68205920 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 8 8 8 8 8 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 5 -1 8 1 1 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 10 11 11 12 13 13 13 15 15 16 17 18 19 19 20 20 21 22 22 22 24 24 24 12 24 14 23 38 23 8 8 9 14 25 17 12 15 11 14 19 17 23 16 16 18 22 18 26 27 20 28 21 29 21 30 31 32 33 34 35 36 37 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 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 2.9996 0.1031 -1.2624 -2.8479 -5.4893 -4.9081 1.0879 -4.7198 2.443 -1.276 -2.3635 3.3723 5.105 0.0223 2.8448 4.7032 -3.5926 4.1757 -1.4176 -3.7343 -2.6467 6.5277 -2.209 3.0825 0.8748 2.1916 5.4242 4.4785 -0.5822 -4.686 -2.7573 7.099 6.9876 6.6076 4.1217 2.4628 2.7145 -1.1613 1.9022 -1.2677 -1.6665 -2.5519 -0.863 -0.0819 0.4276 -0.2002 0.0216 0.4414 -0.2109 0.7673 -0.8044 -0.2082 -1.1371 0.3543 0.4402 -1.55 1.7447 1.7435 2.3957 -1.2463 -1.5768 3.1267 1.282 -1.7661 0.9394 -2.4527 2.2661 2.2641 3.41 -0.7937 -0.9592 -2.336 3.3413 3.0888 3.9312 -2.5854 1.2959 -1.4467 1.3685 0.0013 -0.1407 1.8268 -0.1574 0.5936 -0.0863 -0.6793 -0.0982 0.6391 0.0352 -0.8071 -0.751 0.6999 0.0064 -0.6903 -1.1558 -0.4702 -1.0513 0.0997 0.3979 0.57 0.3534 -1.3378 1.2658 -1.2145 -1.6166 -0.3963 -1.4234 -0.7168 1.0515 0.0217 0.3015 -0.3316 1.2126 1.6969 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0410BD6000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.4394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.964 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339348743966843968 10366900 7 18187365424190190906 11045977 3 18409163307638851709 11315181 36 17095531677431137564 11370993 144 18272661116682990769 11405975 8 18342739649946948298 11545043 162 18187363194833353100 11552529 35 17844806082460836823 12166972 35 17132108057263738986 12236239 1 16225771791972073814 12403259 415 18410570660936928693 12507560 40 18411414020999923420 12553582 1 16370717171314063166 12596602 18 16153720850542932158 12633257 1 18343311369954426363 13004483 165 17840006769993177863 13402501 40 18411135801629158348 13583140 156 18337943494042303150 14341114 176 18410856564504813464 14866123 147 16830099391809716834 15042514 8 18115595975630390027 15238133 3 17059789857004899824 17349148 13 15769771351764227222 17804303 29 18335139765335565580 17844677 252 18408608041640580708 1813 80 16950841504650595053 18222031 100 17240761813241963069 21033648 29 18271508819828538896 21065198 57 18411978074733215108 21279426 13 18049724023255946790 21792961 116 18340495461733378366 22122407 14 16773528745344833563 2297311 6 18260838059596536692 23402539 116 18408317792367087263 23559900 14 18335134327954486900 2838139 119 16199871653567273409 350125 39 18411983606888625324 4214541 1 18410009910043354836 5104073 3 18271243936352476746 5265222 85 18187661202062586438 542803 24 15195560200256527372 5924683 9 18200869690543570631 7495541 125 18408604751922179996 9709674 26 18338229466039624316 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.73 12.53 2.51 1.18 5.98 1.2 0.15 -2.65 2.4 0.03 0.08 -0.47 0.08 1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 8 19 2 18 4 10 15 17 13 9 6 14 16 3 12 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.09 11 0.09 12 0.08 13 -0.14 14 0.54 15 -0.15 16 -0.15 17 0.13 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 0.63 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 38 0.5 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 3 3 4 23 anion 6 10 11 17 19 20 21 rings 6 9 12 13 15 16 18 rings 24 0 0 0 0 0 0 0 1 2