40502194 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 8 8 8 7 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 3 -1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 18 19 20 20 21 21 22 11 16 8 12 17 17 19 22 18 16 18 33 9 13 14 10 23 24 11 15 12 25 26 27 28 29 30 31 32 16 17 19 20 21 34 22 35 36 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 -0.3323 -4.2977 0.6648 -1.568 4.2378 2.4434 1.6198 -4.5077 -3.3751 -2.0407 -1.9429 -3.1061 -4.6302 -5.8432 -0.7578 0.261 -0.5338 2.6282 4.0312 5.2295 6.2371 5.5827 -3.5189 -3.4308 -3.2456 -2.9779 -5.3736 -3.6895 -4.9279 -6.6617 -6.0832 -5.8213 1.9402 5.3655 7.3064 5.912 1.7446 1.4009 -2.6951 -3.0267 -0.8517 2.1907 -0.018 0.154 -0.8436 -0.1739 1.2005 2.1298 0.3763 -0.3968 -0.7922 0.1369 -2.3056 0.9784 0.4914 1.1652 0.1723 -1.0375 -1.2251 -1.6894 2.6123 2.9138 1.1517 0.7127 -0.5438 0.2994 -1.366 -0.5149 -0.9835 2.2374 0.3198 -2.0661 -0.1404 -0.5325 -0.0464 -0.0996 0.0511 -0.0157 -0.0625 0.1663 -0.189 -0.1495 -0.1759 -0.1883 1.6823 -0.3522 -0.1082 -0.0989 -0.0824 -0.0236 0.0385 0.0869 0.1319 0.1081 -1.2083 0.5031 0.7846 -0.9415 1.8996 2.1295 2.1965 -0.1353 0.0972 -1.4417 -0.0489 0.0891 0.1762 0.1248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026A03B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.2497 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18262230127908198376 10411042 1 17906171012166707215 10906281 52 18130245829682300652 11578080 2 16590257586008868807 12107183 9 17615684038632397392 12236239 1 17749107786050893332 12390115 104 18200326406965757673 12403259 415 18340758295412963456 12592029 89 18335421223264425450 12715332 25 18271806856093128007 12788726 201 17988928812931736256 13140716 1 18193848265270172249 13402501 40 18412545392868836702 13533116 47 17775005648957003630 13583140 156 16950555601968484657 13862211 1 18410290311167413207 14341114 176 18408890646156636888 14617045 38 18409174303409159710 14790565 3 18410296878447150568 14866123 147 18337388348124495627 15042514 8 18263930011085719187 15099037 51 18411418418930026116 15183329 4 18411982455869018766 15196674 1 18409446951420741195 15295992 7 17774720982101927576 17844677 252 18408890624650541772 1813 80 16950283992864105924 19141452 34 18411417358315924566 19489759 90 16950281793593170205 19591789 44 18338515343537187363 200 152 18060415815657427829 20028762 73 18201716301564616279 20645477 56 18409444817223226980 21033648 29 18337372890526582616 21236236 1 18341893056253991183 21267235 1 18408891740977411645 21279426 13 18196091045431035550 21478907 32 17907576183563076799 21682296 61 18269281153541604198 21781051 124 18042994084207305499 21859007 373 17897136110045814564 22224240 67 18413395341475045283 23402539 116 18343013410914449597 23536379 177 15841557353133813548 23559900 14 18272083963821724552 3004659 81 18334296436571425782 335352 9 18410572911557431125 350125 39 18410011031040738829 3545911 37 18412545423234430852 3680242 22 18337108952481174938 4073 2 18114744966926220026 4214541 1 18410572903400168676 474229 33 18410575093685777119 5104073 3 18339357595556655842 542803 24 17131835369732437632 559249 180 18261385603813444946 59755656 215 18409729521577533702 6138700 20 18337390431615526958 7226269 152 17917714582455367080 9709674 26 18343587348096041934 9996256 80 18342737433686021959 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 422.27 13.31 2.41 0.76 10.2 1.17 -0.22 -1.38 -1.22 -0.48 0.18 -0.73 -0.08 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.946 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 12 3 4 7 8 6 2 14 11 10 13 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.23 16 0.1 17 1.03 18 0.71 19 0.05 2 -0.56 20 -0.15 21 -0.15 22 -0.01 3 -0.9 33 0.37 34 0.15 35 0.15 36 0.15 4 -0.9 5 -0.28 6 -0.57 7 -0.49 8 0.28 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 3 4 17 anion 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 5 5 19 20 21 22 rings 6 2 8 9 10 11 12 rings 22 0 0 0 0 0 0 0 1 4