8273180 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 12 13 14 14 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 25 25 25 15 16 6 10 8 20 15 17 26 8 11 9 13 14 9 27 12 28 29 13 30 19 31 32 33 18 34 18 17 21 22 26 35 36 37 25 38 39 23 40 24 41 24 42 43 44 45 46 1 1 1 1 1 1 2 1 3 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 14 7 34 18 15 26 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 39 40 41 42 43 44 45 46 3.7881 -4.9434 -3.6905 3.4686 0.3372 -3.5849 -0.8173 -2.9558 -1.5639 -5.5882 -2.8222 -6.9798 -1.4303 0.6502 2.8266 5.2085 4.8359 1.4219 -7.7236 -3.5442 6.5552 5.8491 7.5382 7.192 -4.8382 0.8109 -1.0711 -5.0143 -5.655 -3.2976 -6.9036 -7.5516 -0.8471 1.1125 -8.7204 -7.8423 -7.1885 -2.7289 -3.3078 6.833 5.5899 8.5868 7.9703 -4.757 -5.099 -5.6646 1.2605 0.3106 -2.0172 -0.5782 1.0867 0.243 0.1298 -0.9258 -0.9827 1.3027 1.355 0.8107 1.298 0.0696 0.2485 0.55 -0.4171 0.3669 1.8131 -2.4928 0.8284 -1.1294 0.1093 -0.8573 -3.147 0.765 -1.8958 1.4988 2.2312 2.2695 -0.1485 0.6085 2.1703 -0.2369 1.4348 2.7683 1.9969 -3.2238 -1.6699 1.5816 -1.8866 0.3093 -1.4066 -3.5349 -3.971 -2.4299 -1.1847 1.0763 0.2199 0.5956 -2.5482 1.0012 0.8595 0.5727 0.5013 0.28 1.3582 -0.087 1.2872 0.7847 -0.1964 -0.5131 0.4254 -0.295 -0.951 -1.1169 -0.7963 1.103 -0.1117 0.826 -1.5519 -1.5387 0.1759 -0.635 0.8584 1.702 -0.6129 0.8266 1.5704 1.7224 -1.1981 -0.4296 -1.8881 -1.1473 -1.803 -1.5271 1.8375 -0.3161 1.3486 -2.5711 -0.8797 -1.5114 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007E3D1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.852 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18130794476893298025 11809386 21 18270116945904241987 12236239 1 18259708912557177330 12373685 5 17988634160436484535 12596602 18 18130507526729830296 12616971 3 18040722493283845350 13540713 4 17701521039313180211 13583140 156 17346595258066634962 13914758 101 18113618958717117529 15183329 4 17240751900304846026 15461852 350 18342458158212270623 1577012 14 18334297595854016546 15849732 13 17894635842320777909 17857418 61 18407761448031097498 18335252 98 12391508694041865285 19489759 90 18060707177812092336 20511986 3 18408878551138023194 21033648 29 14996558572933052262 22224240 67 15195563489843013844 23081809 10 18334580183179589102 23175994 123 15647063684919295556 23402539 116 18260551142679951482 23559900 14 17988921205869324369 23576562 1 18336539539034717301 249057 3 18411982472938352097 2838139 119 17748826294453834029 3633792 109 18262801740045316321 397830 11 16987707060874403882 4015057 19 17386575807118470660 5085150 59 17846493742657722071 559249 180 18411699902824173811 57724786 102 15937268831056878117 6691757 9 18202292403134925347 67856867 119 18339929341519352296 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.22 20.93 2.09 1.57 6.64 1.73 0.6 -1.83 1.2 -4.38 0.81 -0.31 -0.18 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1094.865 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 69 9 24 8 36 40 61 35 25 48 29 68 63 32 65 54 57 27 42 28 33 6 37 66 44 38 10 45 46 23 21 2 43 3 13 70 55 64 58 11 41 19 62 51 17 15 31 56 14 12 22 4 16 59 49 5 52 20 67 7 30 47 50 53 34 26 18 39 60 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 0.28 11 -0.15 13 -0.15 14 -0.18 15 0.33 16 0.04 17 0.23 18 0.11 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.49 27 0.15 3 -0.36 30 0.15 33 0.15 34 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 6 0.08 7 0.03 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 15 16 17 rings 6 16 17 21 22 23 24 rings 6 6 7 8 9 11 13 rings 26 0 0 0 1 1 0 0 1 1