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2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 7 8 9 15 41 3 1 14 13 16 17 54 3 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 -0.5446 1.8288 -2.5135 -1.6812 0.2064 6.4701 -1.8638 -1.2225 -1.1142 0.9392 0.3785 0.7871 2.0645 1.803 -3.3422 0.6382 3.0467 -0.518 0.7168 -1.6017 2.9913 4.2391 -0.3538 -1.5065 -2.7889 4.128 5.3761 5.3205 -2.7826 -1.6457 -4.0147 1.8207 -4.1232 -5.0774 7.7102 6.4228 -2.2943 -5.2942 -6.2483 -6.3566 -1.7973 -1.7473 -1.3625 -1.507 -1.2672 0.8943 1.9969 0.5496 0.9124 1.0148 0.078 2.4587 2.8306 1.5756 -3.4761 -3.8856 -3.804 2.074 4.3445 -0.2788 4.0341 6.2797 -3.6296 2.7828 1.0471 1.7651 -3.3036 -5.0084 8.5063 8.0736 7.5897 7.3927 5.7032 6.1664 -2.1932 -1.4721 -3.1977 -5.3783 -7.0756 -7.2682 0.8869 -1.0581 -2.662 1.8156 3.3315 -2.0617 4.323 3.5827 5.628 4.5878 5.3619 2.5772 1.8627 0.8518 4.5984 -0.0855 0.0753 -0.0481 -0.9913 -0.8912 -0.7889 0.2295 -1.8454 -1.7965 -0.7981 -1.4986 -0.4803 -1.3443 0.1045 1.0042 -1.5867 -2.0163 -2.7863 -1.1404 -1.9188 -2.9617 -3.5331 -3.5399 -1.8941 -3.0938 3.6866 2.6278 4.158 6.0986 6.3396 5.2197 4.398 4.7916 6.3127 3.2349 1.8377 1.3583 2.5881 1.4675 5.2331 3.6629 5.104 -0.9142 0.885 -2.5413 -2.1566 -0.3262 0.2222 -1.928 -1.7959 -3.0418 -3.1491 -0.2083 -2.5419 -0.8857 -2.233 -3.4392 -3.7711 -2.4253 -2.9837 -4.2337 -4.1448 -4.4743 -1.5472 -3.6807 1.2379 -2.4321 -1.4339 2.9901 -0.7954 1.2834 0.1506 -1.0353 0.4402 -0.5892 0.6037 -1.9063 -1.4503 -0.303 -0.1178 -0.5948 0.1194 0.1859 -1.6482 -0.0543 1.2131 -0.5879 -1.9104 -1.1193 0.8091 1.5994 -0.2014 0.8924 1.8039 2.0714 0.7228 -3.4883 1.4263 -0.063 0.5467 2.4184 -2.5404 1.3438 -0.1454 0.5581 1.0403 -1.1657 -1.9606 1.349 -0.3812 -1.4862 -0.3802 1.5257 0.7123 -2.7559 -2.2964 -2.341 -1.1524 0.5772 -1.0004 -0.2874 0.7367 1.782 -1.4445 -2.7294 2.4577 -0.783 2.4761 -4.0044 -4.2319 -3.1069 2.042 -0.6188 0.9694 0.5797 -0.4961 2.5973 2.252 3.3388 -3.4831 -2.356 -2.6408 1.8909 -0.7576 0.4935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF87AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.2588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18120914136910771592 11331351 85 18412539929485988958 11456790 92 18260557736546780907 11763715 3 18114479893844088980 12166972 35 18270684306735594867 12422481 6 17989212537965089422 12539745 222 18271804567756781298 12633046 712 17899413370916129895 12660671 118 18195824061969939804 12788726 201 18336277785956544300 13583140 156 17756723188463766027 13692114 37 17835802989321619973 14068700 675 18113896057237964586 14955137 171 18335982072720447106 15775530 1 17840603491410740054 15876981 60 18114468863888291244 16992752 21 18334584534287545262 18681886 176 17771088247244644052 19301679 30 18337671915130061254 19319366 153 16756898910900000142 21033648 29 17489319546400408059 21344244 78 18265324187144310808 23559900 14 17460314584758469643 3383291 50 16893973329160240074 3504750 166 17971182626613892426 3886686 26 17618222806554816826 484985 159 17606948513260310482 6697151 62 18191280849605834151 9896288 288 18194959639656252834 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 789.74 13.06 7.03 2.52 10.98 12.61 -0.87 -19.42 7.33 -5.16 0.1 0.85 -1.76 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1705.51 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 434.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 55 48 50 5 33 61 23 12 13 29 9 16 20 27 57 18 42 26 60 49 44 52 41 37 15 22 14 38 43 54 35 47 31 30 19 28 53 58 51 7 59 11 10 25 3 36 46 39 2 21 32 24 62 17 56 6 40 45 34 8 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.23 10 0.27 12 0.27 14 0.29 16 -0.14 17 -0.14 18 0.08 19 0.08 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.06 26 -0.15 27 -0.15 28 0.1 29 -0.14 3 -0.36 30 0.71 31 0.03 32 0.28 33 -0.15 34 -0.15 35 0.37 36 0.37 37 0.28 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.81 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 78 0.15 79 0.15 8 0.27 80 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 1 18 20 25 29 30 rings 6 16 18 19 20 23 24 rings 6 17 21 22 26 27 28 rings 6 31 33 34 38 39 40 rings 6 5 7 8 9 10 11 rings 40 2 0 2 0 0 0 0 1 1