6713972 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 19 1 1 12 8 11 15 20 3 1 13 3 11 14 21 1 1 14 1 13 16 22 3 1 15 1 12 4 23 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 -1.753 -1.7152 -2.3299 -1.9604 -4.0539 2.4866 4.0816 1.0643 3.3537 3.082 -0.8039 -0.1062 -1.5792 -2.5093 -1.0618 -3.224 2.3142 4.7143 -0.0828 0.2249 -0.8627 -3.276 -0.4957 -2.5068 -3.8414 0.9274 -2.1659 -1.7048 -2.1729 -4.7156 5.3799 4.7797 5.025 -0.7951 2.3508 0.3527 1.3075 -2.1964 1.917 -2.3977 0.1501 -0.2309 -1.6914 1.2624 0.9758 0.0323 -0.4891 0.3242 -1.7683 0.6973 0.199 1.5768 1.9338 -0.7541 0.2542 -0.0523 -2.5717 -1.6208 -0.8542 2.4865 0.6757 1.9354 -1.5014 -0.1421 1.288 -0.2317 1.0298 -0.5952 -2.4095 2.0994 0.4932 -0.0026 -0.1185 0.3725 -0.0772 0.0519 -0.7628 0.5739 -1.2442 -0.1449 1.5893 -0.5709 0.0903 -0.3744 -1.5263 0.9964 -1.5132 0.109 2.448 -0.7679 -1.462 0.3591 -1.4462 -3.0808 1.3896 0.6502 0.4242 -0.4432 -1.3309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0066727400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.9778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.956 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11137873 295 18261675857429118794 11357001 24 17489315152748682121 11578080 2 17488155219368778537 12824470 246 18343302578161951427 13024252 1 16660369164603494937 14123260 362 12757149065318087694 15375462 189 17774437325218578422 15906896 17 17559400154307500065 16945 1 17912625093596600013 19433438 38 18113610205826813510 19868273 293 12612746943177296128 200 152 18342457084037864776 20871999 31 17676476268280699911 23557571 272 17822282535062369869 23559900 14 18335408110871773004 23598288 3 17489595583943357449 4072396 5 16845027774949813323 5262128 65 17603873325123618244 58051976 100 18343589520732249860 84936 31 17616813670797488157 90316 7 16056882446427144563 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.4 7.38 2.17 1.48 6.86 0.56 0.06 4.5 0.77 -0.09 -0.03 -1.56 -0.46 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 626.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 85 84 42 55 70 15 71 73 75 76 50 37 59 53 58 51 8 77 63 72 39 87 66 81 23 60 11 82 67 7 79 18 54 27 32 34 74 17 49 78 61 12 56 25 62 64 10 86 69 5 80 22 24 43 2 48 44 65 30 9 57 68 83 4 20 46 33 41 47 38 28 40 21 3 35 19 36 16 52 31 29 6 26 45 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 18 5 3 2 0 0 0 0 1 2