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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 STRETCH-BEND PARAMETERS- Rev: 23-FEB-93 Source: MMFF94
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6 * C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
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7 * X94 - EXTD MMFF94 parameter, also from fits to HF/6-31G* 2nd D's
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8 *
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9 * types I, J, K kbaIJK kbaKJI Source
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10 0 1 1 1 0.206 0.206 C94
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11 0 1 1 2 0.136 0.197 C94
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12 0 1 1 3 0.211 0.092 C94
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13 0 1 1 5 0.227 0.070 C94
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14 0 1 1 6 0.173 0.417 C94
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15 0 1 1 8 0.136 0.282 C94
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16 0 1 1 10 0.187 0.338 C94
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17 0 1 1 11 0.209 0.633 C94
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18 0 1 1 12 0.176 0.386 C94
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19 0 1 1 15 0.139 0.217 C94
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20 0 1 1 34 0.236 0.436 C94
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21 0 1 1 37 0.152 0.260 C94
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22 0 1 1 39 0.144 0.595 C94
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23 0 1 1 41 0.122 0.051 C94
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24 0 1 1 56 0.262 0.451 C94
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25 0 1 1 68 0.186 0.125 C94
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26 0 2 1 2 0.282 0.282 C94
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27 0 2 1 3 0.206 0.022 C94
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28 0 2 1 5 0.234 0.088 C94
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29 0 2 1 6 0.183 0.387 C94
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30 0 2 1 8 0.214 0.363 C94
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31 0 3 1 5 0.157 0.115 C94
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32 0 3 1 6 -0.036 0.456 C94
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33 0 3 1 10 0.038 0.195 C94
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34 0 5 1 5 0.115 0.115 C94
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35 0 5 1 6 0.013 0.436 C94
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36 0 5 1 8 0.027 0.358 C94
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37 0 5 1 9 0.040 0.418 C94
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38 0 5 1 10 0.043 0.261 C94
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39 0 5 1 11 0.003 0.452 C94
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40 0 5 1 12 -0.018 0.380 C94
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41 0 5 1 15 0.018 0.255 C94
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42 0 5 1 18 0.121 0.218 X94
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43 0 5 1 20 0.069 0.327 C94
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44 0 5 1 22 0.055 0.267 X94
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45 0 5 1 34 -0.003 0.342 C94
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46 0 5 1 37 0.074 0.287 C94
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47 0 5 1 39 0.092 0.607 C94
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48 0 5 1 40 0.023 0.335 C94
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49 0 5 1 41 0.093 0.118 C94
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50 0 5 1 54 0.016 0.343 C94
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51 0 5 1 55 0.030 0.397 C94
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52 0 5 1 56 0.031 0.384 C94
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53 0 5 1 68 0.041 0.216 C94
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54 0 6 1 6 0.320 0.320 C94
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55 0 6 1 37 0.310 0.160 C94
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56 0 11 1 11 0.586 0.586 C94
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57 0 12 1 12 0.508 0.508 C94
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58 0 1 2 1 0.250 0.250 C94
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59 0 1 2 2 0.203 0.207 C94
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60 2 1 2 2 0.222 0.269 C94
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61 2 1 2 3 0.244 0.292 C94
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62 0 1 2 5 0.215 0.128 C94
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63 2 1 2 37 0.246 0.260 C94
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64 1 2 2 2 0.250 0.219 C94
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65 2 2 2 3 0.155 0.112 C94
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66 0 2 2 5 0.207 0.157 C94
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67 1 2 2 5 0.267 0.159 C94
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68 0 2 2 6 0.118 0.576 C94
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69 2 2 2 37 0.143 0.172 C94
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70 0 2 2 40 0.289 0.390 C94
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71 0 2 2 41 0.191 -0.047 C94
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72 1 3 2 5 0.264 0.156 C94
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73 0 5 2 5 0.140 0.140 C94
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74 0 5 2 6 0.213 0.502 C94
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75 2 5 2 37 0.153 0.288 C94
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76 0 5 2 40 0.070 0.463 C94
