792974 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 17 8 7 7 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 10 5 6 10 7 8 9 7 17 18 8 19 20 21 22 23 24 25 26 27 11 12 13 14 28 15 29 16 30 16 31 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 5.1527 -0.0892 -1.2475 -3.6653 -2.5493 -1.2625 -3.6122 -2.3597 -4.7094 -0.1102 1.1834 1.6206 1.9664 2.8496 3.1955 3.6371 -2.4871 -2.817 -1.4427 -0.2988 -4.5824 -3.393 -2.0952 -2.4005 -4.5289 -5.6887 -4.7771 1.0139 1.6307 3.1807 3.7982 -1.4681 2.5202 0.6564 -0.879 1.3196 -0.7062 0.4381 -1.5487 -1.7076 1.355 0.66 -0.0539 0.7202 -0.7126 0.0616 -0.6548 2.2773 1.5364 -0.6165 -1.2041 0.9409 0.3312 -1.7389 -2.5184 -1.8947 -1.2275 -2.6733 -0.1053 1.2756 -1.2674 0.1151 0.0238 -0.5324 0.2736 0.2513 0.2542 0.8173 -0.3997 0.1628 -0.3502 -0.1383 -0.0979 -1.2104 1.052 -1.1728 1.0896 -0.0229 -0.2727 1.2958 1.8956 0.6906 -0.3095 -1.4705 -0.8861 0.6731 -1.415 -0.2457 0.163 -2.1106 1.9238 -2.0469 1.9925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C198E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.0798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10751810 167 17530685420236702835 11031198 65 12685093678993375344 11046707 91 18409449159208037106 11471102 22 16988844947712903748 11543360 7 14779549045253900851 12032990 46 18411419522652244633 12236239 1 17313109605361683116 12251169 10 16988841687732493014 12346177 29 18411975837287551045 12363563 72 18410018762044791823 13288520 33 18410294671002395222 13296908 3 18412261752775051473 13583140 156 15482384266613369451 13764800 53 10087643723510227437 14115302 16 17458628964117402907 14178342 30 18058746705830496057 14289901 80 16486969587822088561 14341114 328 14620513484104495603 14993402 34 16732704935019686882 15848700 24 18409724092764946207 16752209 62 17822561729648790513 17804303 29 18343023285023118345 17834072 14 18342451564957475117 18186145 218 14923953357332062892 19141452 34 18131353042487144823 19862831 5 17022625277554289466 200 152 16773506694718860701 20279233 1 18060422386914900518 20281475 54 18340494382773225676 20374829 77 18409727335570918570 20645476 183 16660366991059873883 20645477 70 18118961632119779055 20671657 53 18335704978815931365 20871999 31 18113338595909881989 21501925 9 18341328989165512905 22646028 28 18334577949053011091 232386 152 18333735740389060654 23402539 116 18337105674771885108 23402655 69 13190334664808240022 23403322 49 18410575054614515362 23532345 42 18412538842727264016 23559900 14 18410006612078255144 26918003 58 17418093200395894163 31174 14 17917701440240374632 3286 77 17775283872163059936 5104073 3 18202002131231346803 568465 68 17418094300097464818 57812782 119 17989205940894724643 7364860 26 18124317365579608169 74978 22 17677057965697789577 76465 3 18413102874796464943 77492 1 17168148892828399200 81228 2 18264783068346364680 9709674 26 18265331901100570955 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.31 8.99 1.86 1.03 0.44 0.33 -0.04 -5.7 -0.07 -0.97 -0.16 0.62 0 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 647.894 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 5 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.18 10 0.54 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 2 -0.57 28 0.15 29 0.15 3 -0.66 30 0.15 31 0.15 4 -0.81 5 0.3 6 0.3 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 2 acceptor 1 4 cation 6 11 12 13 14 15 16 rings 6 3 4 5 6 7 8 rings 16 0 0 0 0 0 0 0 1 1