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6
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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 ANGLE 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 = theta0 from fit to X-ray data, ka from empirical rule
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9 * #E94 = theta0 and ka both from empirical rules
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10 *
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11 * types ka theta0 Comment/origin
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12 0 0 1 0 0.000 108.900 0:*-1-* MMFF94 DEF
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13 0 1 1 1 0.851 109.608 C94
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14 0 1 1 2 0.736 109.445 C94
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15 0 1 1 3 0.777 107.517 C94
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16 0 1 1 4 1.006 110.265 E94
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17 0 1 1 5 0.636 110.549 C94
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18 0 1 1 6 0.992 108.133 C94
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19 0 1 1 8 0.777 108.290 C94
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20 0 1 1 9 1.136 108.194 E94
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21 0 1 1 10 1.050 109.960 C94
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22 0 1 1 11 1.225 108.313 C94
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23 0 1 1 12 1.056 108.679 C94
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24 0 1 1 13 1.078 106.820 E94
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25 0 1 1 14 0.980 109.945 E94
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26 0 1 1 15 0.743 107.397 C94
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27 0 1 1 17 1.089 108.578 E94
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28 0 1 1 18 1.093 109.315 E94
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29 0 1 1 19 0.755 115.436 E94
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30 0 1 1 20 1.021 108.659 E94
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31 0 1 1 22 1.001 110.125 E94
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32 0 1 1 25 0.803 112.356 X94
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33 0 1 1 26 0.833 109.879 E94
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34 0 1 1 34 1.179 106.493 C94
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35 0 1 1 37 0.756 108.617 C94
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36 0 1 1 39 0.927 109.170 C94
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37 0 1 1 40 1.130 108.678 E94
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38 0 1 1 41 0.330 98.422 C94
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39 0 1 1 43 1.135 108.019 E94
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40 0 1 1 45 1.197 105.028 E94
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41 0 1 1 54 1.173 106.424 E94
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42 0 1 1 55 1.150 107.604 E94
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43 0 1 1 56 1.199 110.371 C94
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44 0 1 1 57 1.012 109.900 E94
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45 0 1 1 58 1.179 106.327 E94
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46 0 1 1 61 1.125 109.311 E94
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47 0 1 1 63 1.006 110.058 E94
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48 0 1 1 64 0.988 111.064 E94
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49 0 1 1 67 1.216 104.557 E94
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50 0 1 1 68 1.018 107.195 C94
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51 0 1 1 73 1.160 104.658 E94
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52 0 1 1 78 1.012 109.850 E94
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53 0 1 1 80 0.947 113.327 E94
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54 0 1 1 81 1.108 109.837 E94
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55 0 2 1 2 1.113 111.453 C94
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56 0 2 1 3 0.667 104.829 C94
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57 0 2 1 4 1.022 109.873 E94
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58 0 2 1 5 0.632 110.292 C94
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59 0 2 1 6 1.074 108.699 C94
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60 0 2 1 8 0.884 111.553 C94
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61 0 2 1 9 1.118 109.577 E94
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62 0 2 1 10 1.160 107.963 E94
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63 0 2 1 11 1.192 110.419 E94
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64 0 2 1 12 1.070 109.410 E94
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65 0 2 1 15 1.078 109.560 E94
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66 0 2 1 17 1.077 109.434 E94
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67 0 2 1 18 1.188 105.110 E94
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68 0 2 1 20 1.053 107.448 E94
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69 0 2 1 22 0.942 114.020 E94
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70 0 2 1 25 0.893 106.815 E94
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71 0 2 1 26 1.029 99.065 E94
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72 0 2 1 34 1.066 111.817 E94
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73 0 2 1 37 0.985 111.446 E94
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74 0 2 1 39 1.124 109.513 E94
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75 0 2 1 40 1.149 108.270 E94
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76 0 2 1 45 1.232 103.978 E94
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77 0 2 1 63 0.935 114.692 E94
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78 0 2 1 67 1.224 104.687 E94
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79 0 3 1 3 0.974 111.746 E94
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80 0 3 1 4 1.019 109.850 E94
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81 0 3 1 5 0.650 108.385 C94
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82 0 3 1 6 0.528 104.112 C94
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83 0 3 1 8 1.197 105.837 E94
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84 0 3 1 9 1.201 105.535 E94
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85 0 3 1 10 0.634 102.655 C94
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86 0 3 1 11 1.189 110.328 E94
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87 0 3 1 12 1.136 106.064 E94
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88 0 3 1 13 1.147 103.645 E94
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89 0 3 1 14 1.048 106.404 E94
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90 0 3 1 15 1.125 107.192 E94
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91 0 3 1 17 1.092 108.602 E94
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92 0 3 1 18 1.120 108.119 E94
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93 0 3 1 20 0.969 111.830 E94
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94 0 3 1 22 0.999 110.522 E94
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95 0 3 1 26 0.742 116.555 E94
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96 0 3 1 34 1.141 107.871 E94
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97 0 3 1 37 1.011 109.833 E94
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98 0 3 1 39 1.136 108.751 E94
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99 0 3 1 40 1.174 106.941 E94
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100 0 3 1 41 1.033 108.216 E94
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101 0 3 1 45 1.221 104.281 E94
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102 0 3 1 63 1.069 107.077 E94
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103 0 3 1 64 1.028 109.186 E94
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104 0 3 1 81 1.167 107.327 E94
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105 0 4 1 4 0.954 114.186 E94
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106 0 4 1 5 0.615 111.417 X94
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107 0 4 1 6 1.273 109.977 E94
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108 0 4 1 8 1.099 111.063 E94
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109 0 4 1 9 1.187 106.750 E94
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110 0 4 1 10 1.117 110.488 E94
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111 0 4 1 13 1.021 110.047 E94
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112 0 4 1 15 1.028 112.432 E94
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113 0 4 1 18 1.187 105.351 E94
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114 0 4 1 22 1.174 102.556 E94
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115 0 4 1 26 0.853 108.999 E94
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116 0 4 1 34 1.148 108.160 E94
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117 0 4 1 37 0.993 111.424 E94
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118 0 5 1 5 0.516 108.836 C94
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119 0 5 1 6 0.781 108.577 C94
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120 0 5 1 8 0.653 110.297 C94
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121 0 5 1 9 0.733 109.894 C94
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122 0 5 1 10 0.740 107.646 C94
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123 0 5 1 11 0.875 107.897 C94
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124 0 5 1 12 0.698 108.162 C94
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125 0 5 1 13 0.613 106.049 E94
