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14
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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-CHARGE INCREMENTS - Rev: 26-OCT-94 Source: MMFF94
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6 * C94 - CORE MMFF94 parameter, obtained from fit to dipole moments
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7 * #C94 - CORE MMFF94 parameter, either fixed or adjusted to fit
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8 * HF/6-31G* interaction energies
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9 * X94 - EXTD MMFF94 parameter, obtained from fit to dipole moments
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10 * #X94 - EXTD MMFF94 parameter, fixed in the fit to dipole moments
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11 * E94 - derived from partial bond charge increments (empirical rule)
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12 *
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13 * types bci Source
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14 0 1 1 0.0000 #C94
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15 0 1 2 -0.1382 C94
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16 0 1 3 -0.0610 #C94
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17 0 1 4 -0.2000 #X94
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18 0 1 5 0.0000 #C94
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19 0 1 6 -0.2800 #C94
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20 0 1 8 -0.2700 #C94
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21 0 1 9 -0.2460 #C94
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22 0 1 10 -0.3001 C94
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23 0 1 11 -0.3400 #C94
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24 0 1 12 -0.2900 #C94
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25 0 1 13 -0.2300 #X94
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26 0 1 14 -0.1900 #X94
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27 0 1 15 -0.2300 #C94
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28 0 1 17 -0.1935 X94
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29 0 1 18 -0.1052 X94
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30 0 1 19 0.0805 X94
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31 0 1 20 0.0000 #C94
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32 0 1 22 -0.0950 E94
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33 0 1 25 0.0000 #X94
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34 0 1 26 -0.1669 X94
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35 0 1 34 -0.5030 C94
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36 0 1 35 -0.4274 X94
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37 0 1 37 -0.1435 C94
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38 0 1 39 -0.2556 C94
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39 0 1 40 -0.3691 C94
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40 0 1 41 0.1060 #C94
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41 0 1 43 -0.3557 X94
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42 0 1 45 -0.2402 X94
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43 0 1 46 -0.3332 X94
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44 0 1 54 -0.3461 C94
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45 0 1 55 -0.4895 C94
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46 0 1 56 -0.3276 C94
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47 0 1 57 -0.1050 E94
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48 0 1 58 -0.4880 E94
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49 0 1 61 -0.2657 X94
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50 0 1 62 -0.2000 #X94
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51 0 1 63 -0.1800 E94
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52 0 1 64 -0.1810 E94
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53 0 1 67 -0.0990 E94
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54 0 1 68 -0.2560 #C94
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55 0 1 72 -0.5500 #X94
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56 0 1 73 -0.0877 X94
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57 0 1 75 -0.2550 E94
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58 0 1 78 -0.1680 E94
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59 0 1 80 -0.1440 E94
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60 0 1 81 -0.5140 E94
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61 0 2 2 0.0000 #C94
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62 1 2 2 0.0000 #C94
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63 1 2 3 -0.0144 C94
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64 0 2 4 -0.0650 E94
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65 1 2 4 -0.0650 E94
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66 0 2 5 0.1500 #C94
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67 0 2 6 -0.0767 C94
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68 1 2 9 -0.1710 E94
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69 0 2 10 -0.1090 E94
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70 0 2 11 -0.1495 X94
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71 0 2 12 -0.1400 #X94
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72 0 2 13 -0.1100 #X94
