annotate CADDSuite-1.6/data/OpenBabel/mmffbond.par @ 9:488032d372e1 draft

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author marcel
date Sat, 15 Dec 2012 13:16:40 -0500
parents dbb480e39d95
children
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1 *
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2 * Copyright (c) Merck and Co., Inc., 1994
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3 * All Rights Reserved
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4 *
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5 * MMFF BOND PARAMETERS- Rev: 26-OCT-94 Source: MMFF94
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6 * C94 = CORE MMFF94 parameter - obtained from ab initio data
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7 * X94 = EXTD MMFF94 parameter - fit to additional ab initio data
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8 * E94 = r0 from fit to X-ray data, kb from empirical rule
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9 * #C94 = r0 lies between C94 and E94 values, kb from empirical rule
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10 * #X94 = r0 lies between X94 and E94 values, kb from empirical rule
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11 * #E94 = r0 and k both from empirical rules
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12 *
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13 * types kb r0 Source
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14 0 1 1 4.258 1.508 C94
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15 0 1 2 4.539 1.482 C94
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16 0 1 3 4.190 1.492 C94
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17 0 1 4 4.707 1.459 X94
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18 0 1 5 4.766 1.093 C94
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19 0 1 6 5.047 1.418 C94
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20 0 1 8 5.084 1.451 C94
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21 0 1 9 4.763 1.458 C94
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22 0 1 10 4.664 1.436 C94
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23 0 1 11 6.011 1.360 #C94
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24 0 1 12 2.974 1.773 C94
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25 0 1 13 2.529 1.949 E94
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marcel
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26 0 1 14 1.706 2.090 E94
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27 0 1 15 2.893 1.805 C94
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marcel
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28 0 1 17 2.841 1.813 X94
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marcel
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29 0 1 18 3.258 1.772 X94
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30 0 1 19 2.866 1.830 #X94
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31 0 1 20 4.650 1.504 C94
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32 0 1 22 4.286 1.482 E94
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33 0 1 25 2.980 1.810 #X94
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34 0 1 26 2.790 1.830 #X94
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35 0 1 34 3.844 1.480 #C94
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36 0 1 35 7.915 1.307 X94
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37 0 1 37 4.957 1.486 C94
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38 0 1 39 6.114 1.445 C94
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39 0 1 40 4.922 1.446 C94
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40 0 1 41 3.830 1.510 #C94
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41 0 1 43 3.971 1.472 X94
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42 0 1 45 3.844 1.480 X94
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43 0 1 46 3.813 1.482 X94
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44 0 1 54 4.267 1.461 C94
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45 0 1 55 4.646 1.454 C94
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46 0 1 56 4.166 1.453 C94
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47 0 1 57 4.669 1.461 E94
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48 0 1 58 4.329 1.451 E94
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49 0 1 61 4.845 1.424 X94
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50 0 1 62 4.456 1.444 X94
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51 0 1 63 4.481 1.471 E94
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52 0 1 64 4.518 1.469 E94
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53 0 1 67 4.188 1.459 E94
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54 0 1 68 4.217 1.479 C94
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55 0 1 72 2.956 1.801 X94
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56 0 1 73 2.608 1.839 X94
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57 0 1 75 2.547 1.858 E94
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58 0 1 78 4.593 1.465 E94
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59 0 1 80 4.373 1.477 E94
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60 0 1 81 4.512 1.441 E94
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61 0 2 2 9.505 1.333 C94
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62 1 2 2 5.310 1.430 #C94
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63 1 2 3 4.565 1.468 C94
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64 0 2 4 9.538 1.297 E94
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65 1 2 4 5.657 1.415 E94
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66 0 2 5 5.170 1.083 C94
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67 0 2 6 5.520 1.373 C94
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68 1 2 9 6.385 1.360 E94
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69 0 2 10 6.329 1.362 E94
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70 0 2 11 6.283 1.350 #X94
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71 0 2 12 3.390 1.720 #X94
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72 0 2 13 3.413 1.854 E94
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73 0 2 14 2.062 2.025 E94
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74 0 2 15 3.896 1.720 E94
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75 0 2 17 3.247 1.773 E94
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76 0 2 18 3.789 1.728 E94
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77 0 2 19 3.052 1.811 E94
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78 0 2 20 4.593 1.465 E94
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79 0 2 22 4.926 1.448 E94
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80 0 2 25 3.750 1.742 E94
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81 0 2 30 8.166 1.331 E94
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82 0 2 34 5.207 1.407 E94
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83 0 2 35 10.343 1.250 #X94