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126 0 5 1 14 0.508 113.019 E94
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127 0 5 1 15 0.576 109.609 C94
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128 0 5 1 17 0.634 107.944 X94
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129 0 5 1 18 0.663 106.855 X94
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130 0 5 1 19 0.450 113.195 X94
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131 0 5 1 20 0.706 111.000 C94
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132 0 5 1 22 0.618 110.380 E94
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133 0 5 1 25 0.487 109.486 X94
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134 0 5 1 26 0.466 111.172 X94
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135 0 5 1 34 0.872 106.224 C94
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136 0 5 1 35 0.644 125.663 X94
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137 0 5 1 37 0.627 109.491 C94
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138 0 5 1 39 0.811 106.299 C94
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139 0 5 1 40 0.719 109.870 C94
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140 0 5 1 41 0.525 108.904 C94
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141 0 5 1 43 0.692 109.083 X94
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142 0 5 1 45 0.741 105.197 X94
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143 0 5 1 46 0.719 106.735 X94
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144 0 5 1 54 0.874 106.973 C94
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145 0 5 1 55 0.861 108.507 C94
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146 0 5 1 56 0.814 108.223 C94
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147 0 5 1 57 0.626 110.420 E94
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148 0 5 1 58 0.750 105.481 E94
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149 0 5 1 61 0.710 109.227 X94
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150 0 5 1 62 0.655 113.035 X94
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151 0 5 1 63 0.621 110.467 E94
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152 0 5 1 64 0.622 110.457 E94
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153 0 5 1 67 0.732 106.474 E94
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154 0 5 1 68 0.748 103.817 C94
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155 0 5 1 72 0.547 116.576 X94
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156 0 5 1 73 0.633 107.153 X94
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157 0 5 1 78 0.640 109.078 E94
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158 0 5 1 80 0.684 105.144 E94
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159 0 5 1 81 0.721 107.870 E94
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160 0 6 1 6 1.156 111.368 C94
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161 0 6 1 8 1.333 112.223 E94
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162 0 6 1 9 1.224 116.950 E94
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163 0 6 1 10 1.432 108.568 E94
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164 0 6 1 11 1.593 106.900 E94
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165 0 6 1 15 1.273 112.012 E94
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166 0 6 1 17 1.348 108.655 E94
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167 0 6 1 19 0.906 117.214 E94
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168 0 6 1 20 1.293 108.202 E94
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169 0 6 1 22 1.287 108.913 E94
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170 0 6 1 25 1.171 103.598 E94
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171 0 6 1 26 0.888 118.433 E94
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172 0 6 1 34 1.257 114.975 E94
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173 0 6 1 37 0.878 107.978 C94
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174 0 6 1 39 1.485 106.464 E94
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175 0 6 1 40 1.371 110.779 E94
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176 0 6 1 41 1.333 106.467 E94
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177 0 6 1 45 1.523 104.438 E94
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178 0 6 1 57 1.308 108.467 E94
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179 0 6 1 63 1.351 106.535 E94
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180 0 6 1 64 1.238 111.308 E94
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181 0 8 1 8 1.203 110.856 E94
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182 0 8 1 9 1.133 114.080 E94
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183 0 8 1 10 1.258 108.683 E94
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184 0 8 1 12 1.217 107.251 E94
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185 0 8 1 15 1.120 112.356 E94
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186 0 8 1 20 1.116 109.353 E94
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187 0 8 1 25 1.143 98.698 E94
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188 0 8 1 34 1.138 113.412 E94
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189 0 8 1 37 1.090 110.992 E94
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190 0 8 1 39 1.364 104.193 E94
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191 0 8 1 40 0.964 123.962 E94
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192 0 8 1 41 1.234 103.868 E94
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193 0 8 1 43 1.137 113.596 E94
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194 0 8 1 45 1.583 96.139 E94
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195 0 8 1 57 1.038 114.266 E94
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196 0 8 1 63 1.104 110.598 E94
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197 0 8 1 64 1.156 108.127 E94
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198 0 9 1 10 1.209 110.720 E94
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199 0 9 1 12 1.173 109.152 E94
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200 0 9 1 15 1.024 117.465 E94
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201 0 9 1 25 1.060 102.432 E94
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202 0 9 1 37 1.077 111.565 E94
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203 0 9 1 40 1.084 116.728 E94
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204 0 9 1 80 1.163 107.509 E94
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205 0 10 1 10 1.191 111.995 E94
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206 0 10 1 15 1.161 110.502 E94
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207 0 10 1 17 1.269 105.509 E94
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208 0 10 1 20 1.220 104.838 E94
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209 0 10 1 22 1.132 109.262 E94
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210 0 10 1 25 1.015 104.822 E94
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211 0 10 1 37 1.107 110.423 E94
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212 0 10 1 40 1.264 108.536 E94
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213 0 10 1 41 1.087 110.961 E94
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214 0 10 1 57 1.268 103.622 E94
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215 0 11 1 11 1.638 106.081 C94
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216 0 11 1 15 1.254 109.517 E94
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217 0 11 1 20 1.243 107.637 E94
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218 0 11 1 25 1.244 97.532 E94
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219 0 11 1 34 1.338 108.669 E94
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220 0 11 1 35 1.556 110.367 E94
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221 0 11 1 37 1.151 112.278 E94
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222 0 11 1 41 1.301 105.053 E94
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223 0 11 1 45 1.550 100.991 E94
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224 0 11 1 73 1.303 106.569 E94
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225 0 11 1 75 0.884 114.378 E94
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226 0 12 1 12 1.096 110.422 C94
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227 0 12 1 15 1.146 111.064 E94
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228 0 12 1 18 1.299 104.827 E94
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229 0 12 1 19 0.932 108.971 E94
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230 0 12 1 20 1.081 108.605 E94
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231 0 12 1 22 1.097 108.028 E94
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232 0 12 1 25 0.989 106.118 E94
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233 0 12 1 37 1.076 109.030 E94
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234 0 12 1 39 1.150 110.359 E94
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235 0 12 1 45 1.353 101.430 E94
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236 0 12 1 63 1.071 109.474 E94
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237 0 12 1 64 1.093 108.338 E94
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238 0 13 1 13 1.093 111.645 E94
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239 0 13 1 20 1.084 106.534 E94
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240 0 13 1 22 1.068 107.469 E94
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241 0 13 1 45 1.305 101.383 E94
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242 0 14 1 20 1.021 107.718 E94
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243 0 15 1 15 1.147 111.896 E94
