75330 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 14 16 22 52 22 5 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 43 44 45 46 47 17 18 19 48 20 49 21 50 21 51 22 1 1 1 1 2 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 1 1 2 1 1 1 2 1 2 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 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 2.9844 8.7515 8.396 -4.4427 -5.6778 -3.1367 -7.0086 -1.9039 -8.2109 -0.6001 -9.5497 0.5946 -10.7557 1.91 -12.049 4.2066 4.5459 5.1117 5.7901 6.3561 6.6953 7.9929 -4.5723 -4.3747 -5.5137 -5.7648 -3.0057 -3.209 -7.1655 -6.9453 -1.825 -2.0443 -8.2396 -8.0791 -0.6766 -0.4426 -9.5247 -9.6705 0.4472 0.6633 -10.8225 -10.6283 1.8744 2.0277 -12.0238 -12.8995 -12.2197 3.8824 4.8523 6.0383 7.0302 9.6239 1.3576 -0.2914 -2.054 0.5399 -0.3147 -0.083 0.2095 0.7778 -0.6551 0.1675 -0.0825 1.0806 -0.9294 0.4834 -0.3585 0.7798 -0.4107 1.3834 -0.9975 0.7966 -0.3939 -1.0055 1.5297 0.6951 -1.3246 -0.4225 -1.0685 -0.2489 1.2302 0.2753 0.9328 1.7675 -0.7621 -1.6625 0.0017 -0.8113 0.0101 0.932 2.0606 1.2742 -0.977 -1.9557 0.3384 -0.4921 -0.3318 -0.9762 0.6592 -0.8975 2.3109 -1.9217 1.3002 -0.7124 0.4943 -1.3085 0.082 -0.1064 0.1984 0.3927 -0.353 0.0987 0.0347 0.6188 -0.4424 0.3236 -0.034 0.8086 -0.5961 0.2668 0.9098 -0.6062 0.6798 -0.8361 -0.1932 -0.4322 0.3478 -1.1901 -0.1988 1.2871 -0.0709 1.4746 0.017 -1.4459 -0.9845 0.5509 1.126 -0.3788 1.7001 0.1502 -1.5355 -0.0424 0.7945 -0.7544 1.0589 -0.3973 1.8947 0.3186 -1.6902 -0.2912 -0.2307 1.6184 -1.1093 1.1952 -1.5231 -1.4633 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001264200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.0405 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9511461121610120201 10299344 5 18411421700063598201 106641 1 10231755596367235201 11315181 36 12685090372934382165 11408170 108 16988572264365736239 11638347 137 14836409116489634756 12498461 61 15841262750061779967 12592606 108 18413389839073377521 14202775 3 18343024415639611487 14251764 46 16415761934138057253 14344974 52 14779556716413481897 14428016 248 13334734614491866383 15183329 4 18113618958970202088 15247644 1 17561084704974469471 155225 1 12179849407481576014 15690457 1 17704069594621476350 15773216 30 17023735715843378611 16728433 110 18272365403721558048 1754911 235 16877941655542871775 1818759 1 18272653459125833279 21095086 128 18411136935664022173 21130991 4 18263923242877137626 21150785 3 16515404066480846600 21362267 2 12829771894707676663 21362267 313 9150636590621644149 21792934 111 13398629450588716523 21792961 116 18131348597728756449 22224240 67 11095882661565694788 232437 2 18413388748937752199 246663 6 18272934920832266825 28498 318 18412543206667224793 33684 2 17275105038346906849 59520647 119 18261394498570552307 59520757 100 17676778681155550587 59521099 67 18410576219274365756 59521120 56 16271349920646185471 59682541 35 11167939173925283885 67123 10 17385441034452220587 8209 1 17748823034757797953 9663363 56 18273210907437054352 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 435.14 42.96 1.25 0.89 88.08 0.15 -0.04 16.05 -11.9 -2.41 0 -0.96 -0.02 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 850.439 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 262.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 13 64 59 2 12 49 62 70 10 35 55 39 47 19 58 29 37 60 56 52 4 50 34 15 28 31 30 17 33 6 61 51 26 21 18 36 7 42 38 68 11 24 40 27 48 54 14 32 67 63 65 43 8 23 5 25 20 53 41 46 57 69 44 3 9 16 66 45 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 14 0.28 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.09 22 0.63 3 -0.57 48 0.15 49 0.15 50 0.15 51 0.15 52 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 22 anion 6 16 17 18 19 20 21 rings 22 0 0 0 0 0 0 0 1 1