53301933 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 35 16 16 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 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 21 22 22 23 23 24 24 25 25 26 26 27 13 18 20 10 14 19 39 19 21 18 20 38 20 21 40 11 15 16 12 28 29 13 17 14 30 31 34 35 36 32 33 37 18 19 22 23 24 25 41 26 42 27 43 27 44 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 9.084 -2.1169 0.6879 -6.0209 -2.683 -0.7185 2.3036 0.0477 2.3504 -6.0278 -4.7985 -3.5615 -3.6433 -4.9153 -6.0907 -7.3088 -2.2094 -1.32 -1.7821 0.9968 2.9221 4.4064 5.0699 5.1373 6.4641 6.5316 7.1949 -4.9544 -4.685 -5.0597 -4.9326 -7.3351 -7.3952 -6.2355 -5.1775 -6.915 -8.1964 0.456 -2.3748 2.9807 4.5187 4.6673 6.9658 7.0869 0.2204 -1.9018 -3.0372 -1.13 2.5383 2.4475 1.116 -0.4838 -1.1054 0.2789 0.9692 0.1573 -1.1695 -1.8932 0.5078 0.8443 0.5768 -0.4458 1.8987 -1.4844 0.1137 0.1394 1.0097 -0.7064 1.034 -0.6823 0.1879 1.0544 1.9814 -2.0606 -2.866 0.6488 1.9242 1.5674 0.1801 -0.0629 0.3585 0.447 3.4358 -1.8702 1.6733 -1.3713 1.7171 -1.3414 -0.2404 -0.4094 0.9591 -0.0097 1.4606 0.3207 -0.4486 0.0525 0.296 -0.3291 0.3161 0.1128 -0.2507 -0.5246 -1.8478 0.2996 0.2728 0.0189 0.6566 0.4022 -0.1035 -0.1365 -1.0015 0.6978 -1.0325 0.6669 -0.1982 1.3998 -0.0884 -1.5969 -0.023 1.3779 0.1404 -2.0843 -2.3547 -2.2903 -0.1219 0.015 1.7096 0.5161 -1.6626 1.4159 -1.713 1.3293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52AD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.122 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17530967977703596611 10299344 5 18333169471132898598 10411042 1 17982167031554984671 10670039 82 18343864394486651688 10730089 173 18342176673923042542 10906281 52 18341625785023908475 11135926 11 18408317766370761231 11315181 36 18410858780143357889 11524674 6 15985103032957408135 11578080 2 17460580438917630181 12107698 1 17632576059029416232 12166972 35 18113337552497002236 12236239 1 18259983786026975750 12788726 201 17988078877732383369 12838862 33 18337655469219639328 13533116 47 18114455683303664274 13631057 29 18337669836829983891 13782708 43 16200145547056294238 13911987 19 18340754963409262263 13914758 101 17095517362310765388 14068700 675 18341613749819247989 14123256 10 18343302565572240428 14251764 18 18260828207632629810 14251764 46 14779265315456159311 14294032 229 18197784306033821881 14394314 77 18410859828422009065 15131766 46 16155983749528070732 15183329 4 18413393129413997498 15419008 47 17132111338909306976 1577012 14 18339082584252816352 18681886 176 18338228366580724858 21267235 1 18341615966596768459 23402539 116 18342172293077597342 23559900 14 18199742712473388185 3004659 81 18335136527268029096 335352 9 18341890806044133829 34797466 226 17131837590773874512 350125 39 18409727365735942392 4073 2 17458913759874110114 4325135 7 18412265030135707372 437815 12 16559030506338959417 504579 68 18187940490863507316 5486654 2 18412262843934407355 59755656 215 18272934903847986054 59755656 520 17603581967074277234 6138700 20 18410293622581871624 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.85 22.81 2.28 1.03 26.01 0.64 0.14 -4.54 4.27 -1.57 -0.61 -0.49 -0.22 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.181 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 20 18 11 14 6 10 13 3 22 19 21 2 15 16 4 5 7 8 17 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.11 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.08 20 0.5 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 3 -0.38 38 0.37 39 0.5 4 -0.56 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.49 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 5 6 19 anion 5 2 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 4 10 11 12 13 14 rings 27 0 0 0 0 0 0 0 1 11