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244 0 15 1 25 1.059 103.308 E94
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245 0 15 1 34 1.222 107.318 E94
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246 0 15 1 37 1.051 110.959 E94
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247 0 15 1 40 1.149 111.005 E94
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248 0 15 1 41 1.263 100.981 E94
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249 0 15 1 63 1.060 110.596 E94
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250 0 15 1 64 1.059 110.703 E94
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251 0 15 1 73 1.289 105.029 E94
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252 0 17 1 37 1.065 110.049 E94
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253 0 18 1 20 1.121 107.960 E94
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254 0 18 1 22 1.283 101.125 E94
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255 0 18 1 37 1.203 104.390 E94
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256 0 18 1 45 1.287 105.273 E94
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257 0 18 1 64 1.093 109.683 E94
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258 0 19 1 54 0.772 119.506 E94
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259 0 20 1 20 1.229 99.084 E94
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260 0 20 1 37 1.052 107.428 E94
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261 0 20 1 45 1.169 106.335 E94
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262 0 22 1 22 0.990 111.226 E94
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263 0 22 1 25 0.885 107.293 E94
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264 0 22 1 34 1.045 112.940 E94
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265 0 22 1 37 1.037 108.586 E94
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266 0 22 1 45 1.182 106.181 E94
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267 0 25 1 25 0.551 127.138 E94
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268 0 25 1 34 0.779 119.271 E94
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269 0 25 1 37 0.784 113.945 E94
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270 0 25 1 40 1.062 102.417 E94
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271 0 25 1 58 0.916 110.234 E94
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272 0 26 1 26 0.625 118.700 E94
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273 0 34 1 34 1.216 109.167 E94
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274 0 34 1 37 1.075 111.275 E94
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275 0 34 1 41 1.048 112.238 E94
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276 0 34 1 63 1.077 111.412 E94
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277 0 34 1 73 1.142 110.240 E94
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278 0 37 1 37 0.986 111.315 E94
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279 0 37 1 40 1.129 109.188 E94
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280 0 37 1 43 1.074 111.478 E94
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281 0 37 1 45 1.259 102.800 E94
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282 0 37 1 57 0.981 112.047 E94
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283 0 37 1 64 1.175 102.239 E94
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284 0 37 1 68 1.100 109.983 E94
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285 0 37 1 78 1.005 110.638 E94
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286 0 37 1 81 1.176 107.040 E94
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287 0 39 1 39 1.260 108.547 E94
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288 0 40 1 40 1.182 112.005 E94
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289 0 40 1 55 1.322 105.786 E94
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290 0 40 1 63 1.032 114.505 E94
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291 0 40 1 64 1.000 116.376 E94
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292 0 41 1 41 1.082 105.400 E94
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293 0 41 1 63 1.061 107.112 E94
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294 0 41 1 81 1.093 110.553 E94
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295 0 45 1 45 1.391 102.088 E94
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296 0 0 2 0 0.000 119.400 0:*-2-* MMFF94 DEF
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297 1 0 2 0 0.000 118.200 0:*-2-* MMFF94 DEF
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298 2 0 2 0 0.000 120.800 2::*-2-* MMFF94 DEF
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299 3 0 2 0 0.000 62.600 3::*-2-* MMFF94 DEF
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300 6 0 2 0 0.000 60.500 6:*-2-* MMFF94 DEF
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301 0 1 2 1 0.752 118.043 C94
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302 0 1 2 2 0.672 122.141 C94
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303 1 1 2 2 0.684 116.929 C94
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304 1 1 2 3 0.698 116.104 C94
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305 0 1 2 4 0.828 125.045 E94
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306 1 1 2 4 0.846 121.613 E94
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307 0 1 2 5 0.446 120.108 C94
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308 0 1 2 6 1.160 115.518 E94
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309 0 1 2 10 1.015 116.707 E94
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310 0 1 2 12 0.983 115.343 E94
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311 0 1 2 13 0.964 115.395 E94
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312 0 1 2 15 0.939 119.465 E94
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313 0 1 2 17 0.883 121.868 E94
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314 0 1 2 18 0.961 117.918 E94
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315 0 1 2 20 0.880 118.310 E94
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316 0 1 2 22 0.873 119.114 E94
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317 0 1 2 30 0.826 124.605 E94
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318 1 1 2 37 0.721 116.064 C94
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319 0 1 2 40 0.982 118.515 E94
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320 0 1 2 45 1.121 109.921 E94
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321 0 1 2 56 1.006 117.192 E94
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322 1 1 2 63 0.768 127.945 E94
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323 1 1 2 64 0.966 113.884 E94
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324 1 1 2 67 1.115 110.185 E94
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325 1 2 2 2 0.747 121.550 C94
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326 2 2 2 2 0.796 126.284 E94
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327 6 2 2 2 0.173 60.549 E94
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328 1 2 2 3 0.545 111.297 C94
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329 2 2 2 3 0.893 118.456 E94
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330 5 2 2 3 0.184 59.145 E94
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331 1 2 2 4 0.902 121.053 E94
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332 2 2 2 4 0.889 119.794 E94
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333 0 2 2 5 0.535 121.004 C94
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334 1 2 2 5 0.463 118.442 C94
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335 0 2 2 6 1.117 121.267 C94
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336 1 2 2 6 1.204 114.538 E94
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337 1 2 2 9 0.960 123.536 E94
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338 2 2 2 9 1.045 116.273 E94
|
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339 0 2 2 10 1.003 120.828 E94
|
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340 1 2 2 10 1.026 117.324 E94
|
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341 0 2 2 11 1.089 119.100 X94
|
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342 1 2 2 11 1.090 116.828 E94
|
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343 0 2 2 12 0.931 120.132 X94
|
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344 1 2 2 12 0.957 117.526 E94
|
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345 0 2 2 13 0.867 122.717 E94
|
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346 0 2 2 14 0.818 122.584 E94
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347 1 2 2 14 0.819 122.344 E94
|
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348 0 2 2 15 0.931 121.553 E94
|
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349 1 2 2 15 0.949 119.466 E94
|
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350 0 2 2 17 0.977 117.167 E94
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351 0 2 2 18 1.044 114.561 E94
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352 0 2 2 19 0.668 124.721 E94
|
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353 0 2 2 20 0.931 117.784 E94
|
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354 0 2 2 22 0.809 126.820 E94
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355 3 2 2 22 0.149 66.165 E94
|
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356 0 2 2 25 0.700 123.830 E94
|
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357 0 2 2 34 1.066 116.151 E94
|
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358 0 2 2 35 0.911 137.103 X94
|
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359 1 2 2 37 0.598 117.508 C94
|
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360 2 2 2 37 0.817 124.229 E94
|
