439197 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 8 8 8 8 8 8 8 8 8 7 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 19 19 20 21 21 21 12 16 13 30 15 33 16 34 17 35 18 39 19 40 18 20 11 20 29 12 13 22 15 23 14 24 16 25 26 17 27 18 19 28 31 32 21 36 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 10 12 13 22 1 1 12 1 15 11 23 2 1 13 2 14 11 24 2 1 15 3 12 17 27 1 1 16 1 4 14 18 3 1 17 5 15 19 28 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 1.1699 -0.3762 -1.073 2.3723 -0.1145 4.2837 -0.4053 3.5365 -3.3512 -2.0925 -0.7932 -0.1485 0.1135 1.5367 -0.9415 2.0559 -0.2856 3.346 -1.1056 -3.2613 -4.466 -0.9191 -0.079 0.1175 2.1798 1.544 -1.9498 0.7091 -2.138 -0.4093 -2.0766 -1.2583 -0.1803 2.0263 0.3196 -5.3777 -4.4298 -4.4857 5.1376 -0.9495 -0.2905 3.5426 -1.1941 0.6081 -2.8207 1.3652 -5.1222 -0.4751 1.5017 1.2951 1.1565 -0.1911 2.3235 2.1099 -1.3742 0.7234 -2.7256 0.4471 -3.9375 1.4562 1.6016 1.22 -0.2818 2.4402 2.9044 2.2318 -1.3641 -2.7933 1.2776 3.4447 -3.9547 -3.9439 -1.214 1.3838 -3.6711 1.5445 2.5692 0.7994 1.2024 -5.8752 0.194 0.1491 1.5998 -1.6458 -1.5364 0.0998 -0.0509 1.2184 1.335 -0.6122 0.0067 -0.3576 -0.4049 0.1068 0.1923 -0.2663 -0.1175 0.4395 0.3194 0.1109 -0.7798 1.0952 -1.4497 -1.4949 -0.2926 1.1989 -0.2377 0.3389 -1.6272 1.116 -0.1863 1.4026 1.9853 -2.1168 -1.7213 -0.1789 -1.2879 -1.5232 0.5543 0.2362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B39D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.3838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.41 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17054425554916809249 116883 192 17980762958688145279 12553582 1 17759811737916610258 12788726 201 18125709338879035351 13083527 12 17759217627969824467 13140716 1 18339086964866438947 14863182 85 18264499403410495733 15042514 8 18409444821602382586 15309172 13 18410858724530608465 15906896 17 18270392927058248559 16945 1 18122355828239835775 18915476 22 17829587488939219389 19591789 44 18410011013945181159 20028762 73 18271509910829405543 20645476 183 17895210925287954388 20905425 154 17476643079243199422 21054139 6 18199445776225646901 21421861 104 17759241791519525449 21524375 3 18259982669715033545 23184049 29 17978229688176684188 23402539 116 18271791420049705868 23557571 272 18128543854602479228 23558518 356 17828478411997671032 23598288 3 18042982054077138602 23728640 28 18337092515488319946 257057 1 17546444943567201603 2748010 2 18266202585212889087 3084891 72 18410569544224157232 3091708 16 9122600155766197395 3250762 1 17836918263284186753 34934 24 18259979410020069992 352729 6 18410584997748577273 43471831 8 18122903127353665824 58807428 26 18340759326220406354 59755656 215 17905325130819941533 7364860 26 17692244145328006477 81228 2 18123740113410945219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.37 5.55 5 1.09 0.15 7.43 0.03 -4.62 -0.45 -2.11 0.25 -0.04 0.17 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 759.462 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 52 60 17 65 29 56 35 62 21 40 59 61 45 64 50 47 55 25 12 63 27 23 28 9 42 30 3 37 53 6 26 39 44 18 57 31 49 8 7 43 24 46 15 22 11 20 58 32 54 34 13 41 38 36 10 51 19 33 16 14 4 2 48 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 -0.73 11 0.3 12 0.28 13 0.28 15 0.28 16 0.62 17 0.28 18 0.66 19 0.28 2 -0.68 20 0.57 21 0.06 29 0.37 3 -0.68 30 0.4 33 0.4 34 0.4 35 0.4 39 0.5 4 -0.68 40 0.4 5 -0.68 6 -0.65 7 -0.68 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 6 8 18 anion 6 1 11 12 13 14 16 rings 21 6 5 1 0 0 0 0 1 2