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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 2.3734 -4.3379 -4.8429 -1.9063 2.633 -3.237 3.5484 1.3659 5.8873 -2.3851 -1.0048 -2.4662 -1.0524 -2.514 -5.6159 0.2123 0.0941 1.2762 -1.7592 -5.4827 -6.985 -5.4236 3.4204 4.8235 0.3715 2.5485 4.6339 6.003 1.1565 -0.2589 7.0366 1.311 -0.1042 0.6805 -2.7173 -2.5103 -2.7838 -1.9721 -3.4759 0.0648 -0.685 -2.1137 -6.3112 -4.5637 -5.5134 -7.7938 -7.1317 -7.1158 -6.3395 -5.2992 -4.6473 3.3623 2.5026 4.8978 4.8375 4.5433 4.6237 6.0441 6.9286 1.6473 -0.8664 6.9711 7.9675 7.1126 -1.4104 -0.5931 0.7908 4.9529 -0.6674 0.7173 2.1796 -3.133 -0.7513 -2.0634 -0.2503 -1.0079 0.4079 -0.161 -1.9923 -1.5473 1.4947 -1.5539 0.4501 -2.3071 -1.605 1.1236 -3.0563 -1.05 -1.2587 -1.1648 -2.772 1.8743 -2.3297 -0.2398 -1.8096 2.5961 2.5297 -0.1147 3.9734 3.9069 4.6289 0.7868 -2.6649 -2.5245 2.3708 1.9873 -3.3882 1.0117 0.2126 -3.6019 -3.4914 -3.2759 -1.6002 0.0119 -1.1787 -1.5522 -0.1907 -1.8361 -1.8093 -0.5784 -3.3256 -3.5079 0.3329 0.4782 -1.1592 -2.3972 2.0874 1.9855 0.4519 -0.6907 0.5972 1.9268 4.4169 5.7014 -1.0215 -1.1484 -1.4182 -2.8033 1.8302 0.0997 -0.0361 0.8745 -1.3088 0.4665 0.5823 0.3238 0.4991 -0.6019 -0.2236 0.7747 0.6011 0.7847 -1.8641 -0.49 -0.6901 1.2672 -1.1887 0.0459 0.9377 0.9024 -1.3041 -0.0818 0.0385 1.9955 -1.4489 0.1968 2.1541 1.2546 1.4398 -0.5403 1.2241 -0.217 -0.7212 0.5403 -1.7088 -2.3486 -0.0224 -0.0924 -1.5637 -0.1951 -0.4607 -1.7711 1.8001 1.4866 1.7713 -2.0755 -1.1814 0.9877 -0.7675 -2.2349 -0.473 0.8021 -0.1032 -0.7892 2.7146 -2.3844 -1.4955 -0.619 -3.6007 2.979 1.3925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396674500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.3343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17903918099966853593 10675989 125 18124043583216697248 11607047 74 16842455042199521355 12160290 23 17338414706313348929 12166972 35 18113905953069552430 12293681 160 18333736810337584426 12788726 201 18054222133666842392 13540713 4 17972038313069853451 13560911 43 17894632565835886956 13690498 29 18409442584246461079 13911987 19 18336838532597433054 14068700 675 18412270523715799412 14114211 68 17975423726356309553 14840074 17 17418373606295000604 14931854 50 18334872610439196678 14955137 171 18131066065066367459 15439362 3 18121218941775547188 15927050 60 17694222570531596582 16994733 274 15719670970589371263 17980427 26 17413576600056175049 1813 80 17917717881037540615 20028762 73 16683438349037418551 20554085 129 12324239485969515255 20642791 239 18334296456949107680 21049683 271 18261399987395240031 21120745 212 18129670681768935008 21641784 216 18267598918273237380 21927370 108 18265634112174164410 22907989 373 18051969230305186884 23536364 44 18339359652144785988 23559900 14 18270108137041849675 23566358 27 18198050590095633055 24771293 8 18130784594669318458 24771750 20 18048327935408940142 3298306 158 17836654389584459012 340366 18 17845647170233197655 3729539 64 18337683034641738964 469060 322 18267600008841509968 6058803 2 17903082127790544026 6086070 43 18271515434948326789 6442390 28 17617366725325529913 6669772 16 18050851310426786868 9962374 69 18130499860314447047 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.96 13.36 5.7 1.83 2.08 7.54 0.3 -13.28 6.54 -5.17 -1.48 -0.03 1.17 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1408.966 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 25 41 32 38 19 17 36 44 27 31 7 16 30 26 22 14 23 35 39 4 12 34 18 28 15 9 29 42 24 43 40 8 37 5 6 21 33 10 13 11 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.11 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.4 19 0.28 2 0.37 23 0.3 24 0.3 26 0.54 27 0.27 28 0.27 29 -0.15 3 -0.5 30 -0.15 31 0.27 32 0.11 33 -0.15 34 -0.15 4 -0.68 40 0.15 5 -0.57 6 -0.6 60 0.15 61 0.15 65 0.4 66 0.15 67 0.15 7 -0.66 8 -0.62 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 1 9 cation 4 15 20 21 22 hydrophobe 5 6 10 11 12 13 rings 6 25 29 30 32 33 34 rings 6 7 9 23 24 27 28 rings 6 8 11 13 16 17 18 rings 34 2 2 0 0 0 0 0 1 1