8256782 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 43 44 45 46 47 8 8 8 7 7 6 6 6 6 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 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 29 10 12 21 29 8 10 31 7 9 7 11 12 10 9 15 16 13 30 14 17 18 22 23 19 32 20 33 21 34 24 35 20 36 37 25 26 38 27 39 25 40 41 28 42 28 43 44 45 46 47 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 6 7 12 11 13 30 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 43 44 45 46 47 -0.0065 1.7678 -4.8761 0.0802 0.4847 0.3918 0.3424 0.2329 0.4335 0.1213 -0.7871 1.7027 -2.0922 2.939 0.1835 0.5861 -2.8678 -2.5267 0.337 0.5381 -4.1058 3.6159 3.3815 -3.7645 -4.554 4.7802 4.546 5.2454 -6.1292 -0.827 -0.0659 0.0271 0.7434 -2.527 -1.9209 0.3 0.6576 3.2588 2.8422 -4.1123 -5.5039 5.3244 4.908 6.1518 -6.7975 -6.6082 -5.9967 -0.766 -3.551 -0.804 1.4725 0.671 -1.6627 -0.2288 2.4433 2.0288 0.1248 -2.2227 -2.3655 -1.5469 -1.6094 3.7987 2.9996 -1.5006 -0.9656 4.7562 4.3575 -0.8586 -0.9852 -1.5498 -0.3236 -0.2702 -0.2736 -0.8382 -0.2001 -0.1301 -3.2719 1.7756 4.117 2.7038 -1.9602 -0.9999 5.8128 5.1041 -1.0383 -2.0451 0.1348 0.2446 0.2238 -0.7807 0.3543 -0.6316 -0.1827 0.9315 -2.2542 0.7179 -1.5137 -1.7054 0.9535 0.3712 0.0299 -0.7111 0.6065 -1.4263 0.6875 0.4092 0.7225 0.1024 -1.0428 1.6016 -0.4266 1.9046 -0.0418 1.279 -0.3928 1.1324 -1.205 1.9385 0.7899 0.8438 -1.4935 -0.469 -1.4082 0.9724 -2.6639 -2.0698 2.636 -1.3512 2.8064 -0.2904 2.0588 2.1568 -2.0071 2.8598 0.8866 1.6413 -2.5159 -0.6938 -0.6999 -2.3913 -1.1737 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007DFD0E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.2015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18194681458296621570 10764073 3 15766710182306525252 10930396 42 18194088977123909528 11578080 2 13683814140660317186 11582403 64 15549660359386777624 12156800 1 17466747573604862673 12166972 35 18059568127364287431 12516196 113 18411419513930791983 12788726 201 18334861563492867994 13004483 165 18193276291253157539 13132413 78 18338251387473536435 13134695 92 18411422825656214117 133893 2 17759782029569347094 13726171 33 15286466640646517391 13911987 19 18261125088045582646 14068700 675 18130774664836856833 14081887 123 18194121820021396432 14955137 171 18193587607462661482 15131766 46 16126374953680162426 15439362 3 18122902290078240553 1601671 61 18334296465571125674 17138139 8 17184426991080319813 17980427 23 17703517661765571657 1813 80 18342745121650711860 19315092 285 13727878572525289761 20600515 1 18196117571170349326 20642791 239 17678481833609447804 21641784 216 18116450162688487084 21860390 5 18271525411102112796 23558518 356 17614275568126215618 23559900 14 18266168604017023827 283562 15 18336551491453519218 3493558 16 17458632176642223629 350125 39 17901684965933278987 35225 105 17550116865579701352 465052 167 12535342436889263959 469060 322 18335713693758275744 484985 159 14969046301125708238 5171179 24 18272074007296664073 532947 4 18195244653411513616 70251023 43 18050566236020335227 7164475 11 18121217580798331058 81228 2 17898867746327270778 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 9.16 4.71 1.84 4.69 7.48 0.21 -5.86 2.05 -1.96 -0.93 0.79 0.18 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.447 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 23 10 25 15 8 28 32 18 11 6 33 22 29 3 13 17 31 12 24 9 26 16 34 5 27 7 21 36 20 30 4 14 35 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.57 10 0.63 11 -0.18 12 0.47 13 0.03 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 0.03 7 0.44 8 0.12 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 13 17 18 21 24 25 rings 6 14 22 23 26 27 28 rings 6 4 5 7 8 9 10 rings 6 8 9 15 16 19 20 rings 29 0 0 0 1 1 0 0 1 2