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77 0 5 2 41 0.191 0.005 C94
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78 0 1 3 1 0.358 0.358 C94
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79 2 1 3 2 0.246 0.409 C94
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80 2 1 3 3 0.303 0.145 C94
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81 0 1 3 5 0.321 0.183 C94
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82 0 1 3 6 0.338 0.732 C94
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83 0 1 3 7 0.154 0.856 C94
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84 0 1 3 10 0.223 0.732 C94
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85 2 1 3 37 0.217 0.207 C94
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86 1 2 3 5 0.407 0.159 C94
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87 1 2 3 6 0.429 0.473 C94
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88 1 2 3 7 0.214 0.794 C94
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89 1 2 3 9 0.227 0.610 C94
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90 1 2 3 10 0.298 0.600 C94
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91 1 3 3 5 0.251 0.133 C94
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92 1 3 3 6 0.066 0.668 C94
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93 1 3 3 7 -0.093 0.866 C94
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94 0 5 3 5 0.126 0.126 C94
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95 0 5 3 6 0.174 0.734 C94
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96 0 5 3 7 0.032 0.805 C94
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97 0 5 3 9 0.037 0.669 C94
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98 0 5 3 10 0.169 0.619 C94
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99 0 5 3 40 0.087 0.685 C94
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100 0 5 3 54 0.098 0.210 C94
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101 0 6 3 7 0.494 0.578 C94
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102 4 6 3 20 1.179 0.752 X94
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103 2 6 3 37 0.350 0.175 C94
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104 0 7 3 10 0.771 0.353 C94
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105 0 7 3 20 0.865 -0.181 C94
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106 2 7 3 37 0.707 0.007 C94
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107 0 9 3 40 0.680 0.260 C94
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108 0 10 3 10 1.050 1.050 C94
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109 4 20 3 20 0.536 0.536 C94
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110 0 40 3 40 0.482 0.482 C94
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111 0 1 6 1 0.309 0.309 C94
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112 0 1 6 2 0.157 0.375 C94
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113 0 1 6 3 -0.153 0.252 C94
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114 0 1 6 21 0.256 0.143 C94
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115 0 1 6 37 0.163 0.375 C94
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116 0 2 6 3 -0.228 0.052 C94
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117 0 2 6 29 0.259 0.163 C94
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118 4 3 6 20 0.456 0.379 X94
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119 0 3 6 24 0.215 0.064 C94
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120 0 3 6 37 -0.225 -0.320 C94
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121 0 8 6 21 0.304 0.055 C94
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122 0 10 6 21 0.419 0.158 C94
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123 0 18 6 33 0.309 0.120 X94
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124 4 20 6 20 0.739 0.739 C94
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125 0 29 6 37 0.130 0.241 C94
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126 0 31 6 31 0.227 0.227 X94
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127 0 1 8 1 0.312 0.312 C94
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128 0 1 8 6 0.212 0.354 C94
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129 0 1 8 23 0.309 0.135 C94
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130 0 6 8 23 0.418 0.020 C94
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131 4 20 8 20 0.653 0.653 C94
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132 0 20 8 23 0.128 0.122 C94
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133 0 23 8 23 0.190 0.190 C94
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134 0 1 9 3 0.326 0.580 C94
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135 0 3 9 27 0.464 0.222 C94
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136 0 1 10 1 0.063 0.063 C94
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137 0 1 10 3 -0.021 0.340 C94
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138 0 1 10 6 -0.024 0.374 C94
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139 0 1 10 28 0.155 -0.051 C94
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140 0 3 10 3 -0.219 -0.219 C94
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141 0 3 10 6 0.497 0.513 C94
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142 0 3 10 28 0.137 0.066 C94
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143 0 28 10 28 0.081 0.081 C94
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144 0 1 15 1 0.125 0.125 C94
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145 0 1 15 15 0.012 0.238 C94
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146 0 1 15 37 0.048 0.229 C94
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147 0 1 15 71 0.080 -0.012 C94
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148 0 15 15 71 0.172 -0.068 C94
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149 0 37 15 71 0.187 -0.027 C94