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84 1 2 37 5.007 1.449 C94
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85 1 2 39 6.164 1.368 E94
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86 0 2 40 6.110 1.370 #C94
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87 0 2 41 3.746 1.505 C94
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88 0 2 43 4.928 1.420 E94
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89 0 2 45 4.725 1.430 #X94
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90 0 2 46 7.466 1.325 E94
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91 0 2 55 6.164 1.368 E94
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92 0 2 56 6.246 1.365 E94
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93 0 2 62 7.105 1.336 X94
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94 1 2 63 6.030 1.400 E94
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95 1 2 64 5.754 1.411 E94
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96 1 2 67 4.685 1.432 E94
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97 0 2 72 4.179 1.700 #X94
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98 1 2 81 6.357 1.361 E94
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99 1 3 3 4.418 1.489 C94
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100 1 3 4 5.135 1.438 E94
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101 0 3 5 4.650 1.101 C94
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102 0 3 6 5.801 1.355 C94
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103 0 3 7 12.950 1.222 C94
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104 0 3 9 10.077 1.290 C94
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105 1 3 9 6.273 1.364 E94
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106 0 3 10 5.829 1.369 C94
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107 0 3 11 6.570 1.340 E94
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108 0 3 12 3.449 1.715 E94
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109 0 3 15 3.536 1.748 E94
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110 0 3 16 4.735 1.665 E94
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111 0 3 17 2.888 1.808 E94
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112 0 3 18 3.394 1.760 E94
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113 0 3 20 3.298 1.530 C94
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114 0 3 22 4.593 1.465 E94
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115 0 3 25 3.164 1.792 E94
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116 1 3 30 4.481 1.471 E94
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117 0 3 35 11.012 1.237 E94
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118 1 3 37 4.488 1.457 C94
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119 1 3 39 5.978 1.375 E94
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120 0 3 40 6.110 1.370 #C94
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121 0 3 41 4.286 1.482 E94
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122 0 3 43 4.928 1.420 X94
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123 0 3 45 4.531 1.440 E94
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124 0 3 48 5.412 1.398 E94
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125 0 3 51 8.562 1.290 #X94
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126 0 3 53 7.637 1.320 #X94
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127 0 3 54 10.333 1.280 C94
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128 1 3 54 2.771 1.563 E94
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129 0 3 55 4.886 1.422 E94
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130 0 3 56 4.907 1.421 E94
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131 1 3 57 5.492 1.422 E94
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132 1 3 58 5.163 1.409 E94
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133 0 3 62 7.568 1.322 E94
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134 1 3 63 5.468 1.423 E94
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135 1 3 64 5.288 1.431 E94
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136 0 3 67 8.217 1.304 E94
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137 0 3 74 5.204 1.639 X94
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138 0 3 75 4.191 1.710 #X94
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139 1 3 78 5.705 1.413 E94
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140 1 3 80 6.719 1.375 E94
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141 0 4 4 15.206 1.200 #X94
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142 0 4 5 5.726 1.065 X94
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143 0 4 6 7.193 1.328 E94
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144 0 4 7 14.916 1.176 E94
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145 0 4 9 15.589 1.172 E94
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146 1 4 9 7.041 1.338 E94
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147 0 4 10 6.824 1.345 E94
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parents:
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148 0 4 15 4.330 1.690 E94
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149 0 4 20 5.178 1.436 E94
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150 0 4 22 5.400 1.426 E94
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151 0 4 30 10.227 1.282 E94
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152 1 4 37 5.445 1.424 E94
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153 0 4 42 16.582 1.160 #X94
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154 0 4 43 6.947 1.341 E94
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155 1 4 63 5.633 1.416 E94
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156 1 4 64 5.492 1.422 E94
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157 0 5 19 2.254 1.485 X94
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parents:
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158 0 5 20 4.852 1.093 C94
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marcel
parents:
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159 0 5 22 5.191 1.082 C94
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parents:
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160 0 5 30 5.176 1.086 C94
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parents:
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161 0 5 37 5.306 1.084 C94
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parents:
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162 0 5 41 3.256 1.144 C94
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parents:
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163 0 5 57 5.633 1.076 C94
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164 0 5 63 5.531 1.080 C94
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parents:
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165 0 5 64 5.506 1.080 C94
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166 0 5 78 5.506 1.080 C94
