39428308 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 45 46 47 48 49 50 51 52 53 54 55 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 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 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 32 32 32 12 13 11 26 32 33 55 33 8 11 12 12 21 9 34 35 10 36 37 15 16 13 14 17 38 18 39 19 40 22 23 20 41 20 42 43 27 28 24 44 25 45 26 46 26 47 29 48 30 49 31 50 31 51 52 33 53 54 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 13 1 11 14 38 17 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 45 46 47 48 49 50 51 52 53 54 55 2.7293 -0.4833 -5.4567 -7.9349 -7.7205 1.8318 4.2 1.7971 1.7242 0.5123 0.667 3.0177 1.0252 0.1228 -0.6779 0.5825 -1.3398 -1.798 -0.5374 -1.7277 5.2595 -2.0935 -1.9696 -3.4769 -3.353 -4.1066 5.8507 5.7196 6.902 6.771 7.362 -6.0829 -7.3161 0.9266 2.6931 2.6288 1.7209 0.4432 -0.7455 1.5043 -2.7251 -0.4831 -2.6001 -1.6167 -1.3953 -4.0295 -3.8382 5.5012 5.2673 7.3625 7.1296 8.1806 -6.3762 -5.4286 -8.7447 -1.3983 0.1987 -1.7421 0.8505 -0.953 0.5544 0.4737 1.746 3.032 3.0901 -0.1045 0.0216 -1.2762 -2.1087 3.6453 2.5885 -2.0115 3.699 2.642 3.1974 -0.251 -1.2586 -2.6735 -1.1679 -2.5829 -1.8301 -1.2994 0.0788 -2.0178 -0.6394 -1.6879 -0.5426 -0.2726 1.679 1.7703 3.1379 3.8961 -2.9527 4.0368 2.1573 4.13 2.2505 3.2376 -0.7416 -3.264 -0.5935 -3.1006 -1.563 0.8954 -2.8338 -0.3822 -2.2471 -0.6671 0.3283 1.0504 0.3232 -1.0003 0.0285 0.1083 -1.2661 -1.0961 -0.882 -1.9291 -1.1096 -0.2124 -0.7136 -0.6462 0.1262 0.6473 -0.6823 1.0872 0.4841 0.1475 1.917 1.447 -0.307 1.3846 -0.5698 1.2313 -0.7232 0.1773 -1.0122 0.9677 -0.4427 1.5372 0.8321 0.4812 -0.3352 -2.5927 -2.5596 -0.4966 -1.7857 1.2551 -1.6938 1.4687 -0.2187 2.9285 2.0926 2.2139 -1.2795 1.9689 -1.5461 -2.0071 1.5245 -0.9918 2.5296 1.2756 1.5288 0.3494 -0.4079 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0259A0D400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.6896 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.736 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 14345789453169691238 10930396 42 18199163210084734626 11456790 92 18336561490633179355 12156800 1 18119499129522278184 12166972 35 18041565852745804246 12788726 201 18336846263822752756 13004483 165 18411699928735928108 13782708 43 17242467241713835963 14028597 1 17749661905556914170 140371 6 18262252079195988302 14040221 97 17897723408691167580 14068700 675 18410294717988761028 14117953 113 18413393120713475599 15131766 46 15911049920695598648 15420108 30 17903360299515267728 15849732 13 18131631201190219775 15975801 100 16444173215890077501 16087824 20 18337391514538512621 21521721 280 8646766694710019734 24893992 56 18261394486460252899 249057 3 18340766035661514127 3103668 31 18115020788713814869 3504750 166 18340195281779110390 4144715 1 18045506571424645371 4258327 124 11383534755548540018 469060 322 17749675082827735964 46939830 39 17530975708528880861 508180 173 18120903283781440935 57527295 17 17903085769379212654 58260988 647 13985205650318106584 6081469 158 18130785637882497955 6086070 43 18265040496771771691 6376802 137 17989492896492968201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.53 17.73 4.35 1.47 4.84 4.44 -0.16 -12.58 -0.23 2.13 -0.18 -0.55 0.6 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1401.076 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 19 28 27 3 15 17 26 11 18 8 2 13 16 10 24 21 25 23 5 7 22 20 4 6 14 12 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.24 10 -0.14 11 0.62 12 0.65 13 0.12 14 -0.18 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.34 33 0.66 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.5 6 -0.42 7 -0.63 8 0.3 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 33 anion 5 1 6 11 12 13 rings 6 10 15 16 18 19 20 rings 6 17 22 23 24 25 26 rings 6 21 27 28 29 30 31 rings 33 0 0 0 1 1 0 0 1 1