635005911416 16120349 21 18045489830290666794 17818456 19 18262241148266440756 17844677 252 18341337759984720532 20739085 24 17677618553519743294 21033650 10 18195837157129506900 21236236 1 18411981355766761812 21279426 13 18269841922057249630 21315763 129 18341612646571049044 21315764 268 18341888636759056320 23402539 116 18341046436278813287 23559900 14 18341334504826518102 283562 15 18409163329546172395 335352 9 18334857255994572598 350125 39 18410573968499356089 445580 125 18200043841172523944 445580 37 18338247045963714220 469060 322 17385444306574222829 5104073 3 18260269598984070067 5283173 99 18343022186012812960 6299153 45 18190737536464371618 636775 72 18269834376185813456 6371009 1 18335411400526630084 7288768 16 17895202039464550459 7808743 9 18339922611025790889 79837 15 18187375358107201386 9980921 221 18127156120810463348 9981440 41 18261116266256480123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.75 13.3 4.08 0.76 14.5 2.77 -0.01 5.48 -0.31 -5.33 0.66 0.12 0 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1036.056 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 14 28 24 7 19 25 21 5 9 15 11 3 8 2 27 13 10 12 29 20 6 17 26 18 4 16 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.56 10 -0.2 11 -0.2 12 0.72 13 0.37 14 0.37 15 0.28 16 0.28 17 0.49 18 -0.2 19 0.36 2 -0.67 20 -0.05 21 -0.14 22 -0.11 23 -0.15 24 0.14 25 0.16 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.79 30 0.1 31 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 0.77 7 -0.65 8 -0.71 9 0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 4 acceptor 1 8 acceptor 3 3 7 17 cation 4 2 4 5 12 cation 5 6 8 18 20 24 rings 6 1 3 13 14 15 16 rings 6 4 5 12 19 23 25 rings 6 6 7 17 18 21 22 rings 25 0 0 0 0 0 0 0 1 3