2244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 12 13 13 13 5 12 11 21 11 12 6 7 8 11 9 14 10 15 10 16 17 13 18 19 20 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 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 1.2333 -0.6952 0.7958 1.7813 -0.0857 -0.7927 -0.7288 -2.1426 -2.0787 -2.7855 -0.1409 2.1094 3.5305 -0.1851 -2.7247 -2.5797 -3.8374 3.729 4.2045 3.7105 -0.2555 0.554 -2.7148 -2.1843 0.8105 0.6088 -0.5515 1.8464 -0.4741 1.9238 0.7636 -1.8536 0.6715 0.5996 2.7545 -1.3605 2.8872 0.8238 1.4184 0.6969 -0.3659 -3.5916 0.7792 -0.7502 0.8685 -1.4821 0.4403 0.1244 0.4133 -0.2184 0.0706 -0.2453 0.1477 -0.3113 0.1635 0.6593 -0.4564 0.0506 -0.509 0.8593 -0.6924 0.6426 -0.7337 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000008C400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.5952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.432 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18265615372930943622 100427 49 16967750034970055351 12138202 97 18271247217817981012 12423570 1 16692715976000295083 12524768 44 16753525617747228747 12716758 59 18341332292274886536 13024252 1 17968377969333732145 14181834 199 17830728755827362645 14614273 12 18262232214645093005 15207287 21 17703787037639964108 15775835 57 18340488876329928641 16945 1 18271533103414939405 193761 8 17907860604865584321 20645476 183 17677348215414174190 20871998 184 18198632231250704846 21040471 1 18411412921197846465 21501502 16 18123463883164380929 23402539 116 18271795865171824860 23419403 2 13539898140662769886 23552423 10 18048876295495619569 23559900 14 18272369794190581304 241688 4 16179044415907240795 257057 1 17478316999871287486 2748010 2 18339085878070479087 305870 269 18263645056784260212 528862 383 18117272558388284091 53812653 8 18410289211719108569 7364860 26 17910392788380644719 81228 2 18050568744116491203 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.06 3.86 2.45 0.89 1.95 1.58 0.15 -1.85 0.38 -0.61 -0.02 0.29 0.01 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 513.037 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 10 3 15 17 13 5 16 7 14 9 8 4 18 6 12 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 -0.15 11 0.63 12 0.66 13 0.06 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.65 21 0.5 3 -0.57 4 -0.57 5 0.08 6 0.09 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 11 anion 6 5 6 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 1