51360521 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 16 8 8 8 8 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 27 27 27 28 28 29 30 30 31 32 32 33 33 34 34 35 36 2 3 6 13 15 29 35 12 16 14 15 18 10 23 27 10 20 31 36 15 17 37 14 38 39 40 41 19 42 43 44 45 46 20 47 48 21 22 23 24 49 25 50 51 26 52 26 53 28 29 54 55 30 31 32 33 56 57 34 58 36 59 35 60 61 62 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 12 6 15 17 37 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 0.7658 -0.4289 0.9587 3.6375 0.9121 0.9496 3.8446 3.4737 3.7594 3.2863 -7.2888 2.1343 2.1752 3.5071 3.2738 0.5426 1.728 4.8523 -0.9194 4.2433 -1.3188 -1.8769 4.0704 -2.6756 -3.2337 -3.6331 3.0563 -5.0408 1.5709 -5.5114 -5.9621 0.6988 -6.8697 -0.5776 -0.3946 -7.7091 2.4679 2.0031 2.145 3.5253 4.2968 1.1582 0.7325 0.8876 2.5644 1.4282 5.4266 5.5679 -0.5834 -1.5786 4.3064 -2.9403 -3.945 3.5917 3.3781 -4.86 -5.6816 0.9484 -7.2604 -1.514 -1.0573 -8.777 -2.8457 -2.1931 -4.2677 -1.5541 5.004 -2.4917 -1.7704 2.6347 1.0076 2.2443 -1.0017 -3.0801 -1.9926 -2.4487 -2.0728 -1.1313 -3.5336 -0.7206 -0.8697 0.6359 0.1974 -1.6943 1.6615 0.4399 -1.4517 -0.3848 3.9423 -0.133 4.046 1.1555 -1.1678 3.3555 1.3665 3.9256 4.924 0.2645 -3.9854 -0.9201 -2.2267 -3.5299 -2.2403 -0.3816 -0.9982 -4.2344 -4.0386 -2.6998 -0.7009 -0.9483 0.8424 -2.5231 1.7749 1.2649 -2.102 4.1784 4.6629 2.0249 -2.2068 2.5413 2.3627 3.6427 5.6294 0.3759 -1.2678 -1.7705 -1.4839 2.1737 -0.3048 0.4035 -0.1259 -0.28 -1.6579 -1.5513 -0.22 1.1027 -1.9617 -1.3837 1.1145 0.8515 2.5044 -0.2154 0.6212 -0.4343 -0.1836 1.212 0.4609 -0.3975 0.9981 0.1933 0.1578 -0.0284 0.3991 -0.2562 -0.0202 1.2084 -0.466 0.9875 0.059 -0.4383 0.5864 -1.8493 -3.0321 -1.2168 -2.1143 0.3411 1.9219 2.4562 3.0002 3.147 0.7189 -1.0129 -0.6571 1.8487 1.5095 -1.0531 1.4999 1.0844 -0.6028 -0.2516 0.1218 1.8738 -0.6393 1.4461 -0.4206 -0.5946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB30900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.4635 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17240490208892149358 10190206 1 17976580288630927956 10675989 125 18339646757834989672 12107698 1 18266462006007574302 12788726 201 18047761390705301771 1361 2 18271525407033940197 14117953 113 18271811250472789924 14725015 67 18409441463122801048 14931854 50 18337410304582336452 15264996 151 18115305558458033105 15328829 1 17416711136487820721 15351334 14 18116128109673147615 15351339 4 18408322172596082016 18681886 176 18342737386578979822 19026451 147 18411136896735218058 19315092 285 16952517001504930954 20764821 26 17906469735425675276 21344244 78 17971449837898939146 23559900 14 18196943179823260791 24771750 20 18191877923332969717 3298306 158 18265901452207729385 394071 54 18270975582896195139 5109719 28 18264777734771729057 513532 50 18060146448773546668 5265222 85 17614292486034712421 57527306 92 18335416860226401338 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 691.35 13.48 6.49 1.64 29.73 7.37 -0.15 -0.55 2.42 -6.5 -0.67 -1.7 -1.52 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1485.98 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.8 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 99 31 70 118 83 115 71 93 53 123 107 19 23 125 94 82 66 42 75 2 98 86 96 26 14 39 124 80 117 89 95 121 50 5 18 41 79 13 106 38 120 24 45 74 85 104 114 116 73 90 65 29 81 111 3 49 78 119 109 58 57 43 61 36 88 105 25 64 51 33 11 40 27 21 52 10 91 77 20 62 92 60 55 113 8 67 122 22 6 97 47 87 17 12 76 46 48 68 72 102 101 4 100 7 56 30 69 32 112 44 110 84 34 37 35 59 63 108 9 103 54 16 28 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 1.33 10 -0.42 11 -0.62 12 0.42 13 0.11 14 0.3 15 0.57 16 0.5 18 0.48 19 -0.14 2 -0.65 20 0.05 21 -0.15 22 -0.15 23 -0.3 24 -0.15 25 -0.15 27 0.44 29 -0.04 3 -0.65 30 -0.15 31 0.16 32 -0.15 33 -0.15 34 -0.15 35 -0.01 36 0.16 4 -0.57 49 0.15 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 7 -0.66 8 0.31 9 -0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 5 29 32 34 35 rings 5 8 9 10 20 23 rings 6 11 28 30 31 33 36 rings 6 19 21 22 24 25 26 rings 7 1 6 7 12 13 14 15 rings 36 1 0 1 0 0 0 0 1 2