68846 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 16 8 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 7 8 9 5 6 9 10 19 20 7 11 8 12 13 14 10 21 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30 31 32 33 34 35 36 1 1 2 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -1.758 1.0934 0.0852 3.197 0.2284 -1.2631 -0.554 -2.1921 1.17 2.5322 1.1291 -1.6962 -0.3839 -3.4888 1.2893 -2.9905 0.5393 -3.8857 4.539 2.4095 3.0812 2.4394 1.7064 -1.066 -0.974 -4.2032 1.9954 -3.2977 0.6613 -4.8908 5.146 4.5065 5.0607 2.9768 2.1937 1.4661 -1.284 2.19 0.1848 1.8355 -1.2479 0.6955 -2.0244 0.1017 1.0585 0.6275 -1.9209 1.8073 -3.4167 0.6247 -3.3071 2.3193 -4.0545 1.7311 1.5435 2.5361 0.1703 -0.0925 -1.3754 2.2799 -4.0205 0.1761 -3.7993 3.1731 -5.1322 2.1278 1.048 0.8989 2.4704 3.3967 1.8882 2.9629 1.6641 -1.0986 -0.3723 0.3321 -0.2771 -0.2376 0.5925 0.6384 -0.6105 -0.0994 -1.1244 -0.9841 0.6548 0.7728 -1.0664 -0.8523 -0.1689 0.0297 0.8525 1.3547 -0.9286 0.7209 -1.8669 -1.7303 1.3409 1.4599 -1.7288 -1.4494 -0.1193 0.1349 0.0865 1.7383 1.1153 1.7313 2.2133 1.0054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010CEE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 93.6304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.41 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17836129788723863913 10764073 3 13485828230400910173 108231 29 17615415761747438187 10871710 139 16965499330436886692 11265709 11 17113255001617368362 11357001 24 17976534241336538954 11370993 70 18341328972017403008 12035758 1 18337399227729720146 12553582 1 17113543615093384591 12643181 29 18412827998323896348 12716301 132 17824289118102999378 12788726 201 17685495742652264338 12839892 36 18337387244660129435 13004483 165 17476061905859949234 13134695 92 17691401915184237407 13140716 1 18337110072844958338 13681431 1 17767959835968209906 14022347 108 16822528721381245998 14790565 3 15599487400496048932 15042514 8 17976541937628107826 15230672 131 18408610267435447046 16110190 28 18262777616195262130 16945 1 18124594176395298103 19049666 15 17973733467472323141 19930374 2 18193567889314810083 20600515 1 16455149442400132018 20832881 197 17399242945759238785 21029758 11 17617380576151817679 21033648 29 18271232924151937936 21041028 32 17478058155040492169 21524375 3 18341326781494105573 21731228 192 18411696625304911728 22112679 90 17184483551066133980 22182313 1 17895766067718948357 23388829 49 16179329897872082537 23402539 116 18053095418017484815 23419403 2 17758720725733311931 23559900 14 17898586284166695671 23728640 28 18193544778364686090 25222932 49 15366476203366040769 2748010 2 18117869713878293835 3091708 16 9408017980994534542 3187 122 16613879905615123161 352729 6 18118136976818524693 4663303 62 18194966240672372101 532947 4 18269272361985986486 58807428 26 18335707151979472467 7364860 26 18195808457962842741 81228 2 17764027269438692014 84936 182 18200313191324975425 84936 31 17700111232481559310 90316 7 17545889681494652338 9862522 239 18337385049720565042 9981440 41 18412255130020254625 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.61 5.54 4.67 1.29 0.78 3.88 0.2 -5.7 1.03 -3.17 -0.02 0.01 -0.01 1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 851.714 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 8 5 2 3 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.2 10 0.33 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.57 20 0.27 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 4 -0.81 5 0.12 6 0.12 7 0.1 8 0.1 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 4 cation 6 1 3 5 6 7 8 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 18 rings 20 0 0 0 0 0 0 0 1 1