8129 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 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 24 3 4 9 10 5 11 12 6 13 14 7 15 16 8 17 18 19 20 21 22 23 1 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 -4.3245 0.5916 -0.6473 1.9089 -1.9305 3.1473 -3.1704 4.425 0.5534 0.5749 -0.6468 -0.6092 1.9482 1.9245 -1.9451 -1.9629 3.0994 3.1714 -3.2054 -3.2029 4.517 5.2986 4.4437 -4.3011 0.3041 0.4267 -0.471 -0.3541 0.3581 0.5421 -0.5247 -0.2812 1.0746 1.0866 -1.1186 -1.1246 -0.9828 -1.0332 0.9963 1.0416 1.1958 1.188 -1.1379 -1.1882 -0.9278 0.3774 -0.9116 0.8238 -0.0212 0.0398 0.0129 0.0496 -0.0197 0.0021 -0.0046 -0.0589 0.9243 -0.8366 0.8979 -0.8669 0.9477 -0.8122 -0.912 0.8381 -0.8764 0.8872 0.901 -0.8745 0.8196 -0.0891 -0.9537 -0.8428 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FC100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.1294 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 18410575093253020000 14325111 11 18410573993773144699 17834076 25 16588024606367067621 190213 19 17203894071555104874 20719005 15 18410575093258379210 22485316 2 18059852874488990126 23402539 116 17489581247379128501 5460574 1 9295291642183417874 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 158.77 8.49 0.78 0.61 0.03 0.01 0 0.11 -0.18 -0.03 0 -0.05 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 273.652 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 56 45 68 67 25 40 7 38 64 19 22 8 57 12 69 27 3 51 39 49 4 29 60 30 33 65 13 37 15 50 9 66 14 20 48 2 59 58 26 11 41 63 24 61 23 31 16 36 42 62 21 46 55 44 35 53 52 10 5 28 32 18 54 43 47 6 34 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 24 0.4 7 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 1 donor 1 8 hydrophobe 5 2 3 4 5 6 hydrophobe 8 0 0 0 0 0 0 0 1 1