9917980 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 42 43 43 44 44 47 47 47 48 48 48 19 23 20 24 23 31 24 32 25 73 26 74 27 75 28 76 29 77 30 78 35 85 36 86 41 47 42 48 45 87 46 88 18 19 21 49 20 22 50 51 52 53 54 33 55 56 34 57 58 25 59 26 60 27 61 28 62 29 63 30 64 31 65 32 66 35 67 36 68 37 39 38 40 69 70 71 72 41 79 42 80 43 81 44 82 45 46 45 83 46 84 89 90 91 92 93 94 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 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 17 18 21 19 49 2 1 18 17 22 20 50 2 1 23 1 25 3 59 2 1 24 2 26 4 60 2 1 25 5 23 27 61 1 1 26 6 24 28 62 1 1 27 7 29 25 63 2 1 28 8 30 26 64 2 1 29 9 27 31 65 1 1 30 10 28 32 66 1 1 31 3 29 35 67 1 1 32 4 30 36 68 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 -2.2404 3.0374 -1.8746 4.3229 -4.5278 5.2546 -5.7263 7.8142 -3.717 7.815 0.0966 4.1714 0.2165 -3.9505 -2.4793 -3.3576 -0.7301 0.631 -0.9345 1.8195 -0.9167 0.6019 -2.4788 4.1675 -3.9913 5.4002 -4.3351 6.6806 -3.5453 6.7339 -2.0558 5.4257 -1.33 -0.4569 -1.2641 5.4099 -0.3592 -1.7317 -2.6827 -0.1594 -0.7409 -2.7093 -3.0645 -1.1369 -2.0937 -2.4118 1.5757 -4.1726 -1.563 0.83 -0.2055 -0.8087 1.7314 1.8471 -0.0026 -1.6815 0.4628 1.5763 -2.0516 4.0163 -4.4556 5.4595 -4.1665 6.7786 -3.9405 6.9299 -1.625 5.2706 -1.6121 -1.3377 5.4943 6.2182 -4.1225 5.1979 -5.9115 7.7467 -3.3568 7.6439 0.6761 -1.9028 -3.4483 0.8292 -4.1219 -0.8919 0.5807 4.1814 -3.4509 -2.9729 2.1995 1.8152 1.8301 -5.212 -3.543 -4.0655 1.5645 -0.5711 3.7551 1.2764 2.4334 -1.6148 4.8381 -0.689 6.8768 2.188 5.5302 3.9526 -5.2328 -2.1122 -5.8983 -4.825 -0.3246 -0.8663 1.1735 0.0476 -0.595 -1.1246 2.9418 0.231 3.1616 -0.673 4.6433 0.1354 5.5004 1.3415 5.1511 2.1337 -2.0109 -2.1091 5.9099 3.2742 -2.9841 -1.657 -2.3449 -3.4703 -4.2912 -2.566 -3.6523 -4.3794 -4.6254 -3.9272 -4.8093 -0.7064 -0.8517 -1.8453 1.775 1.3626 1.0107 0.2251 -0.3437 0.0697 -0.179 -1.502 3.1856 0.6618 2.7515 -1.2517 4.9795 0.4491 5.3531 1.0031 5.3921 2.5652 5.6516 6.9923 2.8895 3.9879 2.7772 -1.1206 4.5312 -0.9987 7.0208 2.5048 -2.665 -0.5872 -1.5962 -3.8348 -3.8989 -5.4372 6.0212 4.6706 -5.9428 -5.7181 -5.6855 -4.0632 -4.4686 -0.5243 -0.1507 -0.3479 0.3932 -0.3103 1.1082 -0.9254 -1.028 1.105 0.1812 -0.0228 0.5843 -0.3033 1.8289 -1.5348 2.9019 -3.3047 3.0316 -3.4332 0.2886 -0.2591 -0.0014 0.0911 1.807 -1.7909 0.1052 0.0314 0.0761 0.0424 -0.0779 0.2528 0.9115 -0.6852 0.8643 -0.626 2.1337 -2.2292 1.9246 -1.6389 2.3704 -2.5696 2.1988 -2.2936 2.6725 -2.9747 2.5005 -2.6984 2.7374 -3.0391 2.8162 -3.2121 -0.1829 0.1904 0.553 -1.0732 -0.424 1.1715 2.3587 2.2291 -2.3306 -2.1278 -0.8777 1.0311 0.9808 -0.8871 -1.1076 1.2987 1.924 -1.71 -0.1172 0.3723 2.9304 1.783 -2.6608 -1.453 -1.8423 1.9406 1.0851 -0.9422 -0.3074 0.6001 2.3242 -2.5177 2.0129 -2.0276 2.5467 -2.7429 2.5146 -2.1904 3.0322 -3.4166 3.0215 3.5816 1.8065 -3.5045 -3.9153 -2.1825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097561C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 156.317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 147.334 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11227688 84 17834680774332667028 11297750 10 17332586315793002979 11763715 3 17909277119745596836 15513586 35 17909287002365631080 15775530 1 17837247833166943147 17980427 26 17900535683886632607 19319366 153 18120092780276736913 27425 322 18190744120084655735 376196 1 17980776938569089229 469060 322 17772200953139021534 550186 7 18265923339419196019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 893.91 13 11.62 4 34.48 12.58 -1.12 9.62 -4.45 -17.3 7.1 -5.39 -7.99 -3.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1866.9 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 501.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 34 58 100 82 22 90 84 53 102 32 89 91 41 61 88 44 4 31 75 10 99 28 92 16 86 45 25 96 52 98 87 2 36 81 29 49 17 70 60 35 40 93 13 95 54 97 73 18 43 85 51 101 71 76 63 23 42 83 55 5 72 57 37 8 103 78 67 50 30 79 27 24 19 77 80 39 11 21 46 33 68 94 64 74 14 69 47 7 38 65 6 66 59 62 48 12 9 20 15 56 3 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 62 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.36 14 -0.36 15 -0.53 16 -0.53 19 0.28 2 -0.56 20 0.28 21 0.14 22 0.14 23 0.56 24 0.56 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 -0.14 34 -0.14 35 0.28 36 0.28 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.15 41 0.08 42 0.08 43 -0.15 44 -0.15 45 0.08 46 0.08 47 0.28 48 0.28 5 -0.68 6 -0.68 7 -0.68 73 0.4 74 0.4 75 0.4 76 0.4 77 0.4 78 0.4 79 0.15 8 -0.68 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.4 86 0.4 87 0.45 88 0.45 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 17.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 29 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 17 18 21 22 hydrophobe 6 3 23 25 27 29 31 rings 6 33 37 39 41 43 45 rings 6 34 38 40 42 44 46 rings 6 4 24 26 28 30 32 rings 48 12 12 0 0 0 0 0 1 5