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150 0 71 15 71 0.045 0.045 C94
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151 0 1 18 1 0.023 0.023 X94
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152 0 1 18 6 0.003 0.213 X94
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153 0 1 18 32 -0.091 0.390 X94
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154 0 1 18 43 -0.008 0.607 X94
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155 0 6 18 6 0.088 0.088 X94
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156 0 6 18 32 0.123 0.369 X94
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157 0 32 18 32 0.404 0.404 X94
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158 0 32 18 43 0.384 0.281 X94
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159 0 43 18 43 0.428 0.428 X94
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160 0 1 20 5 0.290 0.098 C94
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161 0 1 20 20 0.179 0.004 C94
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162 0 3 20 5 -0.049 0.171 C94
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163 4 3 20 20 0.607 0.437 C94
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164 0 5 20 5 0.182 0.182 C94
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165 0 5 20 6 0.051 0.312 C94
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166 0 5 20 8 0.072 0.226 C94
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167 0 5 20 12 0.014 0.597 C94
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168 0 5 20 20 0.101 0.079 C94
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169 0 5 20 30 0.108 0.123 C94
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170 4 6 20 20 0.823 0.396 C94
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171 4 8 20 20 0.701 0.369 C94
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172 0 12 20 20 0.310 0.000 C94
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173 4 20 20 20 0.283 0.283 C94
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174 4 20 20 30 0.340 0.529 C94
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175 0 1 22 5 0.067 0.174 X94
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176 0 1 22 22 0.199 0.039 X94
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177 0 5 22 5 0.254 0.254 C94
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178 0 5 22 22 0.181 0.108 C94
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179 5 22 22 22 0.000 0.000 C94
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180 0 5 26 5 -0.121 -0.121 X94
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181 0 5 30 20 0.251 0.007 C94
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182 0 5 30 30 0.267 0.054 C94
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183 4 20 30 30 0.413 0.705 C94
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184 0 1 34 1 0.202 0.202 C94
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185 0 1 34 36 0.160 -0.009 C94
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186 0 36 34 36 0.087 0.087 C94
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187 0 1 37 37 0.485 0.311 C94
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188 1 2 37 37 0.321 0.235 C94
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189 1 3 37 37 0.179 0.217 C94
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190 0 5 37 37 0.279 0.250 C94
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191 0 5 37 38 0.267 0.389 C94
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192 0 5 37 63 0.216 0.434 C94
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193 0 5 37 64 0.167 0.364 C94
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194 0 5 37 69 0.273 0.391 C94
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195 0 6 37 37 0.830 0.339 C94
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196 0 15 37 37 0.650 0.259 C94
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197 0 37 37 37 -0.411 -0.411 C94
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198 0 37 37 38 -0.424 -0.466 C94
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199 0 37 37 40 0.429 0.901 C94
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200 0 37 37 63 -0.173 -0.215 C94
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201 0 37 37 64 -0.229 -0.229 C94
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202 0 37 37 69 -0.244 -0.555 C94
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203 0 38 37 38 -0.516 -0.516 C94
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204 0 37 38 37 -0.342 -0.342 C94
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205 0 37 38 38 -0.164 -1.130 C94
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206 0 1 39 63 0.313 0.500 C94
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207 0 23 39 63 -0.131 0.422 C94
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208 0 23 39 65 -0.122 0.281 C94
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209 0 63 39 63 0.469 0.469 C94
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210 0 63 39 65 0.741 0.506 C94
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211 0 65 39 65 0.706 0.706 C94
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212 0 1 40 28 0.238 0.091 C94
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213 0 1 40 37 0.153 0.590 C94
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214 0 2 40 28 0.342 0.156 C94
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215 0 3 40 28 0.228 0.104 C94
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216 0 28 40 28 0.094 0.094 C94
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217 0 28 40 37 0.186 0.423 C94
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218 0 1 41 32 0.503 0.943 C94
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219 0 2 41 32 0.594 0.969 C94
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220 0 5 41 32 0.276 0.852 C94
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221 0 32 41 32 0.652 0.652 C94
