31898740 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 16 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 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 7 8 8 8 9 9 9 10 10 10 11 11 13 14 14 14 16 16 16 18 19 19 19 21 21 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 12 13 17 23 18 24 20 25 15 17 20 14 15 19 12 15 30 11 12 17 13 16 20 18 28 29 31 32 33 21 34 35 36 22 37 24 38 26 39 40 41 27 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 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 1.9575 -1.2435 -5.2218 4.688 -0.0556 0.2749 5.2824 -2.2646 -0.635 0.9695 2.361 0.6155 3.0174 -3.2786 -0.9065 3.0253 0.0132 -3.8793 -2.7418 4.3997 -3.348 -4.4337 -2.2838 -5.5512 6.0446 -2.9392 6.1334 -4.0696 -2.8977 -1.3829 3.7983 3.4871 2.3305 -3.5274 -1.9327 -3.143 -2.3118 -4.4053 -3.0137 -1.903 -6.5979 6.6857 6.3644 -2.2126 -3.3613 -3.7434 5.4809 5.7969 7.1591 -0.9448 2.1137 -0.9622 -1.245 -2.7614 3.6486 0.966 -2.1637 -0.5086 1.4264 1.5824 0.1029 0.3723 -1.116 -1.8729 2.8955 2.5 -0.7864 -3.5273 0.1024 -0.3265 -0.2127 3.0951 -0.6109 -1.6436 3.0297 -3.153 -1.4832 -0.2223 0.1693 2.8455 3.2346 3.6681 -3.7381 -4.2504 -3.622 -0.1015 0.1175 2.8518 4.0996 -0.697 -1.1948 -1.2987 3.2189 2.0378 3.7671 -3.614 -3.5117 -3.4931 -0.172 0.0722 0.3342 0.3096 -0.6688 -0.7264 0.5493 -1.0181 -0.621 -0.2118 0.0518 -0.3554 0.0999 -1.1179 -0.7517 0.2512 -0.3227 0.218 -1.2107 0.3366 1.4005 2.3013 0.0073 1.6048 0.5343 -1.3557 0.4611 -1.7852 -1.6151 -0.677 1.0239 -0.6816 0.5915 -0.4795 -1.0815 -2.2238 1.6046 3.3295 0.7858 0.2223 1.857 -0.2322 1.5235 -2.1523 -1.537 -1.4331 1.21 -0.5172 0.6287 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E6BC7400000014 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.3193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18040719194976296333 10906281 52 18046348802332915696 12107183 9 18343306959097301571 12422481 6 18200882785497507018 12633257 1 18131358539211528436 13009979 54 17914624001604167619 13140716 1 18196940087372018859 14117953 113 18341618079963258629 14739800 52 17058641005309948400 14790565 3 17400364941140681916 14866123 147 18268137665822831678 15042514 8 18265331716612214324 15685185 35 16884446546801563668 16120349 21 18129951061972076762 16728300 4 17970056756408122675 17818456 19 17917721243896648410 17980427 23 17417812915162287933 1813 80 17894348908403756812 19591789 44 18410571765059820476 20261772 1 18341337776721413161 20739085 24 18337399351903904780 21421861 104 18263633108892164032 21796203 349 17976298821083543624 22182313 1 18198351649669221319 23559900 14 18199450110043086608 350125 39 18411421713207437044 4409770 3 18336536106870128757 460360 51 18265620866505650718 5104073 3 18128816528663862098 513202 73 18262239902393622010 56633871 153 18413671322392706967 7064713 232 17917726703295960617 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.32 12.33 4.37 1.32 9.57 1.34 0.42 -8 5.63 0.34 -1.57 -2.16 -0.34 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1060.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 20 54 5 56 11 42 66 10 18 23 45 37 8 48 39 7 27 28 36 57 55 26 22 61 49 60 43 30 59 15 29 31 46 41 19 14 51 32 68 52 64 3 12 16 58 35 40 9 34 21 24 63 33 47 38 65 4 53 13 69 17 44 50 1 25 67 2 6 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.09 11 -0.18 12 0.1 13 -0.05 14 0.48 15 0.69 16 0.18 17 0.81 18 -0.04 19 0.3 2 -0.43 20 0.81 21 -0.15 22 -0.15 23 0.28 24 -0.01 25 0.28 3 -0.28 30 0.37 37 0.15 38 0.15 4 -0.43 41 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 10 11 12 13 rings 5 3 18 21 22 24 rings 27 0 0 0 0 0 0 0 1 14