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73 0 2 14 -0.0900 #X94
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74 0 2 15 -0.1010 E94
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75 0 2 17 -0.0560 E94
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76 0 2 18 0.0170 E94
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77 0 2 19 0.2290 E94
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78 0 2 20 0.1160 E94
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79 0 2 22 0.0400 E94
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80 0 2 25 0.1470 E94
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81 0 2 30 -0.0310 E94
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82 0 2 34 -0.3560 E94
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83 0 2 35 -0.3500 #X94
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84 1 2 37 0.0284 C94
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85 1 2 39 0.0310 E94
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86 0 2 40 -0.1000 #C94
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87 0 2 41 0.2500 #C94
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88 0 2 43 -0.1910 E94
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89 0 2 45 -0.2044 X94
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90 0 2 46 -0.2940 E94
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91 0 2 55 -0.3410 E94
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92 0 2 56 -0.3030 E94
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93 0 2 62 -0.0500 #X94
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94 1 2 63 -0.0450 E94
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95 1 2 64 -0.0460 E94
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96 1 2 67 0.0360 E94
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97 0 2 72 -0.4500 #X94
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98 1 2 81 -0.3790 E94
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99 1 3 3 0.0000 #C94
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100 1 3 4 -0.1050 E94
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101 0 3 5 0.0600 #C94
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102 0 3 6 -0.1500 #C94
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103 0 3 7 -0.5700 #C94
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104 0 3 9 -0.4500 #C94
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105 1 3 9 -0.2110 E94
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106 0 3 10 -0.0600 C94
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107 0 3 11 -0.2220 E94
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108 0 3 12 -0.2090 E94
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109 0 3 15 -0.1410 E94
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110 0 3 16 -0.3800 #X94
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111 0 3 17 -0.0960 E94
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112 0 3 18 -0.0230 E94
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113 0 3 20 0.0530 #C94
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114 0 3 22 0.0000 E94
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115 0 3 25 0.1070 E94
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116 1 3 30 -0.0710 E94
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117 0 3 35 -0.3610 E94
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118 1 3 37 0.0862 C94
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119 1 3 39 -0.0090 E94
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120 0 3 40 -0.0500 #C94
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121 0 3 41 0.1470 E94
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122 0 3 43 -0.2363 X94
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123 0 3 45 -0.1650 E94
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124 0 3 48 -0.4300 E94
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125 0 3 51 -0.9500 #X94
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126 0 3 53 -0.0134 X94
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127 0 3 54 -0.4000 #C94
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128 1 3 54 -0.3290 E94
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129 0 3 55 -0.3810 E94
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130 0 3 56 -0.3430 E94
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131 1 3 57 -0.0100 E94
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132 1 3 58 -0.3930 E94
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133 0 3 62 -0.0300 E94
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134 1 3 63 -0.0850 E94
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135 1 3 64 -0.0860 E94
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136 0 3 67 -0.0040 E94
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137 0 3 74 -0.3190 X94
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138 0 3 75 -0.2474 X94
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139 1 3 78 -0.0730 E94
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140 1 3 80 -0.0490 E94
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141 0 4 5 0.1770 E94
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142 0 4 6 -0.0430 E94
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143 0 4 7 -0.4870 E94
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144 0 4 9 -0.3000 E94