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361 1 2 2 39 0.976 122.360 E94
|
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362 0 2 2 40 0.773 126.830 C94
|
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363 1 2 2 40 0.976 120.132 E94
|
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364 0 2 2 41 0.432 110.442 C94
|
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365 0 2 2 43 1.144 111.808 E94
|
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366 0 2 2 45 1.194 109.231 X94
|
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367 1 2 2 45 1.062 113.984 E94
|
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368 0 2 2 46 1.005 121.534 E94
|
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369 0 2 2 55 0.995 121.154 E94
|
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370 0 2 2 56 1.234 108.879 E94
|
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371 0 2 2 62 0.808 135.269 X94
|
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372 1 2 2 63 0.948 118.277 E94
|
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373 1 2 2 64 0.866 123.528 E94
|
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374 2 2 2 64 0.859 121.998 E94
|
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375 1 2 2 67 1.132 112.136 E94
|
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376 0 2 2 72 0.770 134.269 X94
|
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377 1 2 2 81 1.078 116.541 E94
|
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378 2 3 2 3 0.853 120.370 E94
|
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379 2 3 2 4 0.878 119.739 E94
|
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380 1 3 2 5 0.487 117.291 C94
|
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381 1 3 2 6 1.142 116.738 E94
|
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382 2 3 2 9 1.005 117.648 E94
|
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383 1 3 2 10 1.039 115.698 E94
|
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384 1 3 2 11 1.150 112.876 E94
|
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385 1 3 2 12 0.997 114.732 E94
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386 1 3 2 13 0.946 116.643 E94
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387 1 3 2 14 0.891 117.111 E94
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388 1 3 2 15 1.023 114.635 E94
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389 1 3 2 20 0.870 119.265 E94
|
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390 1 3 2 22 0.816 123.510 E94
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391 1 3 2 30 1.025 112.209 E94
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392 1 3 2 34 1.099 111.723 E94
|
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393 1 3 2 35 1.141 118.767 E94
|
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394 2 3 2 37 0.868 119.758 E94
|
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395 1 3 2 40 1.024 116.408 E94
|
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396 1 3 2 41 0.855 119.505 E94
|
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397 1 3 2 43 1.046 114.257 E94
|
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398 1 3 2 45 1.077 112.401 E94
|
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399 1 3 2 46 1.066 114.841 E94
|
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400 2 4 2 4 0.832 124.158 E94
|
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401 0 4 2 5 0.573 121.000 #E94
|
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402 1 4 2 5 0.545 120.000 #E94
|
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403 2 4 2 9 0.973 120.845 E94
|
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404 1 4 2 15 0.906 122.447 E94
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405 1 4 2 18 0.947 119.537 E94
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406 1 4 2 30 0.819 126.938 E94
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407 2 4 2 37 0.864 121.093 E94
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408 1 4 2 40 1.083 114.355 E94
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409 1 4 2 45 1.158 109.426 E94
|
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410 2 4 2 63 0.860 122.442 E94
|
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411 0 5 2 5 0.365 119.523 C94
|
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412 0 5 2 6 0.589 108.757 C94
|
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413 1 5 2 9 0.643 117.000 #E94
|
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414 0 5 2 10 0.667 114.859 E94
|
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415 0 5 2 11 0.795 108.186 X94
|
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416 0 5 2 12 0.622 110.650 X94
|
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417 0 5 2 13 0.566 113.513 E94
|
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418 0 5 2 15 0.546 119.562 E94
|
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419 0 5 2 17 0.492 124.000 #E94
|
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420 0 5 2 18 0.548 119.053 E94
|
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421 0 5 2 22 0.534 120.000 #E94
|
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422 0 5 2 25 0.395 124.000 #E94
|
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423 0 5 2 30 0.572 120.000 #E94
|
|
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424 0 5 2 35 0.682 124.164 X94
|
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425 1 5 2 37 0.491 117.423 C94
|
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426 1 5 2 39 0.655 115.724 E94
|
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427 0 5 2 40 0.568 112.322 C94
|
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428 0 5 2 41 0.294 123.706 C94
|
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|
429 0 5 2 45 0.728 107.774 X94
|
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|
430 0 5 2 55 0.651 116.000 #E94
|
|
|
431 0 5 2 62 0.568 125.344 X94
|
|
|
432 1 5 2 63 0.550 120.000 #E94
|
|
|
433 1 5 2 64 0.546 120.000 #E94
|
|
|
434 0 5 2 72 0.531 122.009 X94
|
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435 1 5 2 81 0.665 115.000 #E94
|
|
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436 1 6 2 9 1.214 120.520 E94
|
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437 0 6 2 10 1.311 115.921 E94
|
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438 0 6 2 22 1.080 120.560 E94
|
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439 0 6 2 35 1.172 132.391 E94
|
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440 1 6 2 37 1.198 114.441 E94
|
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441 0 6 2 40 1.239 119.073 E94
|
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442 0 6 2 45 1.637 102.438 E94
|
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443 1 9 2 10 1.098 119.802 E94
|
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444 1 9 2 15 0.915 127.574 E94
|
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445 2 9 2 37 0.981 119.536 E94
|
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446 1 9 2 40 0.922 130.521 E94
|
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447 0 10 2 12 1.144 112.723 E94
|
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448 0 10 2 15 1.078 117.519 E94
|
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449 0 10 2 25 1.144 100.818 E94
|
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450 1 10 2 37 1.021 117.139 E94
|
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451 0 10 2 40 0.988 126.034 E94
|
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452 0 10 2 41 0.951 120.000 E94
|
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453 0 12 2 12 1.012 119.105 E94
|
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454 0 12 2 17 1.110 114.206 E94
|
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455 0 12 2 18 1.201 110.553 E94
|
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456 0 12 2 19 0.704 126.646 E94
|
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457 0 12 2 20 0.903 120.563 E94
|
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458 0 12 2 30 0.892 122.753 E94
|
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459 1 12 2 37 0.976 116.136 E94
|
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460 0 12 2 45 1.076 115.543 E94
|
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461 0 13 2 18 1.132 113.616 E94
|
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462 0 15 2 15 0.996 123.027 E94
|
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463 0 15 2 35 0.950 133.654 E94
|
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464 1 15 2 37 1.007 115.757 E94
|
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465 0 15 2 40 0.895 128.924 E94
|
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466 0 17 2 17 1.051 117.955 E94
|
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467 1 18 2 37 1.183 106.608 E94
|
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468 0 22 2 22 0.841 122.108 E94
|
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469 3 22 2 22 0.180 58.963 E94
|
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470 1 22 2 37 0.806 124.693 E94
|
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471 1 30 2 37 0.849 123.816 E94
|
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472 1 35 2 37 0.991 128.032 E94
|
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473 0 40 2 40 0.949 128.436 E94
|
|
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474 0 40 2 56 1.072 120.987 E94
|
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|
475 1 40 2 63 0.922 124.268 E94
|
|
|
476 1 40 2 64 0.955 121.881 E94
|
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|
477 0 40 2 72 0.820 135.317 E94
|
|
|
478 0 45 2 45 1.284 108.095 E94
|
|
|
479 2 64 2 64 0.888 120.342 E94
|
|
|
480 0 0 3 0 0.000 117.300 0:*-3-* MMFF94 DEF
|
|
|
481 1 0 3 0 0.000 115.800 1:*-3-* MMFF94 DEF
