5353269 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 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 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 9 28 29 10 30 12 31 11 32 13 33 34 15 35 14 36 37 16 38 39 17 40 41 18 42 43 19 44 45 46 47 20 48 21 49 50 22 51 52 23 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 8 6 30 10 32 11 2 1 9 7 31 12 35 15 2 1 17 15 44 19 48 20 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 -0.5995 4.0241 3.7925 -0.0028 -1.327 0.0733 -1.4319 -0.2255 -1.2864 -1.2648 -1.5493 -0.2976 -2.8783 -2.9285 -0.1476 -4.2807 1.1176 -4.352 1.2202 2.4871 2.9185 3.2323 3.7065 0.8714 -2.2315 -0.5934 1.0861 -2.4137 -0.6934 0.4609 -2.0339 -1.9508 -1.5766 -0.7381 0.4481 -3.0378 -3.7011 -2.7609 -2.1254 -0.1341 -1.0104 -5.0872 -4.4505 1.994 -4.2391 -3.5654 -5.319 0.3431 3.3059 2.3236 3.8049 2.1353 4.0195 2.3392 4.3262 0.7752 1.5079 2.1022 0.7955 0.1335 2.138 -1.3561 2.1727 -2.1031 2.8245 2.8634 -2.9735 2.1966 0.7121 -3.7099 0.096 -3.3255 -1.3671 -2.27 -1.8828 -0.4396 -0.152 1.262 0.183 0.6036 2.8346 2.5334 -1.5971 -1.7179 1.6314 -1.9056 3.3676 3.9125 2.3878 -3.1712 2.305 2.7273 0.5855 0.1739 -4.7883 -3.532 0.6462 0.1783 -3.9385 -1.4778 -1.9504 -1.7932 -1.6559 -2.5631 -1.9911 -0.2187 0.2488 -0.8311 -0.3024 2.4315 -3.7484 -1.014 1.1674 -2.4453 -2.6931 -1.8248 -2.8247 -0.3457 -1.5298 0.1961 1.6698 -1.2766 2.0387 1.664 0.0225 2.0238 0.7323 1.6161 1.5538 2.26 1.9719 0.5046 0.2813 -2.271 -2.3311 -2.3502 -1.9709 -3.2498 -3.5521 0.3006 -0.766 -0.449 1.9878 2.2349 -2.0432 3.1185 1.5428 0.5883 2.1821 -0.174 0.677 1.5251 3.1035 0.5367 0.5331 2.1056 1.901 1.7444 1.9962 3.3389 2.5806 2.3169 0.159 -0.1108 -1.148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051AF3500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 17845949488659425433 11244481 83 17265835931036948625 12156800 1 17614612328027266950 12539773 59 17981302797491437254 12788726 201 17629732755897771493 13615921 28 17264118953456962095 14114207 22 10741276036362176526 35225 105 17418364796778947561 445580 13 18410573964378436129 469060 322 17024860700752776618 4918855 1 18191607267336991326 81228 2 17130398329162014148 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 6.37 4.6 3.72 0.26 1.87 2.79 -2.19 -6.04 0.5 -0.46 -1.68 0.14 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 868.596 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.9 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 46 88 73 32 64 28 63 9 71 38 21 10 39 54 62 69 90 72 1 100 74 51 94 34 12 99 97 14 75 30 26 47 77 27 85 89 48 55 92 76 25 11 40 59 79 68 58 29 13 52 3 86 36 81 41 33 15 45 4 49 87 24 93 57 66 80 44 65 50 91 95 61 70 78 17 60 96 82 6 23 8 83 67 20 19 84 37 18 56 98 35 5 43 31 22 42 7 53 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe 23 2 0 2 3 3 0 0 1 1