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145 1 4 9 -0.1060 E94
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146 0 4 10 -0.0440 E94
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147 0 4 15 -0.0360 E94
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148 0 4 20 0.1810 E94
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149 0 4 22 0.1050 E94
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150 0 4 30 0.0340 E94
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151 1 4 37 0.0730 E94
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152 0 4 40 -0.0640 E94
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153 0 4 42 -0.5571 X94
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154 0 4 43 -0.1260 E94
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155 1 4 63 0.0200 E94
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156 1 4 64 0.0190 E94
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157 0 5 19 0.2000 #X94
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158 0 5 20 0.0000 #C94
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159 0 5 22 -0.1000 #C94
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160 0 5 30 -0.1500 #C94
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161 0 5 37 -0.1500 #C94
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162 0 5 41 0.2203 C94
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163 0 5 57 -0.1500 #C94
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164 0 5 63 -0.1500 #C94
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165 0 5 64 -0.1500 #C94
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166 0 5 78 -0.1500 #C94
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167 0 5 80 -0.1500 #C94
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168 0 6 6 0.0000 #C94
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169 0 6 8 -0.1000 #C94
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170 0 6 9 -0.0630 E94
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171 0 6 10 0.0355 C94
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172 0 6 15 0.0070 E94
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173 0 6 17 0.0520 E94
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174 0 6 18 0.1837 X94
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175 0 6 19 0.2974 X94
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176 0 6 20 0.2579 C94
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177 0 6 21 0.4000 #C94
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178 0 6 22 0.1480 E94
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179 0 6 24 0.5000 #C94
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180 0 6 25 0.2712 X94
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181 0 6 26 0.1010 E94
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182 0 6 29 0.4500 #C94
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183 0 6 30 0.0770 E94
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184 0 6 33 0.5000 #X94
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185 0 6 37 0.0825 C94
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186 0 6 39 0.1390 E94
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187 0 6 40 -0.0210 E94
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188 0 6 41 0.2950 E94
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189 0 6 43 -0.0830 E94
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190 0 6 45 -0.0090 X94
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191 0 6 54 -0.1810 E94
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192 0 6 55 -0.2330 E94
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193 0 6 57 0.1380 E94
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194 0 6 58 -0.2450 E94
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195 0 6 63 0.0630 E94
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196 0 6 64 0.0620 E94
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197 0 7 17 0.5000 #X94
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198 0 7 46 0.1618 X94
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199 0 7 74 0.5000 #X94
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200 0 8 8 0.0000 #C94
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201 0 8 9 -0.0530 E94
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202 0 8 10 0.0090 E94
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203 0 8 12 -0.0510 E94
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204 0 8 15 0.0170 E94
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205 0 8 17 0.0620 E94
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206 0 8 19 0.3470 E94
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207 0 8 20 0.2096 C94
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208 0 8 22 0.1580 E94
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209 0 8 23 0.3600 #C94
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210 0 8 25 0.2679 X94
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211 0 8 26 0.1110 E94
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212 0 8 34 -0.2380 E94
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213 0 8 39 0.1490 E94
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214 0 8 40 -0.0110 E94
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215 0 8 43 -0.0730 E94
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216 0 8 45 -0.0070 E94
