24979502 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 17 8 8 8 8 7 7 7 7 7 7 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 3 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 14 14 15 16 16 17 19 20 20 20 22 22 23 23 24 25 25 26 26 27 18 8 8 21 10 12 19 9 18 31 13 21 33 24 19 24 13 16 15 15 17 18 28 17 29 30 32 21 22 23 25 34 26 35 36 27 37 27 38 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 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 -9.2193 -0.9348 4.1228 3.8155 -2.9112 5.1645 -1.1471 3.6991 -2.5107 5.8539 7.2225 3.7921 3.0634 1.0313 1.683 3.1404 1.7601 -0.4392 5.9851 -4.7797 -3.3483 -5.6702 -5.2624 7.0933 -7.0431 -6.6352 -7.5256 1.1415 3.6486 1.2684 -0.751 5.687 -2.8343 -5.3142 -4.6047 7.9285 -7.7252 -6.9978 -0.2383 1.6641 -2.4364 -2.5332 0.5154 0.4869 -0.4358 -1.9444 -0.4553 -0.6632 1.1492 0.5083 -0.671 0.6154 -0.6174 1.7411 1.7945 0.6733 1.5593 -0.0255 0.0437 -0.0966 -0.0203 -0.2079 -0.1625 -0.0862 -0.1573 -1.5486 2.6923 2.7637 -1.237 2.598 -0.8985 -0.1062 0.0616 -0.8865 -0.2185 -0.0752 -0.4002 -1.1603 -1.2316 0.9399 1.6803 0.155 -0.2071 -0.16 -0.3838 0.2005 0.4736 -0.0379 -0.1933 -0.4238 -0.3862 -0.0753 -0.2683 -0.6293 0.3183 0.3672 0.6149 1.4387 -0.9415 0.3952 1.2014 -1.1788 -0.1074 -0.5327 0.0399 -0.2903 0.2716 0.3226 -1.2366 2.4656 -1.8019 0.4822 2.0458 -2.2036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D282E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.6644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.259 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114176480496670944 10162869 55 18342730867197588639 10299344 5 17632577153939679679 106641 1 16773793718661592088 11315181 36 17489870458562318195 11719270 70 17821728334464005762 11724838 91 17918274268328133839 12236239 1 17632860823591833484 12516196 113 18408604755874307829 13073987 5 18336827485709127125 13533116 47 17989207010268202539 13685833 64 18186803573732358505 13885169 127 16732977614104004485 13914758 101 18338237069055235705 14170010 4 18408604777480961140 14251764 18 17917993884521133389 14251764 46 16081084891813938585 14849402 71 17702942672782274984 15183329 4 18341891896812592763 15419008 47 17676479558521938197 15510794 2 17967253122843987755 1577012 14 17703516510988506555 15840311 113 17489586805795212904 16120349 18 18341327885327665552 20771845 140 16773509985524172862 21267235 1 18410013196679682494 21623969 137 18333732407753096590 22224240 67 18342735247916615090 23559900 14 18338794649619172257 3633792 109 18411136905778748761 4073 2 18115591581472430555 4325135 7 15841552990222676217 4340502 62 18113336419073866194 5104073 3 18264487287070727832 5758199 1 18060136574654197576 59755656 215 17312819360510205819 59755656 520 12607399975541256957 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.15 24.8 1.66 1.1 24.59 0.57 0.15 1.31 2.31 -3.65 -0.17 1.42 0.06 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.572 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 3 18 4 15 8 14 6 10 5 11 13 12 17 9 1 2 7 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 -0.71 11 -0.57 12 -0.02 13 0.13 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 0.04 2 -0.57 20 0.09 21 0.54 22 -0.15 23 -0.15 24 0.37 25 -0.15 26 -0.15 27 0.18 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.37 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.52 5 -0.57 6 0.59 7 -0.43 8 0.91 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 donor 3 10 11 24 cation 3 6 11 19 cation 5 6 10 11 19 24 rings 6 12 13 14 15 16 17 rings 6 20 22 23 25 26 27 rings 27 0 0 0 0 0 0 0 1 4