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+ [ + ".5", + "8" + ], [ " 11", "1" @@ -9133,14 +9133,14 @@ ".4", "8" ], - [ - " 13", - "0" - ], [ ".9", "1" ], + [ + " 13", + "0" + ], [ " 6", "3" @@ -9153,6 +9153,10 @@ " 14", "6" ], + [ + ".6", + "5" + ], [ " 8", "7" @@ -9161,14 +9165,6 @@ " 8", "9" ], - [ - ".6", - "5" - ], - [ - "4.1", - "3" - ], [ ".5", "5" @@ -9178,17 +9174,21 @@ "7" ], [ - ".5", - "6" + "4.1", + "3" ], [ - ".6", + ".5", "6" ], [ " 6", "5" ], + [ + ".6", + "6" + ], [ " 8", "3" @@ -9205,14 +9205,14 @@ ".5", "1" ], - [ - ".5", - "4" - ], [ ".6", "7" ], + [ + ".5", + "4" + ], [ "4.1", "6" @@ -9221,14 +9221,14 @@ " 8", "6" ], - [ - " 15", - "6.15" - ], [ " 12", "0" ], + [ + " 15", + "6.15" + ], [ " 11", "3" @@ -9237,6 +9237,10 @@ " 11", "0" ], + [ + "cccc", + "cc6" + ], [ ".8", "7" @@ -9270,45 +9274,45 @@ "8" ], [ - "cccc", - "cc6" - ], - [ - ".7", - "1" + "))))", + "))))" ], [ " 13", "5" ], + [ + ".7", + "1" + ], [ "1.1", "6" ], + [ + "C", + "=O)" + ], [ " 7", "6" ], [ - " 71", - ".04" + "7.1", + "2" ], [ " 9", "2" 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+9457,10 @@ ".7", "9" ], + [ + ".7", + "6" + ], [ " 41", ".03" @@ -9525,6 +9525,10 @@ " 11", "6" ], + [ + "))))", + "))" + ], [ " 11", "8" @@ -9558,36 +9562,32 @@ " -0" ], [ - "))))", - "))" + "8.1", + "1" ], [ "2.1", "3" ], - [ - "8.1", - "1" - ], [ "4.1", "1" ], [ - "] | [", - "3" + " 8", + "0" ], [ "9.1", "3" ], [ - "0.1", + "] | [", "3" ], [ - " 8", - "0" + "0.1", + "3" ], [ " 131", @@ -9605,6 +9605,10 @@ " 46", ".03" ], + [ + "c", + "6" + ], [ " 45", ".06" @@ -9613,10 +9617,6 @@ "1.1", "2" ], - [ - " 18", - "8" - ], [ "7.1", "3" @@ -9626,13 +9626,17 @@ "6" ], [ - "5.1", - "4" + " 18", + "8" ], [ "1.1", "3" ], + [ + "5.1", + "4" + ], [ " 11", "5" @@ -9642,28 +9646,28 @@ "5" ], [ - "c", - "6" + " 16", + "9" ], [ "5.1", "3" ], - [ - " 16", - "9" - ], [ "6.1", "1" ], + [ + " 10", + "9" + ], [ "3", ".09" ], [ - " 10", - "9" + "C", + "l" ], [ "2.1", @@ -9673,49 +9677,45 @@ " 12", "4" ], - [ - " 15", - "0" - ], [ "7.1", "5" ], - [ - "9.1", - "1" - ], [ " 9", "5.09" ], [ - " 123", - ".08" + "9.1", + "1" ], [ - " 92.55", - " 92.55 9" + " 15", + "0" ], [ " 105", ".07" ], [ - "1.1", - "1" + " 123", + ".08" ], [ - " 84.08 8", - "6.1" + "1.1", + "1" ], [ " 13", "9" ], [ - " 125", - ".96" + " 84.08 8", + "6.1" + ], + [ + " 92.55", + " 92.55 9" ], [ "4.1", @@ -9726,13 +9726,17 @@ "6" ], [ - "C", - "l" + " 125", + ".96" ], [ " 9", "8" ], + [ + "C", + "O" + ], [ "3.1", "4" @@ -9757,10 +9761,6 @@ " 10", "3.12" ], - [ - "7.1", - "7" - ], [ "8.1", "2" @@ -9770,24 +9770,32 @@ "9.04" ], [ - " 14", + "7.1", "7" ], [ - " 13", - "2" + " 14", + "7" ], [ " 9", "4" ], + [ + " 13", + "2" + ], [ " 16", "1.05" ], [ - "C", - "O" + "+", + "]" + ], + [ + "9.1", + "5" ], [ "6.1", @@ -9797,10 +9805,6 @@ " 17", "4.16" ], - [ - "9.1", - "5" - ], [ "8.1", "5" @@ -9817,10 +9821,6 @@ " -0", ".0" ], - [ - "+", - "]" - ], [ " 148", ".98" @@ -9829,6 +9829,10 @@ "6.1", "4" ], + [ + "CC", + "O" + ], [ " 82", ".05" @@ -9845,6 +9849,14 @@ "5.1", "8" ], + [ + " 107", + ".09" + ], + [ + "=O)", + "O" + ], [ 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16", - "3" + "3.1", + "9" + ], + [ + " 68", + ".01" ], [ " 153", @@ -10274,20 +10282,16 @@ " 108" ], [ - " 68", - ".01" - ], - [ - "O)", - "C" + " 15", + "6" ], [ "1", "8" ], [ - " 15", - "6" + " 11", + "9.09" ], [ " 19", @@ -10298,209 +10302,209 @@ "0.11" ], [ - "9.1", - "9" + "[", + "O" ], [ - " 11", - "9.09" + " 12", + "1.1" + ], + [ + " 14", + "7.12" + ], + [ + "9.1", + "9" ], [ " 85", ".02" ], + [ + "[O", + "-]" + ], [ " 20", "1" ], - [ - " 12", - "1.1" - ], [ " 146", ".96" ], - [ - " 14", - "7.12" - ], - [ - "3", - ".21" - ], [ " 154", ".99" ], [ - " | [5", - "6" + "3", + ".21" ], [ "8.1", "9" ], [ - " 19", - "4" + " | [5", + "6" ], [ " 13", "3.1" ], [ - "0.1", - "9" + " 21", + "5" ], [ "4.1", "7" ], [ - " 21", - "5" + "0.1", + "9" ], [ "6.1", "8" ], [ - "[", - "O" + " 19", + "4" ], [ " 135", ".95" ], - [ - " 25", - "7" - ], [ "8.1", "8" ], [ - "[O", - "-]" + "[N", + "+]" + ], + [ + " 25", + "7" ], [ "2.1", "7" ], [ - " 18", - "0" + " 20", + "4" ], [ " 137", ".04" ], [ - " 23", - 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"1" ], [ - " 16", - "5" - ], - [ - " 16", - "1.13" + "] | [1", + "2" ], [ - " 18", - "0.14" + " 262", + ".07" ], [ - " 127", - ".05" + " 0.0", + " -" ], [ - " | [5", - "3" + " 17", + "0" ], [ - "c", - "n" + " 127", + ".05" ], [ - ".08", - " 12" + " 18", + "0.14" ], [ - " 17", - "0" + " 16", + "5" ], [ " 18", @@ -10574,17 +10570,25 @@ ".96" ], [ - " 90", - ".98" + ".08", + " 12" ], [ - " 53", - ".03" + " | [5", + "3" ], [ " 88", ".97" ], + [ + " 90", + ".98" + ], + [ + " 53", + ".03" + ], [ " 154.99", " 155" @@ -10597,6 +10601,10 @@ " 71", ".93 72.94" ], + [ + "C", + "N" + ], [ " 169", ".98" @@ -10605,14 +10613,14 @@ "9", ".2" ], - [ - ")", - "cc6" - ], [ "5.1", "9" ], + [ + "9", + ".27" + ], [ " | [5", "2" @@ -10622,28 +10630,32 @@ ".06" ], [ - "9", - ".27" + "1", + ".26" ], [ " 17", "8" ], [ - " 29", - "1.16" + "7.1", + "9" + ], + [ + "O", + "C" ], [ " 89", ".94 90.95" ], [ - "7.1", - "9" + " 21", + "7" ], [ - "1", - ".26" + " 29", + "1.16" ], [ " 22", @@ -10654,8 +10666,8 @@ ".0" ], [ - " 21", - "7" + " 22", + "1" ], [ "] | [", @@ -10666,20 +10678,20 @@ "6.09" ], [ - " 22", - "1" + " 92.55 93.07", + " 95.09" ], [ - "C", - "N" + " | [", + "6" ], [ " 46", ".04" ], [ - " | [", - "6" + " 105", + ".94" ], [ " 70", @@ -10690,104 +10702,92 @@ "6" ], [ - " 92.55 93.07", - " 95.09" - ], - [ - " 105", - ".94" + ")", + "CC" ], [ " 17", "9" ], - [ - " 15", - "2" - ], [ " 19", "6" ], + [ + " 105.07", + " 107.09" + ], [ " 64", ".02" ], [ - "O", - "C" + "8", + ".06" ], [ " 22", "7" ], [ - " 105.07", - " 107.09" - ], - [ - " 18", - "5" + " 20", + "3" ], [ - "8", - ".06" + " 15", + "2" ], [ - " 28", + " 35", "5" ], [ - " 20", - "3" + " 18", + "5" ], [ " 136", ".95" ], [ - " 26", - "1" - ], - [ - " 35", + " 28", "5" ], [ - " 21", - "4" + "7", + ".28" ], [ " 159", ".97" ], [ - "7", - ".28" - ], - [ - " -0.0", - "]" + "cccccc6", + "))))))" ], [ - " 22", - "6" + " 21", + "4" ], [ - " 176", - ".97" + " 26", + "1" ], [ - ")", - "CC" + " -0.0", + "]" ], [ "7", ".01" ], [ - " 113", - 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@@ -10922,13 +10926,17 @@ " 107.95 108" ], [ - " 17", - "5" + "[", + "n" ], [ " 8", "7.1" ], + [ + "N", + "C=O)" + ], [ " 155", ".05" @@ -10938,16 +10946,16 @@ "7" ], [ - " 19", - "7" + " 72", + ".05" ], [ - " 24", - "1" + ".09", + " -" ], [ - " 72", - ".05" + " 24", + "1" ], [ " 26", @@ -10958,89 +10966,85 @@ "1" ], [ - ".09", - " -" - ], - [ - " 28", - ".0" - ], - [ - " 58", - ".03" + " 19", + "7" ], [ " 22", "3" ], [ - " -", - "3" + "S", + "=O)" + ], + [ + " 28", + ".0" ], [ " 129.1 129.1", "2" ], [ - " 45", - ".0" + " -", + "3" ], [ " 10", "9.04" ], [ - " 23", - "5" - ], - [ - "[", - "n" + " 45", + ".0" ], [ - " 22", - "4" + " 133.1", + " 135.12" ], [ - "2", - ".09" + " 58", + ".03" ], [ - " 133.1", - " 135.12" + " 145.1", + " 147.12" ], [ - "N", - "C=O)" + " 23", + "5" ], [ "] | [1", "1" ], [ - " 145.1", - " 147.12" + " 22", + "4" ], [ - " 101", - ".07" + " 119.09", + " 121.1" ], [ - " 21", - "3" + "2", + ".09" ], [ - " 84.08 85.08 8", - "6.1" + " 101", + ".07" ], [ - " 119.09", - 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27", "0" ], [ @@ -11173,230 +11177,238 @@ " 59", ".07" ], - [ - "O", - "=C" - ], [ " 22", "0" ], - [ - " 67", - ".01" - ], [ "4", ".34" ], [ - " 18", - "3" + " 24", + "0" ], [ " 29", "5" ], [ - " 21", - "9" + "N", + ")" ], [ " 17", "3.13" ], - [ - " 79", - ".05" - ], [ " 41", "9" ], [ - " 28", - ".03" + " 18", + "3" ], [ - " 26", - "0" + " 67", + ".01" ], [ - " 105.94", - " 106.98 107.95 108" + " 21", + "9" ], [ " 25", "4" ], + [ + " 79", + ".05" + ], + [ + " 28", + ".03" + ], [ " 33", "7" ], [ - " 37", - "4" + " 105.94", + " 106.98 107.95 108" ], [ " 20", "9" ], [ - " 23", - "4.1" + ")", + "O" ], [ - " 158", - ".06" + " 26", + "0" ], [ - " 46.03", - " 41.03" + " 37", + "4" ], [ - "O", - "=" + " 158", + ".06" + ], + [ + "Cl", + ")" ], [ " 131.97", " 135.95" ], [ - " 19", - "3" + "C=O)", + "O" ], [ - " 59", - ".9" + " 20", + "1.16" ], [ - ".05", - " 93" + " 129.1 129.1", + "1" ], [ - " 30", - "1" + " 23", + "4.1" ], [ - " 26", - "6" + " 177", + ".98" + ], + [ + ".05", + " 93" ], [ " 0", 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- " 91", - ".03" - ], [ " 127", ".09" @@ -11406,100 +11418,100 @@ "7" ], [ - ".94", - " 118" + " 83", + ".06" ], [ - "Cl", - ")" + ".97", + " 117" ], [ - " 83", - ".06" + "cccc", + "c" ], [ - "C=O)", - "O" + ".94", + " 118" ], [ - "F", - ")" + "[n", + "H]" ], [ - ".97", - " 117" + "1", + "6" ], [ " 28", ".02" ], + [ + " 18", + "5.13" + ], [ " 20", "1.15" ], - [ - " -0.0", - " -0" - ], [ " 73", ".95" ], [ - "1", - "6" + " -0.0", + " -0" + ], + [ + "3", + "4" + ], + [ + " 24", + "2" ], [ " 36", "2.19" ], [ - " 18", - "5.13" + " 21", + "5.18" ], [ - " 19", - "2" + " 27", + "3" ], [ - " 24", - "2" + "CCCC", + "CC" ], [ - "H", - "]" + " 19", + "2" ], [ - " 27", - "3" + " 127.06", + " 129.1" ], [ " 103", ".03" ], [ - "3", - "4" + " 25", + "3" ], [ - " 21", - "5.18" + " 32", + "7" ], [ " 21", "1" ], [ - " 127.06", - " 129.1" - ], - [ - " 99", - ".07" - ], - [ - " 32", - "7" + " 24", + "9" ], [ " 34", @@ -11510,32 +11522,24 @@ " 138.05" ], [ - " 24", - "8" + " 182", + ".99" ], [ - "cccc", - "c" + " 99", + ".07" ], [ - " 128", - ".06" + " 22", + "8" ], [ " 23", "7" ], [ - " 25", - "3" - ], - [ - " 30", - "5" - ], - [ - " 182", - ".99" + " 128", + ".06" ], [ "2", @@ -11543,71 +11547,67 @@ ], [ " 24", - "9" - ], - [ - "2.5", - "6" - ], - [ - "[n", - "H]" + "8" ], [ - ".08", - " 16" + " 30", + "5" ], [ ".01", " 167" ], [ - " -", + "2.5", "6" ], [ - " 22", - "8" + " 21", + "3.16" ], [ - " 25", - "2" + " -", + "6" ], [ "4", ".33" ], [ - " 84", - ".05" + ".08", + " 16" ], [ - " 67", - ".06" + " 25", + "2" ], [ " 57", ".07" ], [ - " 21", - "3.16" + " 28", + "2" ], [ - "CCCC", - "CC" + " 105.07 107.09", + " 109.1" ], [ " 18", "7.15" ], [ - " 28", - "2" + " 67", + ".06" ], [ - " 105.07 107.09", - " 109.1" + " 84", + ".05" + ], + [ + " 82", + ".03" ], [ " 69", @@ -11626,32 +11626,20 @@ ".01" ], [ - " 21", - "6.09" - ], - [ - " 82", - ".03" - ], - [ - " 23.02", - " 22" + " 31", + "0" ], [ " 14", "4.13" ], [ - " 23", - "8" - ], - [ - " 31", - "0" + " 23.02", + " 22" ], [ - "] | [3", - 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91.03" ], + [ + " -", + "7" + ], [ " 33", "5" @@ -12250,196 +12262,200 @@ "9" ], [ - " 20", - "7.14" + " 45", + "9" ], [ " 62", ".44" ], [ - " 43", - "9" + "=O)[O-]", + "))" ], [ - " 43", - "5" + " 41", + "7" + ], + [ + " 47", + "7" + ], + [ + " 244", + ".08" ], [ " 42", "9" ], + [ + " 20", + "7.14" + ], [ " 89", ".06" ], [ " 45", - "9" - ], - [ - ".04", - " 41.03" + "5" ], [ - " 41", - "7" + ".09 -", + "0.13" ], [ " 30", "6" ], [ - " 125", - ".97" + " 92.55 9", + "5" ], [ - " 244", - ".08" + " 79", + ".06" ], [ - " 35", - "8" + "))))))))", + "))" ], [ - " 47", - "7" + " 64.05", + " 64.04" ], [ - "3", - "5" + " 35", + "6" ], [ - "CCCC", - "C" + " 125", + ".97" ], [ - ".09 -", - "0.13" + " 35", + "8" ], [ " 37", "1" ], [ - " 92.55 9", + "3", "5" ], [ - " 64.05", - " 64.04" - ], - [ - " 45", - "5" + " 44", + "3" ], [ - " 79", + " 88", ".06" ], [ - " 88", - ".06" + "OC", + "))" ], [ - " 35", - "6" + " 13", + "3.09" ], [ " 26", ".99" ], [ - " 44", - "3" - ], - [ - " 200", - ".07" + " 138", 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