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1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 39 2 1 8 7 12 10 40 2 1 9 7 11 13 41 1 1 14 11 17 16 50 2 1 21 24 31 32 60 1 1 22 25 33 29 61 2 1 24 3 30 21 62 2 1 15 10 18 19 28 59 3 1 17 14 55 20 23 26 3 1 23 20 63 27 25 69 3 1 29 22 70 34 35 38 3 1 30 24 71 35 34 79 3 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 84 4.9886 6.4646 -4.1787 -2.9556 -2.4457 -4.8445 3.9504 2.7023 4.5241 1.547 5.4429 2.2409 5.2929 5.0422 0.2795 6.2666 4.1963 0.4383 -0.925 2.9065 -5.7889 -0.2033 2.2895 -4.5442 0.4701 2.0596 1.0262 -2.1815 -1.3727 -3.355 -5.5564 -6.8414 -0.6597 -1.5064 -2.6608 -6.5332 -5.1269 -0.4485 3.6863 2.9931 3.718 1.8625 1.3055 1.9148 3.0487 1.41 4.6542 5.6557 6.1706 4.5141 5.7131 6.87 5.9698 6.9133 4.7201 0.0055 1.489 -0.0326 -1.004 -6.1515 0.5667 -4.7759 2.9308 1.2767 -0.2437 1.7078 1.1901 2.5835 0.3347 -2.1828 -3.0005 -6.5024 -4.9081 -5.0966 -7.8841 -1.4123 -1.094 0.1872 -2.9863 -7.3055 0.4133 -0.8085 -0.1125 -3.7748 -1.9658 -0.1974 -0.6845 -2.8118 -4.1025 -2.5478 -1.5458 -2.448 -1.559 -2.0094 -0.3442 -2.428 -2.8326 0.6556 -2.8376 1.2814 1.7135 -4.2642 -2.4126 2.0252 1.072 4.2863 3.1026 0.2865 4.6874 1.3483 3.5439 -3.1831 3.3472 1.1486 2.0285 0.07 5.5036 2.082 1.2397 -1.15 -1.5318 1.4338 -0.5183 -3.4819 -1.4459 -2.0486 -0.9574 -1.4249 -2.7314 -3.1204 -3.7164 -2.7858 -2.9737 0.101 -1.3208 1.8556 1.9555 0.5049 2.2767 -4.386 -4.5595 -4.9713 -1.3907 1.6558 3.788 -0.2848 3.5984 5.4015 5.234 2.0753 0.8689 0.5689 3.0856 3.7737 1.7323 2.4655 2.8615 1.5221 0.3552 6.0851 5.1984 6.165 0.6314 -1.8577 1.1523 0.5237 2.1005 -3.3481 1.8433 -0.0158 -1.0172 1.8572 0.0563 -2.1268 0.9508 1.1766 -0.4854 0.2329 -0.689 2.6397 -0.8354 -1.7796 0.3089 -2.4444 -1.121 -0.1581 0.7358 -1.3696 -0.4453 1.4305 -0.595 -0.0106 0.0983 -2.4155 -0.7075 0.8172 1.2116 0.2609 -1.6185 -0.8204 2.2411 1.6561 1.4057 -1.2727 -1.5012 2.5059 1.2329 0.957 -1.2126 -0.8139 0.4358 2.9351 3.3134 2.8078 -0.7457 -1.8685 -0.196 -2.5582 1.7792 -1.7318 -3.2554 -2.8678 -0.3465 -1.1568 -0.2308 0.5327 1.0988 0.4106 2.0316 0.9002 0.1326 0.3129 -0.5322 -3.1559 -1.9516 -2.9711 -1.4089 0.6196 -0.5878 -1.9591 -1.328 -2.4745 -0.7161 1.697 3.1996 2.453 2.2478 -1.5503 1.8912 2.9995 3.3071 1.9174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0367C62D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.1769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.295 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18264209114955678224 11513181 2 17836379155100154206 12758862 65 17489308628883535816 12788726 201 18269556052770105329 14068700 675 18341324501088530944 14394314 77 18413393115976104441 15001296 14 18261391182517000548 15160629 57 18265896844678791161 15274700 21 17460897317394892107 15351339 4 18263359355707293850 20775438 99 17481685865102453349 21133410 62 17822306707127827683 3729539 64 18335422370347578209 4394409 98 18335697222057171255 463206 1 18410864282123409057 50080093 196 17829334588094852129 6371009 1 18264487278908015546 9831354 38 17913461775138450807 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 746.81 15.14 6.92 2.44 4.58 3.85 -0.37 -5.05 10.3 0.31 -3.06 -0.6 0.78 -3.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1489.686 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 440.1 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 1 46 158 179 37 49 184 70 135 44 63 141 185 4 164 143 125 98 129 62 168 167 175 151 72 65 56 159 140 112 86 83 36 41 169 2 104 190 138 131 16 105 163 146 172 69 99 26 109 156 183 107 43 186 130 23 81 31 71 89 34 150 53 149 32 178 94 24 77 66 119 39 48 12 173 154 57 160 35 152 187 177 195 52 139 132 142 161 22 123 76 30 124 106 20 115 102 133 10 97 137 79 147 153 80 189 96 11 19 7 93 193 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hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 28 anion 4 22 25 27 29 hydrophobe 6 3 21 24 32 36 37 rings 38 7 7 0 5 0 5 0 1 7