|
|
|
482 4 0 3 0 0.000 90.800 4:*-3-* MMFF94 DEF
|
|
|
483 7 0 3 0 0.000 91.100 7:*-3-* MMFF94 DEF
|
|
|
484 8 0 3 0 0.000 88.900 7:*-3-* MMFF94 DEF
|
|
|
485 0 1 3 1 1.151 118.016 C94
|
|
|
486 1 1 3 2 1.106 116.853 C94
|
|
|
487 1 1 3 3 1.214 114.612 C94
|
|
|
488 0 1 3 5 0.808 117.280 C94
|
|
|
489 0 1 3 6 1.043 109.716 C94
|
|
|
490 0 1 3 7 0.938 124.410 C94
|
|
|
491 0 1 3 9 0.978 119.788 E94
|
|
|
492 1 1 3 9 1.038 115.132 E94
|
|
|
493 0 1 3 10 0.984 112.735 C94
|
|
|
494 0 1 3 12 1.007 113.972 E94
|
|
|
495 0 1 3 15 1.024 113.612 E94
|
|
|
496 0 1 3 16 0.949 119.986 E94
|
|
|
497 0 1 3 18 0.732 134.097 E94
|
|
|
498 0 1 3 20 0.830 120.312 E94
|
|
|
499 0 1 3 22 0.928 115.001 E94
|
|
|
500 0 1 3 35 1.058 122.808 E94
|
|
|
501 1 1 3 37 1.051 115.191 C94
|
|
|
502 1 1 3 39 1.178 107.895 E94
|
|
|
503 0 1 3 40 0.979 118.457 E94
|
|
|
504 0 1 3 41 0.897 116.681 E94
|
|
|
505 0 1 3 43 1.046 113.731 X94
|
|
|
506 0 1 3 45 1.132 109.019 E94
|
|
|
507 0 1 3 51 1.160 116.573 X94
|
|
|
508 0 1 3 53 1.052 115.065 X94
|
|
|
509 0 1 3 54 1.135 111.322 E94
|
|
|
510 1 1 3 58 1.162 108.129 E94
|
|
|
511 0 1 3 62 1.119 111.523 E94
|
|
|
512 1 1 3 63 0.909 117.001 E94
|
|
|
513 1 1 3 64 0.887 118.253 E94
|
|
|
514 0 1 3 67 1.142 110.666 E94
|
|
|
515 0 1 3 74 1.010 116.851 X94
|
|
|
516 0 1 3 75 0.646 128.037 X94
|
|
|
517 2 2 3 2 0.976 112.562 E94
|
|
|
518 6 2 3 2 0.157 62.792 E94
|
|
|
519 2 2 3 3 0.957 113.239 E94
|
|
|
520 1 2 3 5 0.901 115.350 C94
|
|
|
521 1 2 3 6 0.932 106.510 C94
|
|
|
522 1 2 3 7 0.936 122.623 C94
|
|
|
523 1 2 3 9 0.831 122.253 C94
|
|
|
524 2 2 3 9 1.120 111.408 E94
|
|
|
525 1 2 3 10 1.042 111.721 C94
|
|
|
526 1 2 3 12 0.901 120.769 E94
|
|
|
527 1 2 3 15 1.057 112.105 E94
|
|
|
528 1 2 3 16 0.881 124.850 E94
|
|
|
529 1 2 3 22 0.969 113.027 E94
|
|
|
530 1 2 3 25 0.853 109.794 E94
|
|
|
531 2 2 3 37 0.973 112.935 E94
|
|
|
532 2 2 3 39 1.197 107.592 E94
|
|
|
533 1 2 3 40 0.910 123.437 E94
|
|
|
534 1 2 3 43 1.105 111.169 E94
|
|
|
535 1 2 3 53 1.082 114.032 E94
|
|
|
536 1 2 3 54 1.012 118.588 E94
|
|
|
537 1 2 3 55 1.186 107.278 E94
|
|
|
538 1 2 3 56 1.151 108.909 E94
|
|
|
539 2 2 3 63 0.918 116.947 E94
|
|
|
540 2 2 3 64 1.033 110.084 E94
|
|
|
541 1 2 3 67 1.022 117.597 E94
|
|
|
542 2 3 3 3 0.822 121.775 E94
|
|
|
543 8 3 3 3 1.280 89.965 E94
|
|
|
544 1 3 3 5 0.943 113.762 C94
|
|
|
545 1 3 3 6 0.935 103.030 C94
|
|
|
546 1 3 3 7 0.919 117.024 C94
|
|
|
547 1 3 3 9 1.050 115.704 E94
|
|
|
548 1 3 3 10 1.129 110.421 E94
|
|
|
549 1 3 3 12 1.053 111.492 E94
|
|
|
550 1 3 3 15 1.390 97.562 E94
|
|
|
551 1 3 3 16 1.092 111.888 E94
|
|
|
552 1 3 3 20 0.977 110.910 E94
|
|
|
553 1 3 3 22 1.010 110.295 E94
|
|
|
554 8 3 3 30 1.353 87.789 E94
|
|
|
555 2 3 3 37 0.932 114.949 E94
|
|
|
556 2 3 3 39 1.237 105.384 E94
|
|
|
557 1 3 3 40 1.003 117.124 E94
|
|
|
558 1 3 3 41 0.790 124.361 E94
|
|
|
559 1 3 3 45 0.919 121.023 E94
|
|
|
560 1 3 3 53 1.170 109.169 E94
|
|
|
561 2 3 3 63 0.981 112.685 E94
|
|
|
562 2 3 3 64 0.880 118.840 E94
|
|
|
563 1 3 3 67 1.119 111.860 E94
|
|
|
564 1 4 3 6 1.269 111.750 E94
|
|
|
565 1 4 3 7 1.126 120.852 E94
|
|
|
566 1 4 3 9 1.192 109.833 E94
|
|
|
567 2 4 3 37 0.964 114.081 E94
|
|
|
568 0 5 3 5 0.594 116.699 C94
|
|
|
569 0 5 3 6 0.819 108.253 C94
|
|
|
570 0 5 3 7 0.670 123.439 C94
|
|
|
571 0 5 3 9 0.623 119.491 C94
|
|
|
572 1 5 3 9 0.638 117.168 E94
|
|
|
573 0 5 3 10 0.874 111.761 C94
|
|
|
574 0 5 3 16 0.522 124.405 E94
|
|
|
575 1 5 3 37 0.564 116.400 E94
|
|
|
576 0 5 3 40 0.959 111.684 C94
|
|
|
577 0 5 3 53 0.644 118.000 #E94
|
|
|
578 0 5 3 54 0.816 115.471 C94
|
|
|
579 1 5 3 63 0.559 118.000 #E94
|
|
|
580 1 5 3 64 0.566 117.000 #E94
|
|
|
581 0 5 3 67 0.700 113.698 E94
|
|
|
582 0 6 3 6 1.678 109.094 E94
|
|
|
583 0 6 3 7 1.155 124.425 C94
|
|
|
584 0 6 3 9 1.275 119.478 E94
|
|
|
585 1 6 3 9 1.416 111.868 E94
|
|
|
586 0 6 3 10 1.405 112.187 E94
|
|
|
587 0 6 3 16 1.269 116.317 E94
|
|
|
588 0 6 3 20 1.182 113.581 E94
|
|
|
589 4 6 3 20 1.495 93.130 E94
|
|
|
590 0 6 3 22 1.276 110.826 E94
|
|
|
591 7 6 3 30 1.530 93.191 E94
|
|
|
592 1 6 3 37 0.808 102.881 C94
|
|
|
593 1 6 3 39 1.611 104.655 E94
|
|
|
594 0 6 3 40 1.371 113.565 E94
|
|
|
595 0 6 3 41 1.477 102.658 E94
|
|
|
596 0 6 3 43 1.330 114.183 E94
|
|
|
597 0 6 3 48 1.315 115.328 E94
|
|
|
598 0 6 3 51 1.409 120.427 E94
|
|
|
599 0 6 3 54 1.495 110.510 E94
|
|
|
600 0 6 3 62 1.421 112.542 E94
|
|
|
601 1 6 3 63 1.339 109.082 E94
|
|
|
602 1 6 3 64 1.267 111.993 E94
|
|
|
603 1 6 3 80 1.256 113.698 E94
|
|
|
604 1 7 3 9 1.147 127.084 E94
|
|
|
605 0 7 3 10 0.907 127.152 C94
|
|
|
606 0 7 3 12 0.984 130.049 E94
|
|
|
607 0 7 3 15 1.101 123.313 E94
|
|
|
608 0 7 3 20 0.713 129.492 C94
|
|
|
609 0 7 3 22 1.093 121.851 E94
|
|
|
610 1 7 3 30 0.972 129.010 E94
|
|
|
611 1 7 3 37 0.734 119.968 C94
|
|
|
612 1 7 3 39 1.352 116.727 E94
|
|
|
613 0 7 3 41 1.281 112.087 E94
|
|
|
614 0 7 3 43 1.163 124.549 X94
|
|
|
615 0 7 3 48 1.114 127.879 E94
|
|
|
616 1 7 3 54 1.288 114.184 E94
|
|
|
617 0 7 3 55 1.258 120.056 E94
|
|
|
618 0 7 3 56 1.175 123.854 E94
|
|
|
619 1 7 3 58 1.323 117.081 E94
|
|
|
620 0 7 3 62 1.129 129.349 E94
|
|
|
621 1 7 3 63 1.036 126.456 E94
|
|
|
622 1 7 3 64 1.071 124.133 E94
|
|
|
623 1 7 3 78 0.955 132.047 E94
|
|
|
624 1 9 3 9 1.119 120.094 E94
|
|
|
625 2 9 3 9 1.021 124.131 E94
|
|
|
626 0 9 3 10 1.105 120.697 E94
|
|
|
627 1 9 3 10 1.154 116.608 E94
|
|
|
628 0 9 3 12 1.056 118.046 E94
|
|
|
629 0 9 3 15 1.036 119.679 E94
|
|
|
630 1 9 3 15 1.042 118.787 E94
|
|
|
631 1 9 3 16 0.936 127.665 E94
|
|
|
632 0 9 3 17 1.035 117.902 E94
|
|
|
633 0 9 3 18 1.121 114.698 E94
|
|
|
634 0 9 3 20 0.951 120.437 E94
|
|
|
635 0 9 3 22 1.040 116.861 E94
|
|
|
636 0 9 3 25 0.955 109.442 E94
|
|
|
637 0 9 3 35 1.054 134.470 E94
|
|
|
638 1 9 3 37 0.997 119.569 E94
|
|
|
639 2 9 3 37 1.060 114.740 E94
|
|
|
640 0 9 3 40 0.844 128.078 C94
|
|
|
641 1 9 3 40 1.018 124.152 E94
|
|
|
642 0 9 3 41 1.114 112.513 E94
|
|
|
643 0 9 3 45 1.497 102.140 E94
|
|
|
644 2 9 3 54 1.244 108.056 E94
|
|
|
645 1 9 3 57 1.038 118.096 E94
|
|
|
646 1 9 3 63 1.004 120.054 E94
|
|
|
647 1 9 3 64 1.053 117.060 E94
|
|
|
648 1 9 3 80 0.959 124.150 E94
|
|
|
649 0 10 3 10 1.612 114.923 C94
|
|
|
650 0 10 3 15 1.167 112.206 E94
|
|
|
651 0 10 3 16 1.005 123.150 E94
|
|
|
652 0 10 3 18 1.299 106.052 E94
|
|
|
653 0 10 3 20 1.019 115.213 E94
|
|
|
654 4 10 3 20 1.338 92.724 E94
|
|
|
655 0 10 3 22 1.076 113.651 E94
|
|
|
656 7 10 3 30 1.438 90.508 E94
|
|
|
657 0 10 3 35 1.223 122.649 E94
|
|
|
658 1 10 3 37 1.101 112.495 E94
|
|
|
659 1 10 3 39 1.434 104.419 E94
|
|
|
660 0 10 3 40 1.093 119.697 E94
|
|
|
661 0 10 3 43 1.144 115.929 E94
|
|
|
662 0 10 3 51 1.375 114.685 E94
|
|
|
663 0 10 3 55 1.286 109.590 E94
|
|
|
664 0 10 3 56 1.200 113.168 E94
|
|
|
665 1 10 3 63 1.075 114.623 E94
|
|
|
666 1 10 3 64 1.098 113.233 E94
|
|
|
667 1 10 3 78 1.182 109.543 E94
|
|
|
668 0 11 3 40 1.296 113.244 E94
|
|
|
669 0 11 3 75 0.850 120.964 E94
|
|
|
670 0 12 3 40 1.095 115.284 E94
|
|
|
671 1 12 3 63 0.965 117.217 E94
|
|
|
672 0 12 3 74 1.110 116.502 E94
|
|
|
673 0 15 3 15 1.109 115.620 E94
|
|
|
674 0 15 3 16 0.981 124.329 E94
|
|
|
675 0 15 3 17 1.191 110.607 E94
|
|
|
676 0 15 3 18 1.061 118.034 E94
|
|
|
677 4 15 3 20 1.345 91.041 E94
|
|
|
678 1 15 3 30 1.026 113.753 E94
|
|
|
679 1 15 3 37 1.037 113.305 E94
|
|
|
680 0 15 3 40 1.066 117.388 E94
|
|
|
681 1 15 3 57 0.896 122.260 E94
|
|
|
682 0 15 3 67 1.407 102.583 E94
|
|
|
683 0 15 3 74 1.076 119.117 E94
|
|
|
684 1 16 3 30 0.991 117.695 E94
|
|
|
685 0 16 3 35 1.030 130.230 E94
|
|
|
686 1 16 3 37 0.934 121.415 E94
|
|
|
687 1 16 3 39 1.004 123.196 E94
|
|
|
688 0 16 3 62 0.963 126.347 E94
|
|
|
689 1 16 3 63 1.006 117.454 E94
|
|
|
690 1 16 3 64 1.064 114.110 E94
|
|
|
691 0 17 3 17 0.939 123.528 E94
|
|
|
692 1 18 3 37 0.948 118.188 E94
|
|
|
693 4 20 3 20 1.495 94.800 C94
|
|
|
694 4 20 3 22 1.286 89.459 E94
|
|
|
695 7 20 3 37 1.282 89.733 E94
|
|
|
696 4 20 3 43 1.384 90.526 E94
|
|
|
697 0 22 3 22 0.932 115.334 E94
|
|
|
698 4 22 3 22 1.496 83.915 E94
|
|
|
699 1 22 3 37 0.940 114.995 E94
|
|
|
700 1 25 3 37 0.677 123.404 E94
|
|
|
701 0 25 3 67 0.661 131.520 E94
|
|
|
702 2 37 3 37 0.933 115.566 E94
|
|
|
703 1 37 3 40 0.987 118.790 E94
|
|
|
704 1 37 3 41 0.864 119.565 E94
|
|
|
705 1 37 3 43 1.125 110.383 X94
|
|
|
706 1 37 3 45 1.120 110.268 E94
|
|
|
707 1 37 3 54 1.033 117.645 E94
|
|
|
708 1 37 3 62 1.085 114.132 E94
|
|
|
709 2 37 3 63 0.934 116.163 E94
|
|
|
710 2 37 3 64 0.955 114.701 E94
|
|
|
711 1 37 3 67 1.084 114.460 E94
|
|
|
712 2 39 3 39 1.231 112.582 E94
|
|
|
713 0 40 3 40 1.146 117.002 C94
|
|
|
714 1 40 3 63 0.888 126.089 E94
|
|
|
715 1 40 3 64 1.145 110.889 E94
|
|
|
716 0 40 3 75 0.790 122.163 E94
|
|
|
717 0 45 3 53 1.382 105.849 E94
|
|
|
718 1 55 3 64 1.267 104.747 E94
|
|
|
719 2 64 3 64 0.989 113.280 E94
|
|
|
720 0 0 4 0 0.000 180.000 0:*-4-* MMFF94 DEF
|
|
|
721 1 0 4 0 0.000 180.000 1:*-4-* MMFF94 DEF
|
|
|
722 0 1 4 4 0.423 180.000 E94
|
|
|
723 0 1 4 42 0.463 180.000 E94
|
|
|
724 0 2 4 2 0.442 180.000 E94
|
|
|
725 1 2 4 4 0.432 180.000 E94
|
|
|
726 0 2 4 30 0.444 180.000 E94
|
|
|
727 1 2 4 42 0.474 180.000 E94
|
|
|
728 1 3 4 4 0.427 180.000 E94
|
|
|
729 1 3 4 42 0.469 180.000 E94
|
|
|
730 0 4 4 5 0.281 180.000 E94
|
|
|
731 0 4 4 6 0.551 180.000 E94
|
|
|
732 0 4 4 10 0.486 180.000 E94
|
|
|
733 1 4 4 37 0.430 180.000 E94
|
|
|
734 0 7 4 9 0.648 180.000 E94
|
|
|
735 1 9 4 42 0.537 180.000 E94
|
|
|
736 0 15 4 42 0.487 180.000 E94
|
|
|
737 0 20 4 42 0.469 180.000 E94
|
|
|
738 0 22 4 42 0.472 180.000 E94
|
|
|
739 1 37 4 42 0.472 180.000 E94
|
|
|
740 0 42 4 43 0.541 180.000 E94
|
|
|
741 1 42 4 63 0.474 180.000 E94
|
|
|
742 1 42 4 64 0.473 180.000 E94
|
|
|
743 0 0 6 0 0.000 110.400 0:*-6-* MMFF94 DEF
|
|
|
744 3 0 6 0 0.000 57.900 3::*-6-* MMFF94 DEF
|
|
|
745 4 0 6 0 0.000 90.200 4:*-6-* MMFF94 DEF
|
|
|
746 0 1 6 1 1.197 106.926 C94
|
|
|
747 0 1 6 2 0.967 103.614 C94
