1.1 --- a/Orig/Molecules.16.txt Tue Nov 22 15:21:38 2016 +0100
1.2 +++ b/Orig/Molecules.16.txt Tue Nov 22 19:30:15 2016 +0100
1.3 @@ -1,83 +1,83 @@
1.4 -17 0.00598246
1.5 -18 0.00633118
1.6 -19 0.00615402
1.7 -20 0.00641676
1.8 -21 0.00651908
1.9 -22 0.00684749
1.10 -23 0.00685846
1.11 -24 0.007018
1.12 -25 0.00716316
1.13 -26 0.00729213
1.14 -27 0.00745774
1.15 -28 0.00772876
1.16 -29 0.00784202
1.17 -30 0.00805273
1.18 -31 0.00842222
1.19 -32 0.00847537
1.20 -33 0.00952222
1.21 -34 0.00949043
1.22 -35 0.00969127
1.23 -36 0.010043
1.24 -37 0.0103157
1.25 -38 0.0107507
1.26 -39 0.0106857
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1.28 -41 0.0106991
1.29 -42 0.0118399
1.30 -43 0.0116813
1.31 -44 0.011622
1.32 -45 0.0123581
1.33 -46 0.0126685
1.34 -47 0.0123943
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1.36 -49 0.0133457
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1.38 -51 0.0134522
1.39 -52 0.0150284
1.40 -53 0.0142254
1.41 -54 0.0146606
1.42 -55 0.0149024
1.43 -56 0.013665
1.44 -57 0.0137624
1.45 -58 0.0148932
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1.47 -60 0.0176807
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1.53 -66 0.0180474
1.54 -67 0.0163694
1.55 -68 0.0162941
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1.57 -70 0.017263
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1.61 -74 0.0167954
1.62 -75 0.0162389
1.63 -76 0.0173212
1.64 -77 0.0170606
1.65 -78 0.0175944
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1.67 -80 0.0186143
1.68 -81 0.01926
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1.71 -84 0.0190083
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1.73 +18 0.00653871
1.74 +19 0.0063046
1.75 +20 0.00658234
1.76 +21 0.0066025
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1.104 +49 0.013179
1.105 +50 0.0126147
1.106 +51 0.0132467
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1.108 +53 0.0140915
1.109 +54 0.0145739
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1.115 +60 0.0169662
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1.118 +63 0.019664
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1.121 +66 0.01815
1.122 +67 0.0165231
1.123 +68 0.0198397
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1.125 +70 0.0171889
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1.128 +73 0.0154444
1.129 +74 0.020369
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1.138 +83 0.02088
1.139 +84 0.0202389
1.140 85 0.0192167
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1.144 -89 0.01836
1.145 -90 0.0230722
1.146 -91 0.0207462
1.147 -92 0.0223111
1.148 -93 0.0205417
1.149 -94 0.0208333
1.150 -95 0.0190333
1.151 -96 0.0198933
1.152 -97 0.02035
1.153 -98 0.0249333
1.154 -99 0.0190667
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1.156 +87 0.0186
1.157 +88 0.0238556
1.158 +89 0.01886
1.159 +90 0.0234889
1.160 +91 0.0214462
1.161 +92 0.0227389
1.162 +93 0.0202
1.163 +94 0.0221667
1.164 +95 0.0191444
1.165 +96 0.0202267
1.166 +97 0.0241333
1.167 +98 0.0252
1.168 +99 0.0190333