5280492 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 8 8 8 8 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 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 14 15 15 15 16 17 17 18 18 19 19 21 21 22 22 23 23 24 11 50 17 54 20 56 20 6 7 25 26 9 27 28 12 29 30 10 11 31 32 15 33 34 13 35 36 18 37 16 38 20 39 40 16 17 41 42 43 44 45 46 19 47 21 48 22 49 23 51 24 52 24 53 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 11 1 8 18 37 1 1 17 2 19 14 47 2 1 12 7 38 16 14 46 1 1 18 11 48 21 23 51 1 1 19 17 49 22 52 24 2 1 23 21 53 24 55 22 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 56 6.0865 -3.2325 2.1438 1.0879 -4.3553 -3.2825 -4.0263 4.7591 -3.0155 3.3946 4.7827 -5.07 3.3874 -3.8689 -2.0792 -4.9992 -2.7735 4.4897 -1.4989 2.0815 3.3058 -0.3125 2.0889 0.9062 -5.2946 -4.5463 -3.5966 -2.3442 -3.0334 -3.9426 5.5299 5.0494 -3.9693 -2.5974 2.6246 3.1178 4.1123 -5.9306 3.5726 4.1824 -4.2967 -3.4414 -2.4921 -1.9254 -1.1049 -5.7964 -2.5746 5.3333 -1.5712 6.0687 3.2476 -0.2481 2.131 -4.007 0.8334 1.3048 1.5492 4.1097 -4.5197 -2.5438 -1.644 -2.681 -0.6922 -0.4213 -3.7493 -1.0185 1.1149 0.365 -2.5459 2.0743 -4.8622 1.5984 2.7977 1.7885 2.9474 -3.1622 2.2464 2.4918 2.1492 2.6076 -2.1676 -1.0473 -3.1835 -2.1627 -0.2545 -1.2699 -0.8221 -0.7439 -4.1983 -3.2705 -0.6224 -0.7219 1.4915 0.1005 -2.86 -2.9473 2.7549 1.2415 -5.4076 -5.5736 -4.459 2.3048 2.2753 1.8858 3.4486 2.519 2.702 1.9937 1.6838 4.0168 3.0822 -4.9274 -0.9978 -0.6381 0.0602 0.4258 0.4705 0.8268 -0.6861 -0.6633 -0.2363 -0.2972 -0.6004 -0.9045 -0.3794 0.4846 0.1977 -0.3822 -0.3122 0.7147 0.4713 0.0709 1.1496 0.0418 0.3735 0.8102 0.2498 1.3723 1.7506 1.0604 -0.5345 -1.6152 0.0081 -1.6715 -0.539 -1.1295 -0.9695 0.7209 -1.3804 -1.5128 -1.4126 0.2594 1.2331 1.0551 1.0521 -0.6195 0.4884 -0.5978 -1.2562 1.3972 1.4344 -1.0728 2.1344 -0.9225 -0.6055 -1.2185 1.7861 0.3631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005092EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.1231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11186622 123 18410287004068904187 14251757 5 18409731746760645011 144659 178 17975136753246220277 15320467 1 18338797926457536115 16112460 7 18056769723931668593 23379529 103 18194684989129458585 23559900 14 18339915026051048097 325973 47 18123753041416013103 4073 2 18342738537313899360 437795 96 18339077223954659547 444735 86 18340470236451172725 463206 1 18411704278820887561 50150288 127 16700361662174513675 508706 21 18120649394910666723 56633871 153 17907024225031930731 59755656 215 18411133654114277573 6433294 58 18339642231017541226 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 12.95 7.13 0.94 4.22 6.24 -0.02 -2.49 2.7 -3.77 -0.65 0.18 -0.26 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.804 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 48 88 34 80 63 62 21 68 92 42 31 72 87 46 27 85 29 54 59 98 90 95 96 57 101 86 11 8 32 77 23 89 35 73 64 26 51 39 94 82 76 53 100 49 84 33 16 67 74 28 43 6 24 52 13 50 66 78 12 91 65 83 99 22 45 15 14 70 47 75 60 55 44 69 38 37 2 40 17 10 97 93 71 9 7 81 56 61 36 5 30 41 25 19 18 58 3 79 20 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 11 0.42 12 -0.29 13 0.06 14 0.14 16 -0.29 17 0.42 18 -0.29 19 -0.29 2 -0.68 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 38 0.15 4 -0.57 46 0.15 48 0.15 49 0.15 50 0.4 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.5 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 5 5 6 7 9 12 hydrophobe 24 2 2 0 4 4 0 0 1 1