|
|
|
748 0 1 6 3 0.923 108.055 C94
|
|
|
749 0 1 6 6 1.884 103.905 E94
|
|
|
750 0 1 6 8 1.629 105.422 E94
|
|
|
751 0 1 6 9 1.628 106.496 E94
|
|
|
752 0 1 6 10 1.656 105.317 E94
|
|
|
753 0 1 6 15 1.480 111.230 E94
|
|
|
754 0 1 6 17 1.493 111.951 E94
|
|
|
755 0 1 6 18 1.370 116.346 E94
|
|
|
756 0 1 6 19 1.093 114.943 E94
|
|
|
757 0 1 6 20 1.316 112.833 E94
|
|
|
758 0 1 6 21 0.793 106.503 C94
|
|
|
759 0 1 6 22 1.391 109.759 E94
|
|
|
760 0 1 6 25 1.095 115.581 X94
|
|
|
761 0 1 6 26 1.170 112.081 E94
|
|
|
762 0 1 6 37 1.075 102.846 C94
|
|
|
763 0 1 6 40 1.719 103.733 E94
|
|
|
764 0 1 6 41 1.454 109.046 E94
|
|
|
765 0 1 6 43 1.642 105.462 E94
|
|
|
766 0 1 6 45 1.642 105.875 X94
|
|
|
767 0 1 6 63 1.449 109.545 E94
|
|
|
768 0 1 6 64 1.512 106.848 E94
|
|
|
769 0 2 6 2 1.354 113.339 E94
|
|
|
770 0 2 6 3 0.671 98.438 C94
|
|
|
771 0 2 6 18 1.365 117.169 E94
|
|
|
772 0 2 6 25 1.025 120.078 E94
|
|
|
773 0 2 6 29 0.816 105.727 C94
|
|
|
774 0 2 6 37 1.418 110.694 E94
|
|
|
775 0 2 6 57 1.341 114.785 E94
|
|
|
776 0 3 6 3 1.455 110.067 E94
|
|
|
777 0 3 6 4 1.409 112.404 E94
|
|
|
778 0 3 6 8 1.648 105.872 E94
|
|
|
779 0 3 6 10 1.596 108.437 E94
|
|
|
780 0 3 6 18 1.274 121.468 E94
|
|
|
781 0 3 6 19 1.019 119.840 E94
|
|
|
782 0 3 6 20 1.379 111.381 E94
|
|
|
783 4 3 6 20 1.748 91.216 E94
|
|
|
784 0 3 6 22 1.328 113.491 E94
|
|
|
785 0 3 6 24 0.583 111.948 C94
|
|
|
786 0 3 6 25 1.006 121.410 E94
|
|
|
787 0 3 6 29 0.876 111.417 E94
|
|
|
788 0 3 6 37 0.614 95.300 C94
|
|
|
789 0 3 6 64 1.424 111.483 E94
|
|
|
790 0 4 6 18 1.423 115.233 E94
|
|
|
791 0 6 6 21 1.362 95.697 E94
|
|
|
792 0 8 6 21 0.832 99.409 C94
|
|
|
793 0 9 6 21 1.115 101.592 E94
|
|
|
794 0 10 6 21 0.923 99.688 C94
|
|
|
795 0 18 6 18 1.334 125.242 E94
|
|
|
796 0 18 6 33 0.812 115.364 X94
|
|
|
797 0 18 6 37 1.429 114.473 E94
|
|
|
798 0 18 6 39 1.558 114.152 E94
|
|
|
799 0 18 6 43 1.710 108.479 E94
|
|
|
800 0 19 6 19 0.642 141.096 E94
|
|
|
801 0 19 6 21 0.597 118.204 X94
|
|
|
802 0 19 6 37 0.941 124.421 E94
|
|
|
803 4 20 6 20 1.339 89.100 C94
|
|
|
804 0 20 6 21 0.944 104.587 E94
|
|
|
805 0 20 6 37 1.394 110.394 E94
|
|
|
806 0 21 6 40 1.124 101.417 E94
|
|
|
807 0 21 6 43 1.058 103.253 E94
|
|
|
808 0 21 6 54 1.175 100.000 #E94
|
|
|
809 0 21 6 55 1.139 101.000 #E94
|
|
|
810 3 22 6 22 0.242 58.680 E94
|
|
|
811 3 22 6 43 0.279 57.087 E94
|
|
|
812 0 24 6 25 0.607 118.533 X94
|
|
|
813 0 25 6 25 0.777 129.375 E94
|
|
|
814 0 25 6 37 1.099 115.923 E94
|
|
|
815 0 26 6 37 1.090 116.692 E94
|
|
|
816 0 29 6 30 0.986 108.000 #E94
|
|
|
817 0 29 6 37 0.726 105.409 C94
|
|
|
818 0 29 6 64 0.923 108.922 E94
|
|
|
819 0 37 6 37 1.462 108.967 E94
|
|
|
820 0 37 6 58 1.607 108.274 E94
|
|
|
821 0 0 8 0 0.000 110.400 0:*-8-* MMFF94 DEF
|
|
|
822 3 0 8 0 0.000 58.500 3::*-8-* MMFF94 DEF
|
|
|
823 4 0 8 0 0.000 95.000 4:*-8-* MMFF94 DEF
|
|
|
824 0 1 8 1 1.090 107.018 C94
|
|
|
825 0 1 8 6 1.297 102.829 C94
|
|
|
826 0 1 8 8 1.347 105.708 E94
|
|
|
827 0 1 8 9 1.182 114.240 E94
|
|
|
828 0 1 8 10 1.307 108.079 E94
|
|
|
829 0 1 8 15 1.085 118.283 E94
|
|
|
830 0 1 8 17 1.096 117.478 E94
|
|
|
831 0 1 8 19 0.779 122.759 E94
|
|
|
832 0 1 8 20 1.221 105.873 E94
|
|
|
833 0 1 8 22 1.147 109.200 E94
|
|
|
834 0 1 8 23 0.763 109.062 C94
|
|
|
835 0 1 8 25 0.865 117.482 E94
|
|
|
836 0 1 8 26 0.926 112.630 E94
|
|
|
837 0 1 8 40 1.363 105.609 E94
|
|
|
838 0 1 8 45 1.266 110.149 E94
|
|
|
839 0 1 8 46 1.265 111.092 E94
|
|
|
840 0 6 8 6 1.776 107.296 E94
|
|
|
841 0 6 8 17 1.664 105.334 E94
|
|
|
842 0 6 8 22 1.456 107.100 E94
|
|
|
843 0 6 8 23 0.861 100.510 C94
|
|
|
844 3 8 8 8 0.230 60.000 E94
|
|
|
845 0 8 8 23 0.792 108.917 E94
|
|
|
846 0 8 8 25 1.068 110.595 E94
|
|
|
847 0 8 8 26 1.047 110.816 E94
|
|
|
848 0 9 8 23 0.832 108.864 E94
|
|
|
849 4 10 8 20 1.805 84.690 E94
|
|
|
850 0 10 8 23 0.846 106.788 E94
|
|
|
851 0 12 8 22 1.227 107.439 E94
|
|
|
852 0 15 8 19 0.845 125.674 E94
|
|
|
853 4 17 8 17 1.198 110.056 E94
|
|
|
854 0 17 8 23 0.647 116.842 E94
|
|
|
855 0 19 8 23 0.542 112.000 #E94
|
|
|
856 4 20 8 20 1.103 90.370 C94
|
|
|
857 0 20 8 23 0.684 113.359 C94
|
|
|
858 3 22 8 22 0.209 57.087 E94
|
|
|
859 0 22 8 23 0.697 110.033 E94
|
|
|
860 0 22 8 25 0.896 115.361 E94
|
|
|
861 0 23 8 23 0.595 105.998 C94
|
|
|
862 0 23 8 25 0.510 117.000 #E94
|
|
|
863 0 23 8 26 0.553 110.959 E94
|
|
|
864 0 23 8 34 0.808 109.000 #E94
|
|
|
865 0 23 8 39 0.757 111.820 E94
|
|
|
866 0 23 8 40 0.819 108.120 E94
|
|
|
867 0 23 8 43 0.857 106.222 E94
|
|
|
868 0 23 8 55 0.868 106.000 #E94
|
|
|
869 0 23 8 56 0.876 105.092 E94
|
|
|
870 0 0 9 0 0.000 111.500 0:*-9-* MMFF94 DEF
|
|
|
871 1 0 9 0 0.000 109.100 1:*-9-* MMFF94 DEF
|
|
|
872 0 1 9 3 0.878 106.409 C94
|
|
|
873 0 1 9 9 1.306 110.005 E94
|
|
|
874 0 1 9 53 1.216 113.995 X94
|
|
|
875 0 1 9 67 1.391 106.413 E94
|
|
|
876 1 2 9 3 1.242 109.856 E94
|
|
|
877 1 2 9 9 1.306 112.528 E94
|
|
|
878 1 3 9 3 1.204 111.488 E94
|
|
|
879 1 3 9 4 1.194 113.272 E94
|
|
|
880 0 3 9 6 1.579 106.872 E94
|
|
|
881 0 3 9 8 1.386 108.822 E94
|
|
|
882 1 3 9 9 1.390 108.355 E94
|
|
|
883 0 3 9 10 1.365 109.548 E94
|
|
|
884 0 3 9 12 1.373 103.303 E94
|
|
|
885 0 3 9 15 1.265 110.780 E94
|
|
|
886 0 3 9 18 1.205 114.743 E94
|
|
|
887 0 3 9 20 1.198 109.751 E94
|
|
|
888 0 3 9 25 0.873 119.927 E94
|
|
|
889 0 3 9 27 0.818 108.779 C94
|
|
|
890 0 3 9 34 1.355 108.199 E94
|
|
|
891 0 3 9 35 1.511 109.907 E94
|
|
|
892 1 3 9 37 1.185 111.663 E94
|
|
|
893 1 3 9 39 1.396 108.538 E94
|
|
|
894 0 3 9 40 1.365 109.440 E94
|
|
|
895 0 3 9 41 1.169 112.551 E94
|
|
|
896 0 3 9 45 1.369 109.796 E94
|
|
|
897 1 3 9 53 1.351 110.578 E94
|
|
|
898 1 3 9 54 1.643 98.943 E94
|
|
|
899 0 3 9 55 1.431 106.195 E94
|
|
|
900 0 3 9 56 1.375 109.289 E94
|
|
|
901 1 3 9 57 1.125 115.780 E94
|
|
|
902 1 3 9 63 1.247 109.989 E94
|
|
|
903 1 3 9 64 1.302 106.461 E94
|
|
|
904 1 3 9 78 1.323 106.641 E94
|
|
|
905 1 3 9 81 1.567 101.581 E94
|
|
|
906 0 4 9 19 0.456 161.741 E94
|
|
|
907 1 4 9 67 1.402 108.868 E94
|
|
|
908 0 6 9 67 1.794 105.043 E94
|
|
|
909 0 9 9 10 1.518 109.154 E94
|
|
|
910 1 9 9 37 1.397 108.014 E94
|
|
|
911 0 9 9 40 1.594 106.413 E94
|
|
|
912 0 9 9 62 1.390 114.417 E94
|
|
|
913 1 9 9 63 1.320 112.325 E94
|
|
|
914 1 9 9 64 1.352 109.711 E94
|
|
|
915 1 37 9 53 1.343 110.162 E94
|
|
|
916 1 37 9 67 1.296 111.871 E94
|
|
|
917 0 40 9 67 1.538 108.056 E94
|
|
|
918 1 53 9 64 1.318 111.149 E94
|
|
|
919 0 0 10 0 0.000 117.500 0:*-10-* MMFF94 DEF
|
|
|
920 3 0 10 0 0.000 58.900 3::*-10-* MMFF94 DEF
|
|
|
921 4 0 10 0 0.000 92.900 4:*-10-* MMFF94 DEF
|
|
|
922 0 1 10 1 1.117 117.909 C94
|
|
|
923 0 1 10 2 1.004 118.916 E94
|
|
|
924 0 1 10 3 0.821 119.600 C94
|
|
|
925 0 1 10 6 1.179 108.865 C94
|
|
|
926 0 1 10 8 1.137 116.189 E94
|
|
|
927 0 1 10 9 1.132 117.005 E94
|
|
|
928 0 1 10 10 1.247 111.009 E94
|
|
|
929 0 1 10 17 1.014 122.388 E94
|
|
|
930 0 1 10 20 0.960 119.679 E94
|
|
|
931 0 1 10 25 0.745 125.390 E94
|
|
|
932 0 1 10 28 0.552 120.066 C94
|
|
|
933 0 1 10 37 1.038 116.332 E94
|
|
|
934 0 1 10 39 1.060 120.838 E94
|
|
|
935 0 1 10 40 1.194 113.314 E94
|
|
|
936 0 1 10 41 1.031 118.033 E94
|
|
|
937 0 1 10 45 1.268 109.599 E94
|
|
|
938 0 1 10 63 0.949 122.185 E94
|
|
|
939 0 1 10 64 0.960 121.315 E94
|
|
|
940 0 2 10 2 1.146 112.878 E94
|
|
|
941 0 2 10 3 1.000 120.703 E94
|
|
|
942 0 2 10 6 1.405 111.609 E94
|
|
|
943 0 2 10 20 1.132 111.544 E94
|
|
|
944 0 2 10 28 0.638 118.553 E94
|
|
|
945 0 2 10 37 0.977 121.506 E94
|
|
|
946 0 3 10 3 0.709 120.274 C94
|
|
|
947 0 3 10 4 0.864 130.236 E94
|
|
|
948 0 3 10 6 0.960 110.133 C94
|
|
|
949 0 3 10 8 1.168 116.075 E94
|
|
|
950 4 3 10 8 1.527 93.608 E94
|
|
|
951 0 3 10 9 1.174 116.443 E94
|
|
|
952 0 3 10 10 1.184 115.377 E94
|
|
|
953 0 3 10 13 0.998 118.867 E94
|
|
|
954 0 3 10 14 0.871 124.162 E94
|
|
|
955 0 3 10 15 1.076 118.969 E94
|
|
|
956 0 3 10 17 1.132 116.612 E94
|
|
|
957 0 3 10 20 0.936 122.540 E94
|
|
|
958 4 3 10 20 1.371 93.349 E94
|
|
|
959 0 3 10 22 0.975 120.929 E94
|
|
|
960 0 3 10 25 0.794 122.157 E94
|
|
|
961 0 3 10 26 0.848 117.912 E94
|
|
|
962 0 3 10 28 0.575 120.277 C94
|
|
|
963 0 3 10 34 1.251 112.201 E94
|
|
|
964 0 3 10 35 1.395 112.633 E94
|
|
|
965 0 3 10 37 1.023 118.596 E94
|
|
|
966 0 3 10 40 1.216 113.680 E94
|
|
|
967 0 3 10 41 1.098 115.913 E94
|
|
|
968 0 3 10 45 1.212 113.447 E94
|
|
|
969 0 3 10 63 1.091 115.381 E94
|
|
|
970 0 3 10 64 1.048 117.574 E94
|
|
|
971 0 4 10 20 0.816 131.702 E94
|
|
|
972 0 6 10 28 0.829 113.214 E94
|
|
|
973 0 6 10 37 1.393 111.476 E94
|
|
|
974 0 8 10 28 0.703 117.160 E94
|
|
|
975 0 8 10 37 1.167 115.599 E94
|
|
|
976 0 9 10 26 0.847 123.206 E94
|
|
|
977 0 9 10 28 0.751 114.501 E94
|
|
|
978 0 9 10 37 1.222 113.553 E94
|
|
|
979 0 9 10 39 1.310 115.309 E94
|
|
|
980 0 10 10 28 0.735 114.715 E94
|
|
|
981 0 10 10 41 1.237 113.743 E94
|
|
|
982 0 15 10 28 0.614 119.033 E94
|
|
|
983 4 20 10 20 1.381 91.694 E94
|
|
|
984 0 20 10 28 0.555 123.394 E94
|
|
|
985 0 20 10 37 1.006 117.703 E94
|
|
|
986 3 22 10 22 0.202 58.894 E94
|
|
|
987 0 22 10 28 0.605 119.583 E94
|
|
|
988 0 25 10 28 0.447 122.785 E94
|
|
|
989 0 28 10 28 0.435 115.630 C94
|
|
|
990 0 28 10 34 0.757 113.000 #E94
|
|
|
991 0 28 10 35 0.836 114.000 #E94
|
|
|
992 0 28 10 37 0.628 118.227 E94
|
|
|
993 0 28 10 40 0.754 113.000 #E94
|
|
|
994 0 28 10 41 0.560 128.067 E94
|
|
|
995 0 28 10 63 0.640 118.099 E94
|
|
|
996 0 28 10 64 0.643 117.575 E94
|
|
|
997 0 37 10 40 1.232 112.412 E94
|
|
|
998 0 0 15 0 0.000 97.900 0:*-15-* MMFF94 DEF
|
|
|
999 4 0 15 0 0.000 80.200 4:*-15-* MMFF94 DEF
|
|
|
1000 0 1 15 1 1.654 97.335 C94
|
|
|
1001 0 1 15 2 1.321 97.853 E94
|
|
|
1002 0 1 15 3 1.325 97.326 E94
|
|
|
1003 0 1 15 4 1.344 97.370 E94
|
|
|
1004 0 1 15 9 1.725 89.814 E94
|
|
|
1005 0 1 15 15 1.377 100.316 C94
|
|
|
1006 0 1 15 18 1.309 101.641 E94
|
|
|
1007 0 1 15 19 1.007 102.069 E94
|
|
|
1008 0 1 15 20 1.366 94.913 E94
|
|
|
1009 0 1 15 22 1.268 99.768 E94
|
|
|
1010 0 1 15 25 0.967 104.732 E94
