5754 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 8 8 8 8 8 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 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 10 49 13 52 22 26 56 25 7 10 11 17 8 14 27 9 16 28 12 13 29 15 22 13 30 31 18 20 21 32 15 33 34 35 36 19 37 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 50 51 25 53 54 55 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 10 11 17 1 1 7 6 14 8 27 2 1 8 7 9 16 28 1 1 9 8 12 13 29 1 1 10 1 6 15 22 1 1 12 9 20 18 21 2 1 13 2 11 9 32 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 3.1144 -0.229 4.3267 6.7987 -6.4227 1.8917 0.9976 -0.4048 -1.1203 3.2007 1.2023 -2.6188 -0.2481 1.8852 3.3025 -1.2196 2.1566 -3.3459 -2.6438 -3.3005 -2.7469 4.4119 -4.8187 -4.5569 -5.3417 5.7297 0.8473 -0.3282 -1.1826 1.1651 1.7893 -0.6965 1.5866 1.8513 3.9799 3.6327 -0.7411 -1.2414 2.5932 1.2472 2.8417 -2.6306 -3.1861 -3.0152 -2.947 -2.0849 -2.5197 -3.7681 3.8725 -5.224 -5.1788 0.2825 -5.0341 5.7358 5.8942 6.8615 -0.2859 2.1443 1.6729 0.5839 -0.0344 0.1629 -1.077 -0.9389 0.2887 -0.3456 1.3572 0.4571 1.5819 -2.2363 -1.8232 -2.2201 0.4723 -0.8879 -2.0894 1.5233 0.8977 0.4683 1.5076 -1.037 0.1333 -0.2757 -1.2116 -0.7923 0.0413 1.1932 2.2693 2.3364 -3.1835 -2.3707 -1.9801 -2.4726 -3.0685 -2.4588 1.4674 0.4542 -0.2458 -2.0002 -3.0161 1.3502 2.5298 0.3299 1.9601 0.756 -0.7647 2.2162 1.797 2.9701 -2.0073 -1.0838 -0.6856 1.2578 -1.9416 1.2399 0.0603 -0.4649 -1.3444 0.1439 -0.0738 0.5376 -0.1144 -0.521 -0.5469 0.3689 -0.0645 0.3713 -0.0778 0.2998 1.6434 0.2342 0.818 -0.5375 1.8447 -0.1739 -0.4589 -0.3282 -0.7839 -0.1305 -1.1581 1.6194 -1.1878 -1.631 -0.3873 -0.7206 -0.0893 1.4585 0.768 -0.8968 0.8028 -0.7717 1.7778 2.2478 2.1066 1.9112 0.5933 -1.5848 -0.2833 2.5058 1.9758 2.2197 -2.3175 -1.1896 0.5334 1.1999 -0.4142 -0.8657 0.8696 0.2335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000167A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.996 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17917991672175146074 10498660 4 18408889524763672473 10906281 52 18341347607985845683 11315181 36 18130792282518495720 12011746 2 18341891904727391439 12236239 1 18060137604787030645 12403814 3 17240481403427723823 12516196 113 17775562044062305241 12596602 18 13614524056371416254 12788726 201 17988081067548850729 13140716 1 18265349476001296808 13224815 77 18343024371618182666 14849402 71 10303228262883412618 14931854 50 18411412878749210413 15196674 1 18408604725572198827 15238133 3 14273737309224184039 15375358 24 18409450292905420890 15788980 27 17095527309454736952 1601671 61 18260265248113354012 16945 1 18261122880046750585 17349148 13 18410004429580546211 18608769 82 18261959656616516491 18681886 176 18337386153770032520 19862831 5 18409730643049138363 200 152 17917708003124163943 20511986 3 18113885079285796338 20645477 70 18130507435860751606 21029758 11 18343300379565872769 21267235 1 18337964470652351643 21285901 2 17968650511269078327 21857420 4 12342185328057798381 221357 26 18341603807813301061 22393880 68 18413101771327272199 23402539 116 18409728474217079222 23559900 14 18340200890230348120 23569914 152 17049928088149316461 2871803 45 18411138013479345358 3004659 81 18187925019821925458 335352 9 18335420187923670678 34797466 226 17703794742473936260 34934 24 18333730204303173866 350125 39 18336554919000698507 3545911 37 18408041818700104899 3633792 109 18264201422821744903 465052 167 11167937000249878013 484989 97 18193835071553554375 5104073 3 18334017155252301027 5283173 99 18337104575445464629 59755656 215 18335706001593323438 59755656 520 18113329825560919743 9709674 26 18341059514554586038 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.72 12.37 2.14 1.19 2.59 0.54 -0.2 -1.82 4.07 -0.35 -0.31 -0.33 -0.22 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1088.966 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.68 10 0.34 12 0.14 13 0.28 18 -0.28 19 0.14 2 -0.68 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 49 0.4 5 -0.57 52 0.4 53 0.15 56 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 14 15 rings 6 12 18 20 23 24 25 rings 6 6 7 8 9 11 13 rings 6 8 9 12 16 18 19 rings 26 7 7 0 0 0 0 0 1 15