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222 0 18 43 23 0.377 0.057 X94
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223 0 23 43 23 0.082 0.082 X94
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224 0 63 44 63 0.591 0.591 C94
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225 0 63 44 65 0.857 0.978 C94
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226 0 50 49 50 0.072 0.072 C94
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227 0 1 54 3 0.192 -0.051 C94
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228 0 1 54 36 0.240 0.079 C94
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229 0 3 54 36 0.005 0.127 C94
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230 0 36 54 36 0.148 0.148 C94
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231 0 1 55 36 0.189 0.033 C94
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232 0 1 55 57 0.166 0.211 C94
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233 0 36 55 36 0.106 0.106 C94
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234 0 36 55 57 0.093 0.080 C94
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235 0 1 56 36 0.211 -0.040 C94
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236 0 1 56 57 0.026 0.386 C94
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237 0 36 56 36 0.101 0.101 C94
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238 0 36 56 57 0.108 0.068 C94
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239 0 5 57 55 0.043 0.420 C94
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240 0 55 57 55 0.125 0.125 C94
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241 0 56 57 56 0.431 0.431 C94
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242 0 58 57 58 0.732 0.732 C94
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243 0 63 59 63 0.497 0.497 C94
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244 0 63 59 65 0.723 0.874 C94
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245 0 5 63 39 0.009 0.654 C94
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246 0 5 63 44 -0.015 0.446 C94
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247 0 5 63 59 0.067 0.588 C94
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248 0 5 63 64 0.055 0.370 C94
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249 0 5 63 66 0.110 0.464 C94
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250 0 37 63 39 0.178 0.523 C94
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251 0 37 63 64 -0.045 0.497 C94
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252 0 39 63 64 0.422 0.409 C94
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253 0 39 63 66 0.436 0.525 C94
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254 0 44 63 64 0.581 0.426 C94
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255 0 44 63 66 0.542 0.365 C94
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256 0 59 63 64 0.852 0.332 C94
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257 0 59 63 66 0.775 0.300 C94
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258 0 5 64 63 0.086 0.345 C94
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259 0 5 64 64 0.085 0.369 C94
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260 0 5 64 65 0.051 0.436 C94
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261 0 5 64 66 0.113 0.452 C94
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262 0 37 64 63 0.059 0.299 C94
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263 0 37 64 64 0.277 0.377 C94
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264 0 63 64 64 0.206 0.030 C94
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265 0 63 64 66 0.171 0.078 C94
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266 0 64 64 65 0.079 0.403 C94
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267 0 65 64 66 0.406 0.066 C94
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268 0 39 65 64 0.528 0.644 C94
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269 0 39 65 66 0.397 0.258 C94
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270 0 44 65 64 0.816 0.543 C94
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271 0 59 65 64 1.177 0.594 C94
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272 0 63 66 64 0.213 -0.173 C94
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273 0 63 66 66 0.234 0.077 C94
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274 0 64 66 65 -0.149 0.383 C94
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275 0 65 66 66 0.199 0.101 C94
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276 0 1 68 1 0.217 0.217 C94
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277 0 1 68 23 0.285 0.050 C94
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278 0 1 68 32 -0.047 0.503 C94
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279 0 23 68 23 0.145 0.145 C94
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280 0 23 68 32 -0.182 0.504 C94
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281 0 32 69 37 1.018 0.418 C94
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282 0 37 69 37 -0.169 -0.169 C94
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283 0 31 70 31 0.210 0.210 C94
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284 0 5 78 78 0.279 0.250 C94
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285 0 5 78 81 0.083 0.250 C94
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286 0 78 78 81 -0.398 0.314 C94
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287 0 5 80 81 -0.101 0.691 C94
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288 0 81 80 81 0.732 0.732 C94
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289 0 36 81 78 0.021 0.368 C94
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290 0 36 81 80 0.018 0.422 C94
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291 0 78 81 80 0.366 0.419 C94
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292 $
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