68630047 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 9 8 8 7 7 7 7 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 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 10 11 12 13 13 14 14 15 16 17 17 19 19 19 20 21 21 22 22 22 23 23 24 24 25 26 26 27 27 27 28 28 29 29 31 31 32 32 33 20 16 22 18 27 5 10 19 11 12 15 30 9 10 11 12 13 15 14 17 16 34 20 21 35 18 18 36 37 38 39 23 24 40 26 41 42 25 30 25 43 44 28 29 45 46 47 31 48 32 49 33 50 33 51 52 1 1 1 1 1 1 1 1 2 1 2 3 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 -1.5386 2.1506 1.7695 -4.7103 -4.1642 -2.8799 0.7614 -2.5866 -1.4528 -3.8174 -2.8737 -1.6655 -0.1714 -1.9697 -3.9694 0.9123 -0.5568 0.7193 -6.1285 -1.3213 -1.7441 2.4327 -0.447 -0.8699 -0.2213 3.9044 2.4874 4.4128 4.764 0.2199 5.781 6.1321 6.6407 -0.0401 -4.9143 -0.6817 -6.5663 -6.5887 -6.2667 -2.2407 1.8996 2.1276 -0.6937 0.4576 3.2981 1.8308 2.9216 3.7537 4.3802 6.1771 6.8016 7.706 2.2009 -1.35 -4.0593 -0.1589 1.0361 -3.3527 4.8734 -0.628 -1.4701 -1.194 0.7482 -2.8447 -0.9662 1.8237 -2.5485 -1.8354 -3.6824 -3.1923 -0.2409 2.5252 2.1613 -0.0101 3.5645 3.2008 3.9023 0.1241 -4.2838 -0.1215 0.4945 4.2869 0.0035 0.6194 0.3739 0.0844 -3.0185 -4.749 -0.9718 0.7375 -0.552 1.6237 0.2705 0.6811 3.4632 4.7097 -4.9876 -4.7198 -3.3496 -0.4138 0.6866 -0.1886 0.9073 0.4709 1.7494 -0.7959 -0.3204 0.2318 -0.0454 0.3931 2.026 -0.0712 -0.1434 0.2313 -0.2291 0.1023 -0.4455 -0.5519 0.4631 -0.5049 0.0337 -0.2655 0.4947 0.4644 -1.8862 -0.3953 0.1463 -2.2045 -1.1882 -0.1353 0.8911 1.1401 -1.1694 1.1836 1.3816 -0.928 0.3475 -0.6634 0.701 0.2162 -0.1897 0.3335 1.5331 -2.6905 0.5236 -1.191 -3.2435 -1.4524 0.6838 1.6507 1.2612 1.9533 -2.1678 2.3745 -1.7333 0.5353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0417361F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.0348 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18198340659222625695 10256941 240 17754987862810462876 10290309 65 18263362495534713007 10670039 82 18336559239943572510 10675989 125 17326321135619322317 1100329 8 18267029529952836213 12156800 1 13771862203032039760 12422481 6 17692224740882659096 12788726 201 18334583490462740634 13140716 1 18266739271330207223 13402501 40 18343018913052431048 13773456 30 17683223782120310516 14068700 675 18129094692700224349 14117953 113 18335706026735074957 15001296 14 18115312327415961116 16112460 7 18127709311769772825 19611394 137 17824841159024911555 20600515 1 18339657740023349317 20642791 178 18116451404218936949 22311459 1 18194122043592973351 24771293 8 18341336618071675641 25019877 29 17131279093747265031 392239 28 18343308079993841641 469060 322 18335715917913200088 50150288 127 16627998300609395744 57527358 35 15720498851068224821 9961470 85 17763169255796940832 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.19 11.12 6.41 1.4 12.22 1.59 -0.02 -1.96 1.7 -1.31 1.11 0.57 1.65 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1436.289 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 37 42 32 22 41 45 44 19 49 59 29 21 47 30 7 38 43 51 27 2 26 3 36 58 16 23 24 33 61 15 50 11 4 53 62 25 55 46 54 34 12 13 17 31 48 52 14 35 18 20 56 60 39 57 40 5 8 28 9 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.15 11 0.23 12 0.31 13 -0.15 14 0.05 15 0.16 16 0.08 17 -0.15 18 0.08 19 0.26 2 -0.36 20 0.19 21 -0.15 22 0.42 23 0.07 24 -0.15 25 -0.15 26 -0.14 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.48 31 -0.15 32 -0.15 33 -0.15 34 0.15 35 0.15 36 0.15 4 0.31 40 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 5 8 10 11 rings 6 14 20 21 23 24 25 rings 6 26 28 29 31 32 33 rings 6 6 8 9 10 12 15 rings 6 9 12 13 16 17 18 rings 33 0 0 0 0 0 0 0 1 1