10439130 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 48 49 50 51 52 53 8 8 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 19 19 20 21 21 22 22 22 23 23 24 25 25 25 26 26 26 28 28 28 29 29 29 10 13 13 22 18 25 19 26 18 20 28 27 29 27 11 12 18 14 17 12 13 30 14 31 15 32 33 16 19 34 17 20 21 35 36 23 24 37 38 39 40 24 41 27 42 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 11 9 12 13 30 1 1 12 9 14 11 31 2 1 13 1 2 11 15 3 1 15 13 16 19 34 3 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 48 49 50 51 52 53 1.7544 3.4865 0.8729 0.8966 2.8161 -1.0081 -5.0626 -4.3508 1.5843 0.6264 2.5904 1.9839 2.2639 1.0318 1.2291 -0.1895 -0.4467 1.8525 1.2635 -1.2281 -1.7376 4.3021 -2.5112 -2.7654 1.0183 0.9005 -4.1041 -0.643 -6.4261 3.5679 2.5372 0.1773 1.5502 1.5068 2.2627 0.567 -1.9365 4.4482 3.9034 5.2855 -3.2959 0.999 1.9469 0.1756 0.1786 1.9023 0.6106 -0.2858 0.1531 -1.5182 -7.065 -6.604 -6.6663 1.4191 1.4353 -3.2797 3.317 -3.6577 0.637 0.2023 -0.958 -1.7031 0.6846 -0.6829 -1.3286 0.7816 -0.5311 1.019 0.7044 0.546 -2.948 2.4692 0.529 0.2117 1.6639 0.2055 0.0477 -4.5513 4.689 -0.2962 -0.5538 -0.0716 -0.9957 -2.0758 -1.1459 -0.2329 0.3632 2.7315 2.6102 0.089 0.7657 2.4789 1.9838 0.0609 -5.3544 -4.5796 -4.6846 4.8618 4.993 5.2891 -0.2746 -1.0971 -1.2015 0.3883 -1.1511 0.3631 -1.417 0.1439 1.0599 0.3714 -0.1051 2.725 -0.0302 -1.8865 -0.3697 -1.8246 -0.4941 -1.6911 -0.2239 -2.5393 0.923 0.4601 -0.9184 0.1664 1.4375 1.3839 -1.3456 -0.9912 0.9445 -0.4167 1.7017 0.7568 -0.8696 3.4189 -0.37 -0.1501 -2.2424 -2.8438 -3.4582 1.7567 1.804 2.2718 -2.4081 -1.5987 -1.6035 -0.6332 1.6836 0.9589 2.2795 2.3851 1.5608 1.0749 -0.1097 4.4139 2.9011 3.531 0.3885 -0.3737 -1.3447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F49DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.641 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17390250443497988937 12156800 1 17834084796323995962 12788726 201 17764604113510985129 13009979 54 16557361331745165518 13083527 12 18268422439587139546 13583140 156 18268736986054876649 13911987 19 18190767369407481972 14068700 675 18120369857191066458 14713325 29 16754357939507454608 16945 1 17845644966888262876 18681886 176 16630240424130307165 20600515 1 17274251726391156091 20626108 58 17916003699855739031 20691752 17 18055386641462431188 21421861 104 18129109926733192111 21452121 99 17901684974522654726 229495 10 18266437867816176340 23419403 2 16544730468588044836 23559900 14 17132121247292993109 23598288 3 17185346156571886866 238 59 18198355132914071705 35225 105 17836377316790919242 394222 165 17844518005976545161 4058900 60 18337683030167611824 4340502 62 18339361967459114991 463206 1 18335983082396815211 57527295 17 18116725001929941385 57527306 92 17489583506711709544 70251023 43 18126581015355529150 9999458 23 18270112564451771917 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.89 7.2 4.3 2.42 12.92 1.5 1.11 0.05 -3.23 -5.04 2.44 0.3 0.53 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1160.731 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 15 9 2 12 17 22 4 16 20 24 8 19 21 18 23 10 3 13 7 11 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.78 19 0.28 2 -0.56 20 0.08 21 -0.15 22 0.28 23 -0.15 24 0.09 25 0.28 26 0.28 27 0.63 28 0.28 29 0.28 3 -0.43 30 0.1 31 0.1 37 0.15 4 -0.56 41 0.15 5 -0.57 6 -0.36 7 -0.43 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 1 10 13 15 16 17 rings 6 16 17 20 21 23 24 rings 7 1 9 10 11 12 13 14 rings 29 4 2 2 0 0 0 0 1 1