1.1 --- a/Orig/Molecules.32.txt Tue Nov 22 15:21:38 2016 +0100
1.2 +++ b/Orig/Molecules.32.txt Tue Nov 22 19:30:15 2016 +0100
1.3 @@ -1,67 +1,67 @@
1.4 -33 0.00967075
1.5 -34 0.00954023
1.6 -35 0.0097031
1.7 -36 0.00971922
1.8 -37 0.0104818
1.9 -38 0.0100582
1.10 -39 0.00978127
1.11 -40 0.00989455
1.12 -41 0.00985741
1.13 -42 0.00995873
1.14 -43 0.00988224
1.15 -44 0.0099366
1.16 -45 0.00996648
1.17 -46 0.0104871
1.18 -47 0.0104315
1.19 -48 0.010056
1.20 -49 0.0101574
1.21 -50 0.0111132
1.22 -51 0.009967
1.23 -52 0.010341
1.24 -53 0.00995661
1.25 -54 0.010313
1.26 -55 0.0107411
1.27 -56 0.0104566
1.28 -57 0.00993382
1.29 -58 0.0103153
1.30 -59 0.0109633
1.31 -60 0.0115063
1.32 -61 0.0106761
1.33 -62 0.0108289
1.34 -63 0.010424
1.35 -64 0.0105851
1.36 -65 0.0100064
1.37 -66 0.0106108
1.38 -67 0.0109994
1.39 -68 0.01296
1.40 -69 0.0125679
1.41 -70 0.01038
1.42 -71 0.0101857
1.43 -72 0.012406
1.44 -73 0.0102367
1.45 -74 0.0143736
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1.50 -79 0.0119945
1.51 -80 0.0121757
1.52 -81 0.01076
1.53 -82 0.0118971
1.54 -83 0.01198
1.55 -84 0.01401
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1.58 -87 0.00958
1.59 -88 0.0107733
1.60 -89 0.019072
1.61 -90 0.01185
1.62 -91 0.0112323
1.63 -92 0.00990333
1.64 -93 0.009815
1.65 -94 0.01094
1.66 -95 0.0176733
1.67 -96 0.00986
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1.69 -98 0.01082
1.70 -99 0.01169
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1.74 +36 0.0140229
1.75 +37 0.0142718
1.76 +38 0.0143859
1.77 +39 0.0139722
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1.80 +42 0.0153587
1.81 +43 0.0151555
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1.98 +60 0.0176193
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1.103 +65 0.0189427
1.104 +66 0.0205346
1.105 +67 0.0200806
1.106 +68 0.0228819
1.107 +69 0.0196167
1.108 +70 0.0205222
1.109 +71 0.0195429
1.110 +72 0.02139
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1.115 +77 0.0220091
1.116 +78 0.024275
1.117 +79 0.0231121
1.118 +80 0.0220286
1.119 +81 0.02168
1.120 +82 0.0227381
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1.122 +84 0.023875
1.123 +85 0.0246389
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1.125 +87 0.0263
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1.127 +89 0.02658
1.128 +90 0.0245167
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1.131 +93 0.02375
1.132 +94 0.0263
1.133 +95 0.0239222
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1.135 +97 0.0291722
1.136 +98 0.0266
1.137 +99 0.0226333