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1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 9 10 11 14 43 1 1 10 1 13 9 44 2 1 12 6 24 23 47 2 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 -0.4576 -1.5843 -0.1378 4.1982 3.7053 -0.4561 -3.4493 2.204 0.7589 0.1366 -0.2838 0.697 1.1818 1.3663 -2.7885 -1.5914 -3.542 -4.6634 -1.4822 -3.1792 -4.5751 -2.2023 0.3266 1.2327 -3.0942 -5.7462 -3.8274 -5.5161 -1.8784 1.9909 3.3957 -6.6946 -6.5793 -3.4988 -2.5226 5.3932 5.4356 6.5421 6.627 7.7335 7.776 9.0493 1.5555 -0.6374 -1.2228 0.0159 1.4751 0.7249 1.6451 0.5708 1.9287 2.0357 -2.1971 -1.0466 1.2135 -0.4432 0.6279 1.3299 2.2305 -2.6097 -2.443 -4.0068 -5.8499 -4.5866 -5.433 -1.1197 1.2718 1.6165 2.9246 -7.5298 -7.3266 -4.0012 -2.2623 -0.3424 4.5437 6.5149 6.6476 8.6223 9.6669 8.8556 9.6193 -1.0677 0.7432 4.1745 -1.4589 0.0131 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-0.7605 -0.0449 0.8068 -2.5526 1.7878 -0.5328 0.9286 -0.449 0.3306 2.214 2.699 -3.6086 -2.6037 -2.6149 -1.3637 1.4343 -1.6957 1.1079 0.391 -0.7422 -1.3381 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BBC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.1637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17846783971536865507 10290309 65 17986112907306736839 11578080 2 15550819176687133219 11621639 254 17968099767929639196 131258 43 17839168963454102911 13690498 29 18058441174457916606 14394314 77 18041002799671678229 14840074 17 18260830375657327327 14856354 85 18059853990990401607 14955137 171 17895484707994471225 15274700 242 17603855668544752322 15276724 80 18187925037054126404 15297060 5 18059859463196097914 15320295 40 8934712245720625587 15444296 121 17632865230302373417 15444296 7 18335995232578928461 15484559 13 15806891654349477868 15849732 13 18336271171717230393 17809404 112 16128113211973845663 19319366 153 18189050910886074891 21304303 64 18040721389472092490 3383291 50 16660652869011195744 44280117 145 18058165223647710910 469060 322 13479702966822819806 50677037 204 18262508325508110476 5265222 85 18272653458608589474 563151 248 18411428336041226017 57527306 92 18040436564843215425 6009941 240 17132116849009227898 6371009 1 8214138568957987426 6691757 9 17989491827546712071 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 17.84 4 2.65 33.49 1.41 0.58 -3.39 -3.92 -4.38 2.43 -1.29 -0.31 -3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1773.908 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 448.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 46 14 27 16 58 36 72 23 37 64 69 60 70 8 41 73 24 49 75 18 38 25 6 71 50 63 33 9 4 3 57 67 26 12 68 78 47 42 44 30 34 65 10 39 35 62 51 21 66 76 52 22 48 45 19 74 59 7 29 79 5 40 54 11 13 77 31 15 55 53 32 2 43 61 17 28 20 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1