65182 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 8 8 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 6 13 18 5 9 10 7 8 11 14 8 11 12 13 16 19 25 26 20 27 28 29 15 21 17 16 30 18 22 31 18 32 33 34 35 36 37 38 23 39 24 40 24 41 42 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 37 38 39 40 41 42 0.1802 -4.348 4.7706 -0.6813 3.3997 1.0837 -1.5554 0.6746 5.7776 5.1906 2.4384 -3.0043 -1.1663 3.0057 -3.9543 1.6491 -2.0865 -3.5342 6.1305 5.3105 -3.4304 -5.3207 -4.7932 -5.7365 6.6911 5.5191 6.1857 4.5704 2.6807 3.6996 1.356 -1.7932 6.4835 5.2708 6.9266 4.3477 6.0126 5.6756 -2.7208 -6.0749 -5.1183 -6.7963 -1.4603 -2.717 -0.0946 1.2564 0.2353 -0.4326 0.3029 0.8972 0.9416 -1.4729 -0.7673 0.6168 -1.1276 1.5653 -0.402 1.8946 -2.0895 -1.807 1.4804 -2.1414 1.9449 -0.0965 2.2459 1.2272 0.5058 1.7391 -1.4927 -2.0503 -1.8199 2.395 2.9365 -3.1289 0.6831 1.9561 2.2274 -2.1837 -1.6053 -3.1668 2.7631 -0.8743 3.2768 1.464 0.1527 0.3024 -0.0104 -0.1315 -0.0393 0.0403 -0.0273 -0.0988 -0.1245 0.148 0.0706 -0.0547 0.1226 -0.1785 0.0563 -0.2081 0.2276 0.203 1.2484 -1.2081 -0.1927 0.0294 -0.2191 -0.1083 -0.5512 -0.8283 0.6125 0.841 0.1634 -0.2507 -0.3132 0.3364 1.9112 1.7308 1.1678 -1.7267 -1.8555 -1.0927 -0.2815 0.1142 -0.3263 -0.1291 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE9E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.9649 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259984907335512072 10411042 1 17904484348903596515 10835480 77 18343014502274492664 11578080 2 13900812634959336249 12107183 9 17901376793053961736 12236239 1 17989203720502432981 12403259 226 18268427017964514713 12403259 415 18130503140777307104 12616971 3 16660646275861375374 12838862 33 18263063488965684685 13073987 5 18335699464225649082 13533116 47 17774721970551098994 13583140 156 17702940456309201528 14341114 176 18410860944812149713 14420673 8 18336268920849100506 14790565 3 18334580144045127932 15042514 8 18263369260598782139 15183329 4 18336265656668193590 15196674 1 18409449210562976358 15788980 27 18187369826204420074 17492 89 18191872429737566219 17844677 252 18410582794503954114 1813 80 17022621975046335764 200 152 17917710214647238475 21033648 29 17917133005465815736 21065198 57 18338799025736724024 21130935 74 18273498961607804203 21236236 1 18410854387003704687 21267235 1 18335710451047241707 21279426 13 18339081484456131102 21421861 104 17677318404352277858 21859007 373 17896300442300655229 2215653 11 18272371936608856270 23402539 116 18413102870833638349 23559900 14 18341607148596627185 3004659 81 18261679182340467510 335352 9 18409168775300713117 34797466 226 17561370608130578356 34934 24 18409162195120872842 350125 39 18336830891607688781 3545911 37 18410856551545896049 404807 14 16763686732859834646 4073 2 18187368770233484850 4214541 1 18409167714412310949 5104073 3 18411136931226669906 5283173 99 18410573951055957192 559249 180 18335980882993264275 59755656 215 18337392617305449127 59755656 520 16732702757829938659 6138700 20 18265337201201373630 633830 44 17385725841295054272 67856867 119 18116996783118720012 7226269 152 18131352964961689993 9709674 26 18264213671783915635 9995097 60 18341894108441253140 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 14.96 2.58 0.75 7.68 0.62 0 -1.53 -0.37 -0.97 0.06 0.71 0.03 1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.16 10 0.37 11 -0.15 12 0.09 13 0.09 14 -0.15 15 0.09 16 -0.15 17 -0.14 18 0.47 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.84 30 0.15 31 0.15 32 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 5 0.1 6 0.08 7 0.35 8 0.18 9 0.37 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 3 cation 1 4 acceptor 6 1 4 6 7 8 13 rings 6 12 15 21 22 23 24 rings 6 5 6 8 11 14 16 rings 6 7 12 13 15 17 18 rings 24 0 0 0 0 0 0 0 1 1