8133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 5 7 8 22 4 5 9 10 6 11 12 13 14 17 18 19 8 15 16 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.6145 -4.2088 1.7799 3.0451 0.5231 4.2976 -1.8246 -2.9978 1.7686 1.7669 3.0422 3.0701 0.5088 0.4988 -1.8697 -1.8709 4.3192 4.3479 5.1916 -2.9711 -2.9838 -4.218 -0.3419 0.1882 -0.349 0.5042 0.5095 -0.3569 0.4034 -0.5574 -1.0041 -1.0169 1.1672 1.1416 1.1466 1.1478 1.0359 1.0625 -0.9816 -1.012 0.2744 -1.2364 -1.1738 0.7005 -0.0022 0.0173 -0.0174 -0.0092 -0.0092 0.0261 0.0058 -0.0112 -0.8976 0.8531 0.8638 -0.9006 0.8829 -0.9002 0.9005 -0.8697 0.9248 -0.8494 0.0299 0.8475 -0.9157 0.8438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FC500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.5519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575093258307745 14325111 11 18410855473023639182 190213 19 15626227926534901532 20719005 15 18410856568403894915 21293036 1 11963390743316512838 22485316 2 18342734126518830518 5460574 1 9223234043855836364 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 8.15 0.77 0.59 0.4 0.01 0 -0.62 -0.07 -0.07 0 -0.06 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 265.273 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 102.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 20 72 17 69 36 67 66 13 6 26 70 7 58 50 59 51 10 19 16 27 47 15 64 38 18 57 52 14 62 56 71 12 63 5 65 9 34 30 68 11 21 1 46 61 45 53 39 60 24 37 41 29 8 23 43 55 44 49 40 31 42 54 3 33 22 48 4 35 32 25 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.56 2 -0.68 22 0.4 5 0.28 7 0.28 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 2 donor 1 6 hydrophobe 8 0 0 0 0 0 0 0 1 1