1.1 --- a/VF2PPLabel/Molecules.16.txt Sun Nov 27 22:57:56 2016 +0100
1.2 +++ b/VF2PPLabel/Molecules.16.txt Mon Nov 28 20:18:13 2016 +0100
1.3 @@ -1,83 +1,83 @@
1.4 -17 0.0048
1.5 -18 0.00482043
1.6 -19 0.00451724
1.7 -20 0.00475326
1.8 -21 0.00482534
1.9 -22 0.00499609
1.10 -23 0.00498718
1.11 -24 0.00504987
1.12 -25 0.0051874
1.13 -26 0.00516003
1.14 -27 0.00534246
1.15 -28 0.00557048
1.16 -29 0.0055404
1.17 -30 0.00572547
1.18 -31 0.00593205
1.19 -32 0.0059279
1.20 -33 0.00587448
1.21 -34 0.00589403
1.22 -35 0.00600198
1.23 -36 0.00616443
1.24 -37 0.00642385
1.25 -38 0.00674011
1.26 -39 0.00667968
1.27 -40 0.00687606
1.28 -41 0.0064932
1.29 -42 0.00746487
1.30 -43 0.00739104
1.31 -44 0.00725786
1.32 -45 0.00807619
1.33 -46 0.00808697
1.34 -47 0.00785676
1.35 -48 0.00856981
1.36 -49 0.00874753
1.37 -50 0.00778725
1.38 -51 0.00856333
1.39 -52 0.00997869
1.40 -53 0.00917175
1.41 -54 0.00946305
1.42 -55 0.00965857
1.43 -56 0.0082774
1.44 -57 0.00842
1.45 -58 0.00918362
1.46 -59 0.0140338
1.47 -60 0.0119061
1.48 -61 0.0183851
1.49 -62 0.0224459
1.50 -63 0.0138933
1.51 -64 0.0112938
1.52 -65 0.0119133
1.53 -66 0.0118423
1.54 -67 0.0102269
1.55 -68 0.0102162
1.56 -69 0.00922619
1.57 -70 0.0104926
1.58 -71 0.00971429
1.59 -72 0.00774333
1.60 -73 0.00916111
1.61 -74 0.00950139
1.62 -75 0.00884444
1.63 -76 0.00995758
1.64 -77 0.00998788
1.65 -78 0.0102861
1.66 -79 0.0109879
1.67 -80 0.0106214
1.68 -81 0.0111933
1.69 -82 0.0122667
1.70 -83 0.0120933
1.71 -84 0.0105167
1.72 -85 0.0111556
1.73 -86 0.0125889
1.74 -87 0.0110833
1.75 -88 0.0140444
1.76 -89 0.00937333
1.77 -90 0.0143667
1.78 -91 0.0123051
1.79 -92 0.0129833
1.80 -93 0.011375
1.81 -94 0.0116667
1.82 -95 0.00964444
1.83 -96 0.01198
1.84 -97 0.0131111
1.85 -98 0.0161667
1.86 -99 0.00996667
1.87 +17 0.00514737
1.88 +18 0.00511828
1.89 +19 0.00481839
1.90 +20 0.00505272
1.91 +21 0.00513256
1.92 +22 0.0053068
1.93 +23 0.00531936
1.94 +24 0.00535907
1.95 +25 0.00548963
1.96 +26 0.00548272
1.97 +27 0.00568036
1.98 +28 0.00589352
1.99 +29 0.00588061
1.100 +30 0.00606152
1.101 +31 0.00630417
1.102 +32 0.00630311
1.103 +33 0.00627448
1.104 +34 0.00630983
1.105 +35 0.00640377
1.106 +36 0.00658655
1.107 +37 0.00685268
1.108 +38 0.00718588
1.109 +39 0.00713094
1.110 +40 0.00732848
1.111 +41 0.00694286
1.112 +42 0.00793007
1.113 +43 0.0079005
1.114 +44 0.00773019
1.115 +45 0.0086581
1.116 +46 0.00862394
1.117 +47 0.00838258
1.118 +48 0.00915063
1.119 +49 0.00942284
1.120 +50 0.00833529
1.121 +51 0.00914944
1.122 +52 0.0106923
1.123 +53 0.00979322
1.124 +54 0.0101189
1.125 +55 0.0103333
1.126 +56 0.00882825
1.127 +57 0.00903576
1.128 +58 0.00976554
1.129 +59 0.0149776
1.130 +60 0.0127009
1.131 +61 0.0195565
1.132 +62 0.0238423
1.133 +63 0.01475
1.134 +64 0.0119884
1.135 +65 0.0125547
1.136 +66 0.0124603
1.137 +67 0.0108426
1.138 +68 0.0108054
1.139 +69 0.00980595
1.140 +70 0.011063
1.141 +71 0.0101762
1.142 +72 0.00825667
1.143 +73 0.0101
1.144 +74 0.0100676
1.145 +75 0.00945
1.146 +76 0.0105636
1.147 +77 0.0105848
1.148 +78 0.0110111
1.149 +79 0.0116091
1.150 +80 0.0113357
1.151 +81 0.0120533
1.152 +82 0.0128667
1.153 +83 0.0132933
1.154 +84 0.0111194
1.155 +85 0.0118056
1.156 +86 0.0133
1.157 +87 0.0117833
1.158 +88 0.0148778
1.159 +89 0.0101133
1.160 +90 0.0151111
1.161 +91 0.0130205
1.162 +92 0.0137778
1.163 +93 0.0119333
1.164 +94 0.0124333
1.165 +95 0.0103556
1.166 +96 0.01262
1.167 +97 0.0146333
1.168 +98 0.0175333
1.169 +99 0.01055