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217 0 8 46 -0.1760 E94
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218 0 8 55 -0.2230 E94
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219 0 8 56 -0.1850 E94
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220 0 9 9 0.0000 #C94
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221 0 9 10 0.0620 E94
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222 0 9 12 0.0020 E94
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223 0 9 15 0.0700 E94
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224 0 9 18 0.1880 E94
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225 0 9 19 0.4000 E94
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226 0 9 20 0.2870 E94
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227 0 9 25 0.3180 E94
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228 0 9 27 0.4000 #C94
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229 0 9 34 -0.1850 E94
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230 0 9 35 -0.1500 E94
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231 1 9 37 0.1790 E94
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232 1 9 39 0.2020 E94
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233 0 9 40 0.0420 E94
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234 0 9 41 0.3580 E94
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235 0 9 45 0.0460 E94
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236 0 9 53 0.3179 X94
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237 0 9 54 -0.1180 E94
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238 0 9 55 -0.1700 E94
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239 0 9 56 -0.1320 E94
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240 1 9 57 0.2010 E94
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241 0 9 62 0.1810 E94
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242 1 9 63 0.1260 E94
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243 1 9 64 0.1250 E94
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244 0 9 67 0.2070 E94
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245 1 9 78 0.1380 E94
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246 1 9 81 -0.2080 E94
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247 0 10 10 0.0000 #C94
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248 0 10 13 0.0060 E94
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249 0 10 14 0.0360 E94
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250 0 10 15 0.0080 E94
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251 0 10 17 0.0530 E94
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252 0 10 20 0.2250 E94
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253 0 10 22 0.1490 E94
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254 0 10 25 0.2560 E94
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255 0 10 26 0.1020 E94
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256 0 10 28 0.3700 #C94
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257 0 10 34 -0.2470 E94
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258 0 10 35 -0.2120 E94
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259 0 10 37 0.1170 E94
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260 0 10 39 0.1400 E94
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261 0 10 40 -0.0200 E94
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262 0 10 41 0.2960 E94
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263 0 10 45 -0.0160 E94
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264 0 10 63 0.0640 E94
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265 0 10 64 0.0630 E94
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266 0 11 20 0.2980 E94
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267 0 11 22 0.2317 X94
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268 0 11 25 0.3290 E94
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269 0 11 26 0.1750 E94
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270 0 11 37 0.1900 E94
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271 0 11 40 0.0530 E94
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272 0 12 15 0.0680 E94
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273 0 12 18 0.1860 E94
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274 0 12 19 0.3701 X94
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275 0 12 20 0.2900 #C94
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276 0 12 22 0.2273 X94
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277 0 12 25 0.3160 E94
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278 0 12 26 0.2112 X94
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279 0 12 37 0.1770 E94
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280 0 12 40 0.0400 E94
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281 0 12 57 0.1990 E94
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282 0 12 63 0.1240 E94
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283 0 12 64 0.1230 E94
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284 0 13 20 0.2190 E94
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285 0 13 22 0.1430 E94
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286 0 13 37 0.1110 E94
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287 0 13 64 0.0570 E94
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288 0 14 20 0.1890 E94
