52892806 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 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 2 2 3 3 4 5 5 6 6 6 8 8 8 9 9 9 10 11 11 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 7 11 10 15 14 27 15 7 12 7 10 13 9 14 17 15 28 29 16 12 18 19 20 30 22 21 31 23 32 24 33 25 34 21 35 36 26 37 26 38 25 39 40 41 42 43 44 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 -0.7471 -1.8305 1.6129 -1.4758 -0.3819 -2.5879 -1.2542 1.2174 -0.1045 -2.8355 0.7854 0.7931 -3.6356 2.013 -1.1923 -4.1308 1.6429 1.9004 1.9594 -4.931 -5.1787 3.2342 2.8642 3.0417 3.073 3.6599 2.4885 -0.0017 -0.4392 -3.4606 -4.3318 1.0317 1.8834 1.9953 -5.7468 -6.1872 3.9039 3.1944 3.9162 3.97 4.6095 2.6113 3.447 2.0132 -2.3126 1.1947 2.6816 2.1597 -1.1868 -0.8057 -1.3585 2.0974 2.8205 0.4502 -2.5346 -1.8554 -1.5443 2.0626 2.054 0.9677 1.4586 -3.2575 -1.9033 -1.0269 0.2292 1.3889 0.785 -3.2886 -2.621 0.7501 2.595 3.8017 3.0437 -2.5245 1.9453 1.4741 -3.7804 -1.3834 -1.6017 0.6321 1.3175 0.2851 -3.8415 -2.6549 0.2231 1.56 3.0875 3.1414 -1.2452 -1.0325 1.4532 1.0668 1.0463 0.0651 0.0807 -0.8379 -0.8353 -0.4887 -0.4867 0.7355 0.615 0.3072 -0.119 -0.4926 -2.0025 -0.9405 1.5296 0.6112 0.0574 0.2877 -2.0221 -0.1353 1.084 -0.877 2.5756 -0.3555 -1.8563 1.0525 -0.9227 -2.901 -1.8917 2.4829 1.0397 0.0545 1.1376 -2.928 -0.4685 1.6961 -0.8928 2.9127 2.3795 3.397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0327148600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.7507 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16733530634035223727 11963148 33 17898855922805610283 12156800 1 14904199669045572340 12422481 6 18119215490282496192 12592029 89 18189346826058811457 12633257 1 17911778474080956280 12741549 16 17557402307362291451 13140716 1 18049445043238288969 133893 2 17970937507822957773 14955137 171 18342737369488697066 16112460 7 18337972155630986531 18336668 15 18117275853213671506 19591789 44 17760658357680525403 20600515 1 17469579833900302202 20905425 154 18337116657177269606 23419403 2 17900787545126569452 23557571 272 17693937393287977518 23559900 14 18114458973027098803 2818148 4 18052566307651978411 3298306 158 18334575802202197261 460360 51 18190475874314319233 484985 159 13892411133251418404 513532 50 17775279482363721709 5265222 85 18047483493858848884 57091435 65 18410848871907098026 6287921 2 18058160640025971335 9925002 15 18056447716858468831 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.91 7.49 4.38 1.73 8.65 1.08 0.28 0.53 0.6 -3.82 0.41 -1.63 -0.79 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1173.963 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 17 57 31 83 23 85 79 89 74 76 54 43 62 72 35 53 36 55 5 49 52 18 25 90 65 78 21 88 86 48 3 32 39 45 19 60 70 77 67 11 44 87 20 29 75 15 58 33 64 73 22 66 28 24 61 40 68 50 41 80 42 13 34 37 2 69 4 30 10 46 27 51 16 26 6 47 7 71 38 82 8 59 81 12 9 56 84 63 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 0.08 11 0.04 12 0.23 13 -0.15 14 0.08 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 0.05 7 0.33 8 -0.14 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 7 11 12 rings 6 11 12 18 19 24 25 rings 6 6 10 13 16 20 21 rings 6 8 14 17 22 23 26 rings 27 0 0 0 0 0 0 0 1 1