|
|
|
1011 0 1 15 30 1.379 95.613 E94
|
|
|
1012 0 1 15 37 1.439 97.111 C94
|
|
|
1013 0 1 15 40 1.555 94.643 E94
|
|
|
1014 0 1 15 57 1.301 98.686 E94
|
|
|
1015 0 1 15 63 1.304 98.330 E94
|
|
|
1016 0 1 15 64 1.306 98.066 E94
|
|
|
1017 0 1 15 71 0.931 96.494 C94
|
|
|
1018 0 2 15 2 1.434 95.108 E94
|
|
|
1019 0 2 15 3 1.318 98.813 E94
|
|
|
1020 0 2 15 4 1.426 95.780 E94
|
|
|
1021 0 2 15 15 1.457 97.789 E94
|
|
|
1022 0 2 15 37 1.362 96.942 E94
|
|
|
1023 0 2 15 43 1.709 90.872 E94
|
|
|
1024 0 3 15 3 1.402 95.424 E94
|
|
|
1025 0 3 15 6 1.804 94.075 E94
|
|
|
1026 0 3 15 15 1.403 99.399 E94
|
|
|
1027 4 3 15 20 1.666 79.842 E94
|
|
|
1028 0 3 15 37 1.308 98.541 E94
|
|
|
1029 0 3 15 63 1.390 96.051 E94
|
|
|
1030 0 3 15 71 0.830 97.000 #E94
|
|
|
1031 0 6 15 37 1.679 97.231 E94
|
|
|
1032 0 8 15 8 1.444 105.143 E94
|
|
|
1033 0 8 15 37 1.446 98.976 E94
|
|
|
1034 0 9 15 9 1.626 98.524 E94
|
|
|
1035 0 9 15 64 1.504 97.105 E94
|
|
|
1036 0 10 15 15 1.415 103.715 E94
|
|
|
1037 0 12 15 37 1.428 97.534 E94
|
|
|
1038 0 15 15 15 1.413 104.893 E94
|
|
|
1039 0 15 15 18 1.563 99.173 E94
|
|
|
1040 0 15 15 37 1.361 100.790 E94
|
|
|
1041 0 15 15 64 1.332 102.040 E94
|
|
|
1042 0 15 15 71 0.787 99.239 C94
|
|
|
1043 4 20 15 30 1.978 73.428 E94
|
|
|
1044 0 20 15 37 1.361 95.589 E94
|
|
|
1045 0 25 15 25 0.947 99.505 E94
|
|
|
1046 4 25 15 25 1.030 87.982 E94
|
|
|
1047 0 25 15 26 1.002 96.851 E94
|
|
|
1048 0 25 15 37 1.172 95.428 E94
|
|
|
1049 0 26 15 37 1.144 96.710 E94
|
|
|
1050 4 30 15 30 1.732 79.546 E94
|
|
|
1051 0 37 15 37 1.295 98.802 E94
|
|
|
1052 0 37 15 63 1.379 96.197 E94
|
|
|
1053 0 37 15 64 1.286 99.423 E94
|
|
|
1054 0 37 15 71 0.813 96.222 C94
|
|
|
1055 0 71 15 71 0.734 93.377 C94
|
|
|
1056 0 0 17 0 0.000 99.400 0:*-17-* MMFF94 DEF
|
|
|
1057 4 0 17 0 0.000 78.400 4:*-17-* MMFF94 DEF
|
|
|
1058 0 1 17 1 1.415 93.266 X94
|
|
|
1059 0 1 17 2 1.387 94.732 E94
|
|
|
1060 0 1 17 3 1.430 92.852 E94
|
|
|
1061 0 1 17 6 1.863 92.132 E94
|
|
|
1062 0 1 17 7 1.408 107.104 X94
|
|
|
1063 0 1 17 8 1.661 91.498 E94
|
|
|
1064 0 1 17 10 1.547 94.839 E94
|
|
|
1065 0 1 17 20 1.453 91.368 E94
|
|
|
1066 0 1 17 22 1.423 92.591 E94
|
|
|
1067 0 1 17 37 1.376 94.911 E94
|
|
|
1068 0 2 17 2 1.313 97.901 E94
|
|
|
1069 0 2 17 7 1.478 105.412 E94
|
|
|
1070 0 2 17 43 1.207 108.882 E94
|
|
|
1071 0 3 17 7 1.513 103.431 E94
|
|
|
1072 0 6 17 6 2.164 97.766 E94
|
|
|
1073 0 6 17 7 1.850 107.431 E94
|
|
|
1074 0 7 17 8 1.438 113.808 E94
|
|
|
1075 0 7 17 10 1.525 110.549 E94
|
|
|
1076 0 7 17 20 1.442 104.737 E94
|
|
|
1077 0 7 17 22 1.449 104.928 E94
|
|
|
1078 0 7 17 37 1.500 104.313 E94
|
|
|
1079 4 8 17 20 1.891 78.354 E94
|
|
|
1080 0 8 17 37 1.687 91.169 E94
|
|
|
1081 0 37 17 37 1.487 91.633 E94
|
|
|
1082 0 0 18 0 0.000 104.600 0:*-18-* MMFF94 DEF
|
|
|
1083 4 0 18 0 0.000 80.300 4:*-18-* MMFF94 DEF
|
|
|
1084 0 1 18 1 1.230 101.166 X94
|
|
|
1085 0 1 18 2 1.264 100.420 E94
|
|
|
1086 0 1 18 3 1.242 100.883 E94
|
|
|
1087 0 1 18 6 1.744 95.671 X94
|
|
|
1088 0 1 18 9 1.438 99.465 E94
|
|
|
1089 0 1 18 20 1.224 101.315 E94
|
|
|
1090 0 1 18 22 1.207 101.417 E94
|
|
|
1091 0 1 18 32 1.446 107.066 X94
|
|
|
1092 0 1 18 37 1.234 101.070 E94
|
|
|
1093 0 1 18 43 1.449 98.014 X94
|
|
|
1094 0 1 18 48 1.277 106.586 X94
|
|
|
1095 0 1 18 62 1.374 102.402 X94
|
|
|
1096 0 2 18 2 1.254 101.492 E94
|
|
|
1097 0 2 18 6 1.664 98.668 E94
|
|
|
1098 0 2 18 9 1.539 96.849 E94
|
|
|
1099 0 2 18 32 1.422 108.979 E94
|
|
|
1100 0 2 18 37 1.263 100.489 E94
|
|
|
1101 0 2 18 48 1.083 116.668 E94
|
|
|
1102 0 3 18 9 1.418 100.361 E94
|
|
|
1103 0 3 18 32 1.557 103.453 E94
|
|
|
1104 0 3 18 43 1.350 101.747 E94
|
|
|
1105 0 6 18 6 1.922 103.052 X94
|
|
|
1106 0 6 18 9 1.916 97.446 E94
|
|
|
1107 0 6 18 32 1.837 108.063 X94
|
|
|
1108 0 6 18 37 1.528 102.229 E94
|
|
|
1109 0 6 18 43 1.644 103.815 E94
|
|
|
1110 0 9 18 12 1.464 101.180 E94
|
|
|
1111 0 9 18 32 1.583 109.945 E94
|
|
|
1112 0 9 18 37 1.358 102.378 E94
|
|
|
1113 0 9 18 43 1.323 109.227 E94
|
|
|
1114 0 12 18 32 1.584 103.959 E94
|
|
|
1115 0 12 18 37 1.376 98.976 E94
|
|
|
1116 0 15 18 32 1.497 107.170 E94
|
|
|
1117 0 15 18 37 1.324 101.399 E94
|
|
|
1118 0 20 18 32 1.383 109.292 E94
|
|
|
1119 0 20 18 37 1.108 106.508 E94
|
|
|
1120 4 20 18 43 1.831 80.297 E94
|
|
|
1121 0 22 18 32 1.465 105.247 E94
|
|
|
1122 0 32 18 32 1.569 120.924 X94
|
|
|
1123 0 32 18 37 1.497 105.280 X94
|
|
|
1124 0 32 18 39 1.804 101.600 X94
|
|
|
1125 0 32 18 43 1.569 108.548 X94
|
|
|
1126 0 32 18 48 1.229 126.841 X94
|
|
|
1127 0 32 18 55 1.509 112.548 E94
|
|
|
1128 0 32 18 58 1.592 106.139 E94
|
|
|
1129 0 32 18 62 1.326 121.426 X94
|
|
|
1130 0 32 18 63 1.571 103.212 E94
|
|
|
1131 0 32 18 64 1.634 101.771 E94
|
|
|
1132 0 32 18 80 1.400 110.401 E94
|
|
|
1133 0 37 18 37 1.157 104.380 E94
|
|
|
1134 0 37 18 39 1.404 99.854 X94
|
|
|
1135 0 37 18 43 1.416 99.200 X94
|
|
|
1136 0 37 18 48 1.330 104.466 E94
|
|
|
1137 0 37 18 55 1.397 100.926 E94
|
|
|
1138 0 37 18 62 1.178 110.665 E94
|
|
|
1139 0 37 18 63 1.202 102.735 E94
|
|
|
1140 0 43 18 43 1.545 99.905 X94
|
|
|
1141 0 43 18 64 1.285 104.868 E94
|
|
|
1142 0 0 19 0 0.000 108.700 0:*-19-* MMFF94 DEF
|
|
|
1143 4 0 19 0 0.000 89.900 4:*-19-* MMFF94 DEF
|
|
|
1144 0 1 19 1 0.616 113.339 E94
|
|
|
1145 0 1 19 5 0.390 110.795 X94
|
|
|
1146 0 1 19 6 0.777 113.958 X94
|
|
|
1147 0 1 19 8 0.716 111.521 E94
|
|
|
1148 0 1 19 9 0.779 106.380 E94
|
|
|
1149 0 1 19 12 0.729 108.947 X94
|
|
|
1150 0 1 19 20 0.656 108.828 E94
|
|
|
1151 0 1 19 40 0.754 108.858 E94
|
|
|
1152 0 1 19 63 0.699 106.924 E94
|
|
|
1153 0 1 19 75 0.530 111.633 E94
|
|
|
1154 0 2 19 12 0.819 102.981 E94
|
|
|
1155 0 5 19 5 0.258 108.699 X94
|
|
|
1156 0 5 19 6 0.520 109.677 X94
|
|
|
1157 0 5 19 8 0.461 109.070 E94
|
|
|
1158 0 5 19 12 0.446 106.756 X94
|
|
|
1159 0 6 19 6 1.051 111.280 E94
|
|
|
1160 0 6 19 12 0.968 106.022 E94
|
|
|
1161 0 6 19 37 0.870 108.096 E94
|
|
|
1162 0 8 19 8 0.862 108.099 E94
|
|
|
1163 0 8 19 12 0.786 110.683 E94
|
|
|
1164 0 12 19 12 0.879 104.597 E94
|
|
|
1165 0 15 19 15 0.816 108.681 E94
|
|
|
1166 4 20 19 20 0.802 89.931 E94
|
|
|
1167 0 37 19 37 0.726 105.045 E94
|
|
|
1168 0 0 20 0 0.000 113.200 0:*-20-* MMFF94 DEF
|
|
|
1169 4 0 20 0 0.000 88.800 4:*-20-* MMFF94 DEF
|
|
|
1170 0 1 20 1 0.943 113.131 E94
|
|
|
1171 0 1 20 3 0.906 114.940 E94
|
|
|
1172 0 1 20 5 0.417 114.057 C94
|
|
|
1173 0 1 20 6 1.231 110.677 E94
|
|
|
1174 0 1 20 8 1.080 111.090 E94
|
|
|
1175 0 1 20 10 1.100 110.057 E94
|
|
|
1176 0 1 20 11 1.173 110.993 E94
|
|
|
1177 0 1 20 12 0.976 114.773 E94
|
|
|
1178 0 1 20 15 1.035 111.226 E94
|
|
|
1179 0 1 20 18 0.978 115.383 E94
|
|
|
1180 0 1 20 20 0.502 113.313 C94
|
|
|
1181 0 1 20 22 0.915 115.201 E94
|
|
|
1182 0 1 20 25 0.744 116.096 E94
|
|
|
1183 0 1 20 26 0.721 117.611 E94
|
|
|
1184 0 1 20 30 0.908 115.220 E94
|
|
|
1185 0 1 20 34 1.090 110.505 E94
|
|
|
1186 0 1 20 37 0.947 112.650 E94
|
|
|
1187 0 1 20 41 0.973 111.787 E94
|
|
|
1188 0 1 20 43 1.087 110.187 E94
|
|
|
1189 0 1 20 45 1.132 108.074 E94
|
|
|
1190 0 2 20 3 0.982 111.060 E94
|
|
|
1191 0 2 20 5 0.596 113.035 E94
|
|
|
1192 0 2 20 6 1.139 115.851 E94
|
|
|
1193 0 2 20 12 0.951 116.750 E94
|
|
|
1194 0 2 20 20 0.931 114.138 E94
|
|
|
1195 0 3 20 3 0.982 109.919 E94
|
|
|
1196 0 3 20 5 0.624 112.989 C94
|
|
|
1197 0 3 20 6 1.157 113.611 E94
|
|
|
1198 4 3 20 8 1.473 87.271 E94
|
|
|
1199 0 3 20 10 1.016 113.988 E94
|
|
|
1200 0 3 20 11 1.184 109.849 E94
|
|
|
1201 0 3 20 12 0.969 114.891 E94
|
|
|
1202 0 3 20 13 1.008 110.951 E94
|
|
|
1203 0 3 20 20 0.849 118.273 E94
|
|
|
1204 4 3 20 20 1.524 88.961 C94
|
|
|
1205 0 3 20 34 1.137 107.667 E94
|
|
|
1206 4 3 20 37 1.382 85.619 E94
|
|
|
1207 0 3 20 43 0.960 116.707 E94
|
|
|
1208 0 4 20 5 0.584 115.078 E94
|
|
|
1209 0 4 20 20 0.920 115.312 E94
|
|
|
1210 0 5 20 5 0.439 109.107 C94
|
|
|
1211 0 5 20 6 0.818 111.352 C94
|
|
|
1212 0 5 20 8 0.728 114.011 C94
|
|
|
1213 0 5 20 9 0.657 112.826 E94
|
|
|
1214 0 5 20 10 0.663 112.010 E94
|
|
|
1215 0 5 20 12 0.339 114.117 C94
|
|
|
1216 0 5 20 15 0.562 114.339 E94
|
|
|
1217 0 5 20 17 0.561 113.000 #E94
|
|
|
1218 0 5 20 18 0.605 111.570 E94
|
|
|
1219 0 5 20 20 0.564 113.940 C94
|
|
|
1220 0 5 20 26 0.472 109.722 E94
|
|
|
1221 0 5 20 30 0.688 116.038 C94
|
|
|
1222 0 5 20 34 0.661 112.000 #E94
|
|
|
1223 0 5 20 37 0.552 115.670 E94
|
|
|
1224 0 5 20 40 0.682 111.331 E94
|
|
|
1225 0 5 20 43 0.655 111.686 E94
|
|
|
1226 0 6 20 6 1.443 114.408 E94
|
|
|
1227 0 6 20 10 1.225 116.666 E94
|
|
|
1228 0 6 20 13 1.162 114.868 E94
|
|
|
1229 0 6 20 20 1.109 116.117 E94
|
|
|
1230 4 6 20 20 1.433 93.413 C94
|
|
|
1231 0 6 20 22 1.106 117.205 E94
|
|
|
1232 0 6 20 30 1.144 114.705 E94
|
|
|
1233 4 6 20 30 1.658 87.873 E94
|
|
|
1234 0 8 20 20 1.185 105.606 E94
|
|
|
1235 4 8 20 20 1.486 91.244 C94
|
|
|
1236 0 8 20 26 0.874 111.782 E94
|
|
|
1237 0 9 20 20 1.103 109.640 E94
|
|
|
1238 0 10 20 15 1.170 109.525 E94
|
|
|
1239 0 10 20 17 1.127 110.564 E94
|
|
|
1240 0 10 20 18 1.404 100.845 E94
|
|
|
1241 0 10 20 20 1.032 113.170 E94
|
|
|
1242 4 10 20 20 1.468 87.497 E94
|
|
|
1243 4 10 20 30 1.507 86.657 E94
|
|
|
1244 0 10 20 37 0.963 117.360 E94
|
|
|
1245 0 11 20 11 1.504 108.020 E94
|
|
|
1246 0 11 20 17 1.221 109.460 E94
|
|
|
1247 0 11 20 20 1.051 116.673 E94
|
|
|
1248 0 11 20 30 0.997 120.309 E94
|
|
|
1249 0 12 20 12 1.020 117.603 E94
|
|
|
1250 0 12 20 19 0.973 105.821 E94
|
|
|
1251 0 12 20 20 0.866 118.108 C94
|
|
|
1252 0 12 20 30 0.887 120.399 E94
|
|
|
1253 0 13 20 13 1.077 113.361 E94
|
|
|
1254 0 13 20 20 0.938 115.037 E94
|
|
|
1255 0 14 20 20 0.837 112.888 E94
|
|
|
1256 0 15 20 15 1.094 114.048 E94
|
|
|
1257 0 15 20 20 1.058 109.793 E94
|
|
|
1258 4 15 20 20 1.324 90.483 E94
|
|
|
1259 0 15 20 30 0.960 115.468 E94
|
|
|
1260 4 15 20 30 1.447 86.726 E94
|
|
|
1261 4 17 20 17 1.309 94.977 E94
|
|
|
1262 0 17 20 20 0.930 116.108 E94
|
|
|
1263 0 18 20 20 1.007 113.480 E94
|
|
|
1264 4 18 20 20 1.355 90.185 E94