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289 0 14 37 0.0810 E94
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290 0 15 15 0.0000 #C94
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291 0 15 18 0.1180 E94
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292 0 15 19 0.3300 E94
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293 0 15 20 0.2170 E94
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294 0 15 22 0.1410 E94
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295 0 15 25 0.2480 E94
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296 0 15 26 0.0940 E94
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297 0 15 30 0.0700 E94
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298 0 15 37 0.1015 C94
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299 0 15 40 -0.0280 E94
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300 0 15 43 -0.0900 E94
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301 0 15 57 0.1310 E94
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302 0 15 63 0.0560 E94
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303 0 15 64 0.0550 E94
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304 0 15 71 0.1800 #C94
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305 0 16 16 0.0000 #C94
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306 0 17 17 0.0000 #X94
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307 0 17 20 0.1720 E94
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308 0 17 22 0.0960 E94
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309 0 17 37 0.0640 E94
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310 0 17 43 -0.1350 E94
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311 0 18 18 0.0000 #X94
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312 0 18 20 0.0990 E94
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313 0 18 22 0.0230 E94
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314 0 18 32 -0.6500 #X94
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315 0 18 37 -0.0090 E94
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316 0 18 39 0.0140 E94
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317 0 18 43 -0.1380 X94
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318 0 18 48 -0.5895 X94
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319 0 18 55 -0.3580 E94
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320 0 18 58 -0.3700 E94
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321 0 18 62 0.2099 X94
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322 0 18 63 -0.0620 E94
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323 0 18 64 -0.0630 E94
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324 0 18 80 -0.0260 E94
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325 0 19 19 0.0000 #X94
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326 0 19 20 -0.1130 E94
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327 0 19 37 -0.2210 E94
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328 0 19 40 -0.3580 E94
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329 0 19 63 -0.2740 E94
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330 0 19 75 -0.3490 E94
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331 0 20 20 0.0000 #C94
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332 0 20 22 -0.0760 E94
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333 0 20 25 0.0310 E94
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334 0 20 26 -0.1230 E94
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335 0 20 30 -0.1380 #C94
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336 0 20 34 -0.4720 E94
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337 0 20 37 -0.1080 E94
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338 0 20 40 -0.2450 E94
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339 0 20 41 0.0710 E94
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340 0 20 43 -0.3070 E94
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341 0 20 45 -0.2410 E94
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342 0 22 22 0.0000 #C94
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343 0 22 30 -0.0710 E94
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344 0 22 34 -0.3960 E94
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345 0 22 37 -0.0320 E94
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346 0 22 40 -0.1690 E94
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347 0 22 41 0.1470 E94
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348 0 22 43 -0.2310 E94
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349 0 22 45 -0.1650 E94
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350 0 23 39 -0.2700 #C94
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351 0 23 62 -0.4000 #X94
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352 0 23 67 -0.2920 E94
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353 0 23 68 -0.3600 #C94
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354 0 25 25 0.0000 #X94
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355 0 25 32 -0.7000 #X94
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356 0 25 37 -0.1390 E94
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357 0 25 39 -0.1160 E94
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358 0 25 40 -0.2760 E94
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359 0 25 43 -0.3380 E94
