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2 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 9 13 10 43 2 1 9 1 8 11 44 1 1 12 5 22 23 49 1 1 26 24 37 36 63 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 82 83 0.0571 2.9879 5.5536 -3.6293 2.934 -2.2847 3.7042 1.2828 0.0713 2.6223 -1.2599 3.1867 1.3953 2.8146 2.9218 1.904 -0.631 2.2391 0.8134 3.369 -0.3831 4.5679 2.0956 -3.4426 -2.0127 -4.4784 4.913 1.689 0.9782 3.9808 -1.3798 2.2886 -0.028 3.4175 -1.2041 -5.2348 -5.4781 -6.4165 -4.7478 -7.111 -5.4421 -6.6238 1.1217 0.2576 3.4678 2.5876 -1.5388 -1.2137 3.1738 2.307 0.5643 1.4289 -1.7029 -0.2939 4.6728 4.7853 2.197 2.1356 1.0958 -1.374 -2.9339 -1.5276 -3.965 5.7286 5.1933 4.7401 0.8086 1.8944 4.858 -2.3062 1.8674 0.108 3.8677 -1.9869 6.4179 -5.8932 -6.3011 -4.9885 -6.8201 -3.8273 -8.0279 -5.0615 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0.1914 1.029 -2.8148 -2.7511 -3.3698 -3.0759 -2.1444 3.6034 3.5925 2.9133 2.1259 1.2256 0.1539 1.8962 0.7919 -2.4907 2.9818 -1.966 2.7219 -4.176 3.8041 -3.9157 -1.5762 1.9479 2.7414 3.3343 0.2371 0.3526 -1.4876 -1.4095 -2.3322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396629500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.4926 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 17120327653043931420 11093857 51 17274830159685862727 11443803 9 18202003287511459260 11763715 3 17537729789499781006 12422481 6 17770771325976828563 12608794 3 17753319066273907812 131258 38 18340751711428422366 13636023 51 17168136879609635530 14068700 675 18118956989086481930 15001296 14 17773309244248986757 15264996 154 18413670205780799495 15297060 5 16772976747431324459 15968369 153 17201351021909883839 18681886 176 17703794725372973694 19315092 285 18411973659702176449 19319366 153 18335702797162176160 21033648 29 16343407420189576787 21133410 52 18335411319735089802 21814621 53 17095806513243191077 23559900 14 17487069847189513151 24941158 1 17313098653063112340 4058900 60 18042696185243337254 469060 322 17755261680271045066 474144 1 18341607135848504783 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.92 12.79 5.26 3.45 22.15 0.56 -0.52 0.19 0.21 -6.41 1.73 -1.45 1.28 -6.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1781.706 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 453.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 40 20 53 52 27 38 56 36 28 22 11 37 58 21 46 32 8 31 6 23 39 48 51 17 19 3 29 30 14 15 5 57 18 44 42 24 45 49 50 16 9 47 33 10 12 43 13 55 54 25 26 7 2 35 41 4 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings 42 4 4 0 0 0 0 0 1 1