3037 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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 14 15 8 26 9 27 6 7 18 19 8 10 9 11 12 13 14 20 15 21 16 22 17 23 16 17 24 25 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 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 22 23 24 25 26 27 -4.855 4.8529 -0.1809 0.1788 -0.0011 -1.2222 1.2377 -1.2586 1.2565 -2.3343 2.3322 -2.4069 2.4048 -3.4827 3.4807 -3.519 3.517 -0.1548 0.1601 -2.3089 2.3053 -2.4415 2.4469 -4.407 4.405 0.2961 0.3872 1.3401 -1.3406 -2.1668 2.1664 -0.0002 -0.2738 0.2772 -1.3462 1.3457 0.5568 -0.5574 -1.5879 1.5875 0.3152 -0.3156 -0.7571 0.7568 0.8649 -0.8435 1.3938 -1.3909 -2.4213 2.4191 -0.9574 0.957 -2.2262 2.8487 0.212 0.2121 -0.3789 -0.3787 1.4744 0.6597 0.648 -0.2316 -0.2314 0.7972 0.7972 -0.9855 -0.9852 0.0433 0.0435 -0.8481 -0.8478 2.1342 2.1593 1.4913 1.4943 -1.6818 -1.6835 -1.4422 -1.4418 0.4641 -1.0397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BDD00000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.6858 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 10062212 137 18272082803695283767 104564 63 17969776384879018284 11458722 120 18337955593112953081 11471102 22 12966862233951381392 11578080 2 18198880605226377728 116883 192 18267591204390784596 12236239 1 18410573972266549603 12592029 89 18339091410437106779 13549 16 18410855464428403858 13693222 15 11959741468360662022 13764800 53 14129601277845782367 14115302 16 18202847664315742410 14341114 328 8430317956551793015 14787075 74 9078814291064393807 14993402 34 18410575097547980823 15099037 51 18336547127165177815 15207287 21 15770057228628793966 15375358 24 15697999634596140578 15775835 57 18260550056296046125 16945 1 17906172102491242714 17834072 14 15985104119478423666 18186145 218 17095239246013973160 19422 9 18261674877928687935 20279233 1 15769779060845485846 20645476 183 18338234967961815479 23402539 116 18202275879598970245 23402655 69 18334579052991650492 23559900 14 17632572769384530832 25 1 17530964700342635768 26918003 58 12247682664596436373 296302 2 14979956990555998778 3082319 5 18338516455538032735 34934 24 18335422417602910844 57812782 119 15769777961265273209 633830 44 17676488358376293313 74978 22 18266458891564875790 7832392 63 18337109076544570173 81228 2 15768401338468957562 9981440 41 17400074674391991704 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 341.85 8.38 1.9 1.1 0.02 0 0.09 0 -0.72 0 -0.52 0 0 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 722.787 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 8 10 12 1 7 6 11 3 5 9 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.18 16 -0.15 17 -0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.53 4 -0.53 5 0.29 6 -0.14 7 -0.14 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 donor 1 4 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings 17 0 0 0 0 0 0 0 1 5