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360 0 25 57 -0.1170 E94
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361 0 25 63 -0.1920 E94
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362 0 25 71 -0.0362 X94
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363 0 25 72 -0.6773 X94
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364 0 26 26 0.0000 #X94
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365 0 26 34 -0.3490 E94
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366 0 26 37 0.0150 E94
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367 0 26 40 -0.1220 E94
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368 0 26 71 0.0960 X94
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369 0 28 40 -0.4000 #C94
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370 0 28 43 -0.4200 #X94
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371 0 28 48 -0.4000 #X94
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372 0 30 30 0.0000 #C94
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373 0 30 40 -0.0980 E94
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374 1 30 67 0.0670 E94
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375 0 31 70 -0.4300 #C94
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376 0 32 41 0.6500 #C94
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377 0 32 45 0.5200 #X94
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378 0 32 67 0.6330 E94
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|
|
379 0 32 68 0.7500 #C94
|
|
|
380 0 32 69 0.7500 #C94
|
|
|
381 0 32 73 0.3500 #X94
|
|
|
382 0 32 77 0.4500 #X94
|
|
|
383 0 32 82 0.6330 E94
|
|
|
384 0 34 36 0.4500 #C94
|
|
|
385 0 34 37 0.3640 E94
|
|
|
386 0 34 43 0.1650 E94
|
|
|
387 0 35 37 0.3290 E94
|
|
|
388 0 35 63 0.2760 E94
|
|
|
389 0 36 54 -0.4000 #C94
|
|
|
390 0 36 55 -0.4500 #C94
|
|
|
391 0 36 56 -0.4500 #C94
|
|
|
392 0 36 58 -0.4570 E94
|
|
|
393 4 36 58 -0.4500 #C94
|
|
|
394 0 36 81 -0.4500 #C94
|
|
|
395 0 37 37 0.0000 #C94
|
|
|
396 1 37 37 0.0000 #C94
|
|
|
397 0 37 38 -0.3100 #C94
|
|
|
398 0 37 39 0.0230 E94
|
|
|
399 1 37 39 0.0230 E94
|
|
|
400 0 37 40 -0.1000 #C94
|
|
|
401 0 37 41 0.1790 E94
|
|
|
402 0 37 43 -0.1990 E94
|
|
|
403 0 37 45 -0.1330 E94
|
|
|
404 0 37 46 -0.3020 E94
|
|
|
405 0 37 55 -0.3490 E94
|
|
|
406 0 37 56 -0.3110 E94
|
|
|
407 1 37 57 0.0220 E94
|
|
|
408 0 37 58 -0.3610 E94
|
|
|
409 1 37 58 -0.3610 E94
|
|
|
410 4 37 58 -0.3500 #C94
|
|
|
411 0 37 61 -0.1380 E94
|
|
|
412 0 37 62 0.0020 E94
|
|
|
413 0 37 63 0.0000 #C94
|
|
|
414 1 37 63 -0.0530 E94
|
|
|
415 0 37 64 0.0000 #C94
|
|
|
416 1 37 64 -0.0540 E94
|
|
|
417 1 37 67 0.0280 E94
|
|
|
418 0 37 69 -0.0895 C94
|
|
|
419 0 37 78 -0.0410 E94
|
|
|
420 0 37 81 -0.3870 E94
|
|
|
421 1 37 81 -0.3870 E94
|
|
|
422 0 38 38 0.0000 #C94
|
|
|
423 0 38 63 0.2570 E94
|
|
|
424 0 38 64 0.2560 E94
|
|
|
425 0 38 69 0.3380 E94
|
|
|
426 0 38 78 0.2690 E94
|
|
|
427 1 39 39 0.0000 #C94
|
|
|
428 0 39 40 -0.1600 E94
|
|
|
429 0 39 45 -0.1560 E94
|
|
|
430 0 39 63 -0.1516 C94
|
|
|
431 1 39 63 -0.0760 E94
|
|
|
432 0 39 64 -0.0770 E94
|
|
|
433 1 39 64 -0.0770 E94
|
|
|
434 0 39 65 -0.4180 C94
|
|
|
435 0 39 78 -0.0640 E94
|
|
|
436 0 40 40 0.0000 #C94
|
|
|
437 0 40 45 0.0040 E94
|
|
|
438 0 40 46 -0.1650 E94
|
|
|
439 0 40 54 -0.1600 E94
|
|
|
440 0 40 63 0.0840 E94
|
|
|
441 0 40 64 0.0830 E94
|
|
|
442 0 40 78 0.0960 E94
|
|
|
443 0 41 41 0.0000 #C94
|
|
|
444 0 41 55 -0.5280 E94
|
|
|
445 0 41 62 -0.1770 E94
|
|
|
446 0 41 72 -0.5000 #X94
|
|
|
447 0 41 80 -0.1960 E94
|
|
|
448 0 42 61 0.4920 E94
|
|
|
449 0 43 43 0.0000 #X94
|
|
|
450 0 43 45 0.0660 E94
|
|
|
451 0 43 64 0.1450 E94
|
|
|
452 0 44 63 0.0400 #C94
|
|
|
453 0 44 65 -0.2207 C94
|
|
|
454 0 44 78 0.0690 E94
|
|
|
455 0 44 80 0.0930 E94
|
|
|
456 0 45 63 0.0800 E94
|
|
|
457 0 45 64 0.0790 E94
|
|
|
458 0 45 78 0.0920 E94
|
|
|
459 0 47 53 0.3700 #X94
|
|
|
460 0 49 50 0.5673 C94
|
|
|
461 0 51 52 0.5000 #X94
|
|
|
462 0 55 57 0.3544 C94
|
|
|
463 0 55 62 0.3510 E94
|
|
|
464 0 55 64 0.2950 E94
|
|
|
465 0 55 80 0.3320 E94
|
|
|
466 0 56 57 0.4000 #C94
|
|
|
467 0 56 63 0.2580 E94
|
|
|
468 0 56 80 0.2700 E94
|
|
|
469 4 57 58 -0.4000 #C94
|
|
|
470 1 57 63 -0.0750 E94
|
|
|
471 1 57 64 -0.0760 E94
|
|
|
472 0 58 63 0.3080 E94
|
|
|
473 0 58 64 0.3070 E94
|
|
|
474 0 59 63 0.1400 #C94
|
|
|
475 0 59 65 -0.1209 C94
|
|
|
476 0 59 78 0.1690 E94
|
|
|
477 0 59 80 0.1930 E94
|
|
|
478 0 59 82 0.2380 E94
|
|
|
479 0 60 61 0.3700 #X94
|
|
|
480 0 62 63 -0.0550 E94
|
|
|
481 0 62 64 -0.0560 E94
|
|
|
482 0 63 63 0.0000 #C94
|
|
|
483 1 63 63 0.0000 #C94
|
|
|
484 0 63 64 0.0000 #C94
|
|
|
485 0 63 66 -0.3381 C94
|
|
|
486 0 63 72 -0.4000 E94
|
|
|
487 0 63 78 0.0120 E94
|
|
|
488 0 63 81 -0.3340 E94
|
|
|
489 0 64 64 0.0000 #C94
|
|
|
490 0 64 65 -0.2888 C94
|
|
|
491 0 64 66 -0.2272 C94
|
|
|
492 0 64 78 0.0130 E94
|
|
|
493 0 64 81 -0.3330 E94
|
|
|
494 0 64 82 0.0820 E94
|
|
|
495 0 65 66 0.0000 #C94
|
|
|
496 0 65 78 0.3070 E94
|
|
|
497 0 65 81 -0.0390 E94
|
|
|
498 0 65 82 0.3760 E94
|
|
|
499 0 66 66 0.0000 #C94
|
|
|
500 0 66 78 0.2990 E94
|
|
|
501 0 66 81 -0.0470 E94
|
|
|
502 0 71 75 -0.0958 X94
|
|
|
503 0 72 73 0.4500 #X94
|
|
|
504 0 76 76 0.0000 #X94
|
|
|
505 0 76 78 0.4000 #X94
|
|
|
506 0 78 78 0.0000 #C94
|
|
|
507 1 78 78 0.0000 #C94
|
|
|
508 0 78 79 -0.3030 E94
|
|
|
509 0 78 81 -0.3500 #C94
|
|
|
510 0 79 81 -0.0430 E94
|
|
|
511 0 80 81 -0.4000 #C94
|
|
|
512 $
|
