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1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 9 11 16 12 43 2 1 10 13 21 14 44 2 1 15 2 17 23 53 1 1 18 11 56 19 13 57 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 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 -9.3202 -2.7386 0.8916 3.894 -3.1318 4.9055 -0.0267 5.1678 1.6831 -3.4501 0.8201 2.8995 -2.3033 -4.7133 -2.4078 0.8317 -1.0489 0.1303 -1.177 4.0186 -3.0839 -5.9429 -2.4409 6.3274 5.2923 7.2873 -6.645 -6.382 -2.8532 -2.0589 4.7964 -7.7862 -7.523 -2.8837 -2.0892 8.3142 7.1523 -8.2253 -2.5017 9.2063 8.0441 9.0712 2.0323 -3.6603 0.0926 1.4566 3.2963 2.6198 -1.9549 -2.6827 -4.6508 -4.8394 -3.1929 -1.1467 -0.6886 0.7839 -1.4672 0.0785 6.8235 5.9773 4.7543 6.3372 -6.312 -5.848 -3.1512 -1.7293 3.7529 5.3974 -8.3327 -7.8655 -3.2042 -1.7907 8.4402 6.3611 -2.525 10.0075 7.9398 4.5883 9.7661 -2.1919 0.7129 -0.8486 0.8446 -1.0501 -4.7706 1.0391 -1.0932 -0.1841 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-1.5069 1.6553 2.3011 -0.7422 1.7582 1.4285 -2.3728 0.0817 0.5095 -0.9152 -1.5006 -1.0718 1.6904 -2.0804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2767300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.3592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18410574024465559475 10290309 65 17703226187789057142 12539747 363 18130790087943682793 13560911 43 18411133653987553520 13690498 29 18272644641083402920 14118638 360 18335419033279178722 14150022 121 18271808995240757105 14150023 24 10159712286990146325 14202776 33 18413107256354223212 14294032 229 18202290173340179121 15064986 266 18336273348875519451 15276724 80 18341889688666879876 15347591 1 18265894649575618498 15444296 9 17632302297444574669 15773879 134 17823700768404203706 16628084 112 18411693254009259731 16992752 21 18412267258902240445 21927370 108 18409173225319854921 24771293 8 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177 51 171 92 90 156 230 15 192 235 188 165 98 236 57 80 59 60 101 55 215 218 26 42 104 195 159 119 179 109 122 84 158 240 94 3 113 70 77 5 69 75 168 4 7 68 105 50 56 205 136 129 48 2 197 175 142 65 189 114 140 31 10 127 97 166 46 17 146 53 86 180 64 41 9 71 112 183 18 16 191 222 182 96 124 24 22 184 44 123 117 115 52 164 79 190 241 149 28 19 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 60 1 -0.19 10 0.06 11 0.14 12 0.06 13 0.14 14 0.14 15 0.42 16 0.57 17 0.3 18 -0.29 19 -0.29 2 -0.43 20 0.57 21 0.66 22 -0.14 23 -0.14 24 0.44 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 56 0.15 57 0.15 58 0.37 6 -0.68 63 0.15 64 0.15 65 0.15 66 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 -0.66 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 22 27 28 32 33 38 rings 6 23 29 30 34 35 39 rings 6 26 36 37 40 41 42 rings 42 3 3 0 1 1 0 0 1 6