136449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 23 24 4 5 10 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 2 1 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 23 24 2.8858 3.9441 -0.9841 -2.2182 0.306 -3.5376 1.539 -4.7673 2.8322 -1.0025 -1.012 -2.1935 -2.1816 0.3136 0.3403 -3.5894 -3.5612 1.53 1.5345 -5.6786 -4.7688 -4.7977 3.8748 4.8793 -1.3445 0.6965 0.5946 -0.3099 -0.2274 0.4649 0.6729 -0.4288 -0.1183 1.2212 1.2685 -0.9759 -0.9515 -0.8728 -0.8908 1.0936 1.1407 1.3087 1.3273 0.1772 -1.0444 -1.0946 1.7091 0.3031 0.0117 -0.0164 0.0317 0.0123 0.0004 0.0115 -0.0124 -0.0341 -0.0047 0.9315 -0.833 0.8837 -0.8771 -0.8868 0.8736 0.9083 -0.8517 -0.9058 0.8674 -0.0319 -0.9391 0.8342 -0.0295 -0.0125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002150100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.4059 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 18413671318149895977 11987891 38 18411420618206846455 12932764 1 17131255905218137512 14123238 8 18260548948125716949 14325111 11 18410575067499040481 177051 138 18272090465600110391 17834076 25 18334296487451669836 190213 19 17675927594867161205 20279233 1 17749114391378129618 20645477 70 18337953389821565166 20719005 15 18410855468733927139 21293036 1 17675924304690168833 22485316 2 18410852166326199639 23402539 116 15936682744715863191 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 174.37 8.74 0.95 0.6 3.88 0.13 0 0.62 -0.08 -0.45 0 0.07 -0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 312.244 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 112.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 55 42 53 7 61 28 29 59 5 43 9 37 33 76 69 19 49 2 48 58 24 47 66 15 11 46 10 36 54 18 40 50 31 78 27 16 25 63 4 71 17 52 80 57 73 3 14 60 67 81 74 51 82 72 21 68 12 6 75 8 30 77 70 45 13 79 38 26 39 41 62 23 22 34 56 64 20 44 32 35 65 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.57 2 -0.8 23 0.37 24 0.37 7 0.06 9 0.57 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 donor 1 8 hydrophobe 5 3 4 5 6 7 hydrophobe 9 0 0 0 0 0 0 0 1 2