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167 0 5 80 5.633 1.076 C94
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parents:
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168 0 6 6 4.088 1.449 E94
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marcel
parents:
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169 0 6 8 5.059 1.450 C94
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parents:
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170 0 6 9 4.491 1.395 E94
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parents:
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171 0 6 10 5.982 1.410 C94
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parents:
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172 0 6 15 4.757 1.661 E94
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marcel
parents:
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173 0 6 17 5.779 1.608 E94
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marcel
parents:
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174 0 6 18 5.326 1.630 #X94
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marcel
parents:
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175 0 6 19 4.661 1.660 #X94
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marcel
parents:
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176 0 6 20 5.623 1.433 C94
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marcel
parents:
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177 0 6 21 7.794 0.972 C94
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marcel
parents:
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178 0 6 22 4.556 1.433 E94
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marcel
parents:
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179 0 6 24 7.403 0.981 C94
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marcel
parents:
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180 0 6 25 5.243 1.630 #X94
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marcel
parents:
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181 0 6 26 5.481 1.618 E94
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parents:
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182 0 6 29 7.839 0.973 C94
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parents:
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183 0 6 30 9.359 1.271 E94
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parents:
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184 0 6 33 7.143 0.986 X94
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marcel
parents:
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185 0 6 37 5.614 1.376 C94
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186 0 6 39 4.629 1.388 E94
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marcel
parents:
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187 0 6 40 4.609 1.389 E94
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marcel
parents:
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188 0 6 41 6.754 1.342 E94
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marcel
parents:
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189 0 6 43 3.937 1.426 E94
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marcel
parents:
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190 0 6 45 4.321 1.404 X94
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191 0 6 54 5.117 1.365 E94
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192 0 6 55 4.772 1.381 E94
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193 0 6 57 7.128 1.330 E94
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194 0 6 58 4.792 1.380 E94
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195 0 6 63 7.324 1.324 E94
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196 0 6 64 6.664 1.345 E94
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197 0 7 17 8.770 1.500 #X94
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parents:
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198 0 7 46 9.329 1.235 X94
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199 0 7 74 9.129 1.490 #X94
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parents:
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200 0 8 8 3.264 1.420 E94
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parents:
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201 0 8 9 4.581 1.342 E94
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parents:
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202 0 8 10 3.909 1.378 E94
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parents:
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203 0 8 12 3.371 1.761 E94
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parents:
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204 0 8 15 4.060 1.652 E94
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205 0 8 17 3.901 1.663 E94
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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diff changeset
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parents:
diff changeset
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diff changeset
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parents:
diff changeset
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parents:
diff changeset
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diff changeset
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parents:
diff changeset
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parents:
diff changeset
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parents:
diff changeset
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parents:
diff changeset
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marcel
parents:
diff changeset
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marcel
parents:
diff changeset
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parents:
diff changeset
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parents:
diff changeset
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marcel
parents:
diff changeset
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parents:
diff changeset
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marcel
parents:
diff changeset
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parents:
diff changeset
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marcel
parents:
diff changeset
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parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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marcel
parents:
diff changeset
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parents:
diff changeset
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marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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parents:
diff changeset
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marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
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dbb480e39d95 Uploaded
marcel
parents:
diff changeset
507 $