42066915 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 38 17 18 21 43 21 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 37 22 23 24 39 25 40 26 41 26 42 44 1 1 2 1 1 2 2 1 1 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 1 2 1 1 1 2 1 2 1 1 1 1 10 1 8 13 27 1 1 12 8 11 17 28 1 1 13 9 10 14 29 1 1 19 18 21 20 37 2 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 -1.9937 -1.3376 -3.9313 -4.2365 1.5482 5.0795 4.2117 -2.7362 0.3826 -2.1246 -2.8403 -3.562 -0.8729 -1.6246 -3.8413 -1.762 -3.9473 1.5055 2.696 2.6239 4.0434 3.2267 1.9544 3.1602 1.8876 2.4907 -2.6538 -4.5044 -0.7253 -3.3423 -4.6011 -4.3679 -1.2048 -2.1967 -1.0394 0.4529 2.6392 -4.1783 3.74 1.4804 3.6261 1.3653 5.9464 2.4376 -0.2732 -1.2115 -0.4903 1.6363 -2.0717 -0.6422 -2.3318 -1.3094 -1.4602 -1.7764 0.8363 -0.1189 -2.1239 -1.5112 1.7242 1.7114 0.4657 -1.4909 -0.7202 0.7421 -1.3419 1.1638 1.6616 2.505 3.0027 3.4244 -2.6206 -0.4623 -3.2051 2.3572 1.1313 2.392 2.2792 2.4523 1.1273 -0.9476 -0.7858 -0.1309 0.4653 1.3473 2.8328 3.7184 -1.0344 4.4684 2.3563 -1.8431 -2.1556 -1.3937 -1.084 0.7603 -0.475 0.0604 0.8277 1.3081 1.1193 0.148 0.4883 -0.7062 1.8653 0.4664 -1.1949 -0.001 0.5667 0.1546 0.2252 -1.0305 0.962 -1.4081 0.5843 -0.6008 1.7585 0.5978 0.3719 2.6087 2.3877 1.175 1.2211 -0.212 -0.111 1.7034 1.6633 -3.0343 -1.6856 1.8878 -2.3328 1.2125 0.5219 -0.8954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0281E3E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 75.39 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17313095307326007639 10498660 4 18050852413800780481 10764073 3 10084877412943993495 11725454 13 16879047682509552399 12156800 1 16400894083945427652 12166972 35 18202273706403579778 12507557 5 18408881858468809850 12553582 1 18340782450546309064 12596599 1 16200161992628255001 12633257 1 18335710407464475264 128993 33 18124329443164456752 13224815 77 18200037376998674376 13583140 156 17894634734108927203 14466204 15 18115293489483380178 14468879 13 17823972532138064985 14705955 166 16806745971142358881 15238133 3 18117578248696447548 15295992 7 17603581902823191235 1601671 61 18411144636972933086 17349148 13 17988640770433110306 17980427 23 18131346389276562616 18219364 16 18187653461934848291 18981168 100 17968945308685642688 192875 21 18272644640945876081 21033648 29 17385436614229643093 21475661 188 17823121342713570101 21860390 5 18341614789580453886 21864079 5 18198360608981686264 22749437 52 18338510953775045649 23227448 37 18407762551595125219 23559900 14 18411410730780401938 238 59 18270397316472516176 474 4 18339927013498897531 57724786 102 18114195132716795804 5895379 119 17917161519891148792 9971528 1 18343017753886255122 9981440 41 17690831681314546112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.74 8.83 3.34 1.81 1.3 1.48 -0.09 1.22 -1.12 2.7 -0.21 -1.92 0.2 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1043.801 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 25 19 40 5 39 8 38 11 14 18 15 6 29 32 12 27 3 20 9 26 28 31 34 35 10 21 13 16 23 22 37 17 36 4 7 2 30 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 4 8 10 13 14 rings 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings 26 4 4 0 0 0 0 0 1 4