4105344 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 16 8 8 8 7 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 15 17 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 11 14 15 16 18 10 12 15 14 18 32 16 38 39 9 10 26 27 11 13 28 29 12 30 31 14 16 17 33 34 35 19 20 36 37 21 22 23 40 24 41 25 42 25 43 44 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 0.6164 6.6561 0.884 -2.0675 4.5896 -1.2881 0.5461 3.6493 2.3294 4.7921 2.2165 3.3456 1.0694 0.0523 5.617 0.844 5.4074 -2.256 -3.6375 -4.6404 -5.4036 -4.7863 -6.3326 -5.7151 -6.4882 3.7424 3.7179 4.8431 5.7476 3.0977 3.5415 -1.5956 4.6201 6.3328 5.153 -3.5974 -3.9769 0.4947 0.3702 -5.2889 -4.1873 -6.9342 -5.836 -7.2112 0.9762 1.1652 -3.7477 1.2865 0.9216 -0.8263 -3.115 -1.3558 -0.7771 -0.517 0.5459 1.5237 -1.4426 -0.605 1.658 -2.8246 3.1493 0.1078 -0.5262 0.1309 1.1885 -0.3312 1.7967 0.277 1.341 -2.3913 -1.3595 -0.6396 -0.8585 2.4349 1.7883 -1.7728 3.3711 3.6257 3.5644 -1.6003 -0.4599 -2.3929 -4.0685 1.5522 -1.1579 2.6254 -0.0773 1.8147 0.8593 -1.0223 0.6051 1.3878 0.0201 0.6861 -1.5585 -0.307 0.0849 0.2774 0.4648 0.5528 0.1132 0.518 -0.5762 -0.2293 -0.6684 1.1058 1.1685 0.2565 0.7301 -1.0436 -0.1141 -1.888 -1.4232 0.038 -1.4017 1.3667 -0.1332 0.0024 1.598 0.4774 -1.3936 -1.0067 0.3103 0.9502 2.2105 -2.2701 -1.8572 1.7473 -1.4152 0.2475 -2.9076 -2.0808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EA48000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.657 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17761495786304734874 10693767 8 17488748861585479198 10763959 59 17967818275514706500 10906281 52 18336559235042203385 12236239 1 17417806215049976123 12730499 353 18335424530668772619 12788726 201 17059495107244100425 12838862 33 18341323479857057248 13257819 101 17749380464818479239 13540713 5 17700423481294195691 13685833 64 10303815376042642652 13911852 28 9511192827793212401 13911987 19 18342463672254303529 14251764 18 10953747711548688928 14251764 30 11167943558575280997 14528608 73 18201715159044734001 14767858 380 18059856181508345385 14931854 50 18130799966605696464 15131766 46 16880491556426445868 15183329 4 17989486316713657669 15238133 3 15140682466359081965 15510800 12 14117220833443268317 15537594 2 17346595267062952903 15961568 22 18040154002644050837 17980427 23 16443349822797504623 18335252 98 18408887335744251603 18681886 176 16343408579629708265 190975 80 9655568591951446828 200 152 17917707977343778617 20028762 73 17703223989045629550 20281389 69 17240480299911629561 20567600 247 14189303629578785188 21033648 29 16660368069159741051 21054139 6 17774708814792289903 21521239 73 17203616960803393758 21637258 2 13542468652566349072 22393880 68 17703213114414366263 23559900 14 18341607127443356081 25147074 1 17773038553660818043 2838139 119 18186514419069773500 328310 630 18337120024738311881 33382 64 13182750242469454908 335352 9 18412833478528183822 4058900 60 18335426746286250531 6371009 1 18342736317401045240 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.79 16.71 3.02 1.32 8.55 1.82 -0.3 -13.52 -6.43 -3.45 -0.64 1.54 -0.05 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.043 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 72 39 78 68 8 73 49 69 38 40 56 82 51 70 48 81 67 46 83 65 31 76 19 7 55 41 66 29 18 52 71 42 60 11 16 17 54 24 64 43 47 32 45 20 75 74 79 57 59 58 35 30 28 21 33 36 23 77 27 62 34 10 14 80 53 5 63 22 9 37 25 15 12 44 13 26 50 61 3 6 4 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 0.3 11 -0.14 12 0.48 13 -0.09 14 0.1 15 0.57 16 0.72 17 0.06 18 0.57 19 0.2 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 32 0.37 38 0.37 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 -0.49 7 -0.8 8 0.18 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 9 11 13 14 rings 6 20 21 22 23 24 25 rings 6 5 8 9 10 11 12 rings 25 0 0 0 0 0 0 0 1 7