|
|
|
1265 0 18 20 41 1.241 102.656 E94
|
|
|
1266 0 19 20 19 0.567 122.298 E94
|
|
|
1267 4 19 20 19 0.921 88.477 E94
|
|
|
1268 0 20 20 20 1.008 108.644 E94
|
|
|
1269 4 20 20 20 1.149 90.294 C94
|
|
|
1270 0 20 20 22 0.840 119.817 E94
|
|
|
1271 4 20 20 22 1.364 86.669 E94
|
|
|
1272 4 20 20 25 1.181 84.818 E94
|
|
|
1273 0 20 20 30 0.994 109.745 E94
|
|
|
1274 4 20 20 30 1.399 85.303 C94
|
|
|
1275 0 20 20 34 1.069 111.143 E94
|
|
|
1276 4 20 20 34 1.382 90.128 E94
|
|
|
1277 0 20 20 37 0.833 119.709 E94
|
|
|
1278 4 20 20 37 1.346 86.810 E94
|
|
|
1279 0 20 20 40 1.097 110.254 E94
|
|
|
1280 0 20 20 41 0.922 114.408 E94
|
|
|
1281 0 20 20 43 0.964 116.540 E94
|
|
|
1282 4 20 20 43 1.290 92.879 E94
|
|
|
1283 0 20 20 45 1.083 110.090 E94
|
|
|
1284 0 22 20 22 0.866 118.829 E94
|
|
|
1285 4 22 20 22 1.649 79.399 E94
|
|
|
1286 4 26 20 26 0.789 96.811 E94
|
|
|
1287 0 26 20 34 0.843 113.805 E94
|
|
|
1288 0 34 20 41 1.070 111.943 E94
|
|
|
1289 0 37 20 43 0.954 117.365 E94
|
|
|
1290 0 0 22 0 0.000 116.100 0:*-22-* MMFF94 DEF
|
|
|
1291 3 0 22 0 0.000 59.400 3::*-22-* MMFF94 DEF
|
|
|
1292 4 0 22 0 0.000 91.600 4:*-22-* MMFF94 DEF
|
|
|
1293 0 1 22 1 0.903 116.483 E94
|
|
|
1294 0 1 22 2 0.884 118.360 E94
|
|
|
1295 0 1 22 3 0.836 121.424 E94
|
|
|
1296 0 1 22 4 0.900 117.720 E94
|
|
|
1297 0 1 22 5 0.604 111.788 E94
|
|
|
1298 0 1 22 6 1.179 113.545 E94
|
|
|
1299 0 1 22 8 0.973 117.469 E94
|
|
|
1300 0 1 22 17 1.070 109.087 E94
|
|
|
1301 0 1 22 18 1.097 108.265 E94
|
|
|
1302 0 1 22 22 0.871 118.246 E94
|
|
|
1303 0 1 22 37 0.882 118.041 E94
|
|
|
1304 0 1 22 43 1.014 114.899 E94
|
|
|
1305 3 2 22 2 0.263 48.820 E94
|
|
|
1306 0 2 22 3 0.956 114.147 E94
|
|
|
1307 0 2 22 4 0.784 126.957 E94
|
|
|
1308 0 2 22 5 0.573 115.869 E94
|
|
|
1309 0 2 22 6 1.012 123.319 E94
|
|
|
1310 0 2 22 22 0.880 118.260 E94
|
|
|
1311 3 2 22 22 0.166 60.845 E94
|
|
|
1312 0 2 22 45 1.009 116.146 E94
|
|
|
1313 0 3 22 3 0.819 122.977 E94
|
|
|
1314 0 3 22 4 0.876 119.718 E94
|
|
|
1315 0 3 22 5 0.559 116.738 E94
|
|
|
1316 0 3 22 6 1.184 113.646 E94
|
|
|
1317 0 3 22 8 1.072 112.261 E94
|
|
|
1318 0 3 22 10 0.987 117.750 E94
|
|
|
1319 0 3 22 12 0.930 118.047 E94
|
|
|
1320 4 3 22 20 1.267 90.869 E94
|
|
|
1321 0 3 22 22 0.861 119.252 E94
|
|
|
1322 4 3 22 22 1.196 93.287 E94
|
|
|
1323 4 3 22 30 1.301 89.217 E94
|
|
|
1324 0 3 22 37 0.852 120.464 E94
|
|
|
1325 0 3 22 40 1.033 114.288 E94
|
|
|
1326 0 3 22 43 1.124 109.441 E94
|
|
|
1327 0 3 22 45 1.117 110.033 E94
|
|
|
1328 0 4 22 5 0.560 118.000 #E94
|
|
|
1329 0 4 22 6 1.200 113.650 E94
|
|
|
1330 0 4 22 8 0.966 119.034 E94
|
|
|
1331 0 4 22 15 0.931 120.455 E94
|
|
|
1332 0 4 22 22 0.877 118.890 E94
|
|
|
1333 0 4 22 45 1.089 112.227 E94
|
|
|
1334 0 5 22 5 0.242 114.938 C94
|
|
|
1335 0 5 22 6 0.683 117.836 E94
|
|
|
1336 0 5 22 8 0.621 115.758 E94
|
|
|
1337 0 5 22 10 0.658 113.806 E94
|
|
|
1338 0 5 22 11 0.776 108.296 X94
|
|
|
1339 0 5 22 12 0.620 109.865 X94
|
|
|
1340 0 5 22 20 0.623 110.000 #E94
|
|
|
1341 0 5 22 22 0.583 117.875 C94
|
|
|
1342 0 5 22 37 0.532 119.438 E94
|
|
|
1343 0 5 22 40 0.653 112.855 E94
|
|
|
1344 0 5 22 41 0.519 122.000 #E94
|
|
|
1345 0 5 22 43 0.658 112.128 E94
|
|
|
1346 0 5 22 45 0.665 112.000 #E94
|
|
|
1347 0 6 22 12 1.136 118.409 E94
|
|
|
1348 0 6 22 17 1.328 108.583 E94
|
|
|
1349 0 6 22 18 1.381 107.009 E94
|
|
|
1350 0 6 22 22 1.124 115.942 E94
|
|
|
1351 3 6 22 22 0.205 60.711 E94
|
|
|
1352 0 6 22 37 1.093 118.170 E94
|
|
|
1353 3 6 22 43 0.179 68.138 E94
|
|
|
1354 0 6 22 45 1.422 108.368 E94
|
|
|
1355 0 8 22 22 0.925 120.144 E94
|
|
|
1356 3 8 22 22 0.176 61.507 E94
|
|
|
1357 0 10 22 22 0.916 121.411 E94
|
|
|
1358 3 10 22 22 0.184 60.603 E94
|
|
|
1359 0 11 22 11 1.610 102.859 E94
|
|
|
1360 0 11 22 22 1.062 116.086 X94
|
|
|
1361 0 12 22 12 1.067 114.988 E94
|
|
|
1362 0 12 22 22 0.925 117.971 X94
|
|
|
1363 0 13 22 13 1.085 113.473 E94
|
|
|
1364 0 13 22 22 0.908 117.606 E94
|
|
|
1365 0 15 22 22 0.918 120.404 E94
|
|
|
1366 0 17 22 22 1.029 111.106 E94
|
|
|
1367 0 18 22 22 1.078 109.054 E94
|
|
|
1368 0 20 22 22 0.812 122.430 E94
|
|
|
1369 4 20 22 22 1.198 92.930 E94
|
|
|
1370 0 22 22 22 0.787 124.070 E94
|
|
|
1371 3 22 22 22 0.171 60.000 C94
|
|
|
1372 4 22 22 22 1.225 91.653 E94
|
|
|
1373 0 22 22 30 0.777 124.514 E94
|
|
|
1374 0 22 22 34 0.983 116.415 E94
|
|
|
1375 0 22 22 37 0.847 120.135 E94
|
|
|
1376 3 22 22 40 0.178 61.163 E94
|
|
|
1377 0 22 22 41 0.886 118.045 E94
|
|
|
1378 3 22 22 43 0.176 61.536 E94
|
|
|
1379 0 22 22 45 1.022 114.380 E94
|
|
|
1380 0 34 22 41 1.008 116.095 E94
|
|
|
1381 0 37 22 37 0.846 120.774 E94
|
|
|
1382 3 37 22 37 0.237 51.029 E94
|
|
|
1383 0 37 22 43 0.936 119.789 E94
|
|
|
1384 0 0 25 0 0.000 106.500 0:*-25-* MMFF94 DEF
|
|
|
1385 4 0 25 0 0.000 89.100 4:*-25-* MMFF94 DEF
|
|
|
1386 0 1 25 1 1.072 99.158 X94
|
|
|
1387 0 1 25 3 1.268 91.423 E94
|
|
|
1388 0 1 25 6 1.394 98.288 X94
|
|
|
1389 0 1 25 8 1.150 101.775 E94
|
|
|
1390 0 1 25 12 1.180 98.890 E94
|
|
|
1391 0 1 25 15 1.074 103.431 E94
|
|
|
1392 0 1 25 25 0.852 100.707 E94
|
|
|
1393 0 1 25 32 1.186 107.891 X94
|
|
|
1394 0 1 25 37 0.972 104.924 E94
|
|
|
1395 0 1 25 40 1.358 93.644 E94
|
|
|
1396 0 1 25 43 1.190 98.760 X94
|
|
|
1397 0 1 25 71 0.537 109.363 E94
|
|
|
1398 0 1 25 72 0.976 111.306 X94
|
|
|
1399 0 2 25 6 1.302 102.892 E94
|
|
|
1400 0 2 25 8 1.022 109.148 E94
|
|
|
1401 0 2 25 10 1.629 85.839 E94
|
|
|
1402 0 2 25 32 0.983 120.127 E94
|
|
|
1403 0 2 25 72 0.863 119.249 E94
|
|
|
1404 0 3 25 6 1.277 103.026 E94
|
|
|
1405 0 3 25 32 1.164 109.307 E94
|
|
|
1406 0 6 25 6 1.769 99.311 X94
|
|
|
1407 0 6 25 8 1.419 104.161 E94
|
|
|
1408 0 6 25 9 1.403 105.407 E94
|
|
|
1409 0 6 25 10 1.448 102.194 E94
|
|
|
1410 0 6 25 11 1.680 99.260 E94
|
|
|
1411 0 6 25 12 1.489 98.818 E94
|
|
|
1412 0 6 25 32 1.501 109.688 X94
|
|
|
1413 0 6 25 37 1.312 102.280 E94
|
|
|
1414 0 6 25 39 1.617 97.314 E94
|
|
|
1415 0 6 25 40 1.380 105.601 E94
|
|
|
1416 0 6 25 71 0.844 100.242 E94
|
|
|
1417 0 6 25 72 1.219 112.058 E94
|
|
|
1418 0 8 25 8 1.224 105.341 E94
|
|
|
1419 0 8 25 10 1.214 104.893 E94
|
|
|
1420 0 8 25 11 1.411 101.655 E94
|
|
|
1421 0 8 25 20 1.010 108.094 E94
|
|
|
1422 0 8 25 32 1.217 114.325 E94
|
|
|
1423 0 8 25 37 1.106 104.742 E94
|
|
|
1424 0 8 25 40 1.265 103.617 E94
|
|
|
1425 0 8 25 72 0.977 117.767 E94
|
|
|
1426 0 9 25 32 1.232 114.493 E94
|
|
|
1427 0 10 25 10 1.346 98.856 E94
|
|
|
1428 0 10 25 32 1.273 110.640 E94
|
|
|
1429 0 10 25 72 1.021 114.624 E94
|
|
|
1430 0 11 25 32 1.528 106.045 E94
|
|
|
1431 0 12 25 12 1.303 99.224 E94
|
|
|
1432 0 12 25 32 1.305 106.320 E94
|
|
|
1433 0 15 25 15 1.113 107.673 E94
|
|
|
1434 4 15 25 15 1.264 93.138 E94
|
|
|
1435 0 15 25 32 1.248 107.964 E94
|
|
|
1436 0 15 25 72 0.933 119.729 E94
|
|
|
1437 4 20 25 20 1.220 85.039 E94
|
|
|
1438 0 20 25 72 0.965 111.595 E94
|
|
|
1439 0 25 25 72 0.890 106.612 E94
|
|
|
1440 0 32 25 32 1.248 122.857 X94
|
|
|
1441 0 32 25 37 1.097 113.430 E94
|
|
|
1442 0 32 25 39 1.605 99.255 E94
|
|
|
1443 0 32 25 40 1.122 119.057 E94
|
|
|
1444 0 32 25 43 1.257 110.308 X94
|
|
|
1445 0 32 25 57 1.219 108.740 E94
|
|
|
1446 0 32 25 63 1.211 108.168 E94
|
|
|
1447 0 32 25 71 0.642 117.733 X94
|
|
|
1448 0 32 25 72 1.050 121.823 E94
|
|
|
1449 0 37 25 37 0.947 107.124 E94
|
|
|
1450 0 37 25 40 0.965 112.107 E94
|
|
|
1451 0 37 25 72 0.868 118.776 E94
|
|
|
1452 0 40 25 40 1.496 95.270 E94
|
|
|
1453 0 40 25 72 1.035 114.441 E94
|
|
|
1454 0 57 25 57 1.059 102.995 E94
|
|
|
1455 0 63 25 63 1.032 102.950 E94
|
|
|
1456 0 71 25 71 0.419 100.483 X94
|
|
|
1457 0 0 26 0 0.000 98.100 0:*-26-* MMFF94 DEF
|
|
|
1458 4 0 26 0 0.000 83.600 4:*-26-* MMFF94 DEF
|
|
|
1459 0 1 26 1 1.085 98.054 E94
|
|
|
1460 0 1 26 8 1.263 96.331 E94
|
|
|
1461 0 1 26 10 1.115 102.175 E94
|
|
|
1462 0 1 26 12 1.147 98.926 X94
|
|
|
1463 0 1 26 15 1.141 100.260 E94
|
|
|
1464 0 1 26 20 1.075 98.171 E94
|
|
|
1465 0 1 26 26 0.997 92.571 E94
|
|
|
1466 0 1 26 37 1.081 98.754 E94
|
|
|
1467 0 1 26 71 0.672 97.353 X94
|
|
|
1468 0 6 26 6 1.833 97.935 E94
|
|
|
1469 0 6 26 11 1.663 100.061 E94
|
|
|
1470 0 6 26 12 1.442 99.021 E94
|
|
|
1471 0 8 26 8 1.189 105.662 E94
|
|
|
1472 0 8 26 12 1.028 110.069 E94
|
|
|
1473 0 8 26 34 1.509 93.096 E94
|
|
|
1474 0 11 26 11 1.757 94.795 E94
|
|
|
1475 0 12 26 15 1.271 99.730 E94
|
|
|
1476 0 12 26 34 1.508 90.565 E94
|
|
|
1477 0 12 26 40 1.165 103.783 E94
|
|
|
1478 0 12 26 71 0.704 96.577 X94
|
|
|
1479 0 15 26 26 1.047 96.592 E94
|
|
|
1480 0 15 26 40 1.543 91.164 E94
|
|
|
1481 4 20 26 20 1.252 83.624 E94
|
|
|
1482 0 71 26 71 0.473 94.470 X94
|
|
|
1483 0 0 30 0 0.000 134.200 0:*-30-* MMFF94 DEF
|
|
|
1484 1 0 30 0 0.000 131.800 1:*-30-* MMFF94 DEF
|
|
|
1485 4 0 30 0 0.000 97.700 4:*-30-* MMFF94 DEF
|
|
|
1486 7 0 30 0 0.000 92.300 7:*-30-* MMFF94 DEF
|
|
|
1487 1 2 30 3 0.778 128.756 E94
|
|
|
1488 0 2 30 15 0.805 130.439 E94
|
|
|
1489 0 2 30 20 0.727 132.187 E94
|
|
|
1490 0 2 30 22 0.737 131.100 E94
|
|
|
1491 1 2 30 30 0.751 132.225 E94
|
|
|
1492 1 3 30 4 0.721 134.566 E94
|
|
|
1493 1 3 30 5 0.410 135.975 E94
|
|
|
1494 1 3 30 6 0.845 137.596 E94
|
|
|
1495 1 3 30 20 0.714 130.677 E94
|
|
|
1496 7 3 30 20 1.280 89.957 E94
|
|
|
1497 1 3 30 30 0.857 122.418 E94
|
|
|
1498 7 3 30 30 1.260 93.102 E94
|
|
|
1499 0 4 30 20 0.690 136.444 E94
|
|
|
1500 0 5 30 20 0.390 131.835 C94
|
|
|
1501 0 5 30 30 0.364 132.652 C94
|
|
|
1502 0 6 30 30 0.876 139.045 E94
|
|
|
1503 0 15 30 15 0.876 130.718 E94
|
|
|
1504 4 15 30 15 1.239 101.359 E94
|
|
|
1505 0 15 30 30 0.782 132.228 E94
|
|
|
1506 4 15 30 30 1.141 100.902 E94
|
|
|
1507 4 20 30 30 1.117 95.513 C94
|
|
|
1508 7 20 30 30 1.191 93.909 E94
|
|
|
1509 0 20 30 40 0.769 134.526 E94
|
|
|
1510 1 20 30 67 0.704 138.631 E94
|
|
|
1511 4 22 30 22 1.179 93.007 E94
|
|
|
1512 8 30 30 30 1.230 93.732 E94
|
|
|
1513 0 30 30 40 0.706 145.470 E94
|
|
|
1514 1 30 30 67 0.907 125.792 E94
|
|
|
1515 0 0 34 0 0.000 109.400 0:*-34-* MMFF94 DEF
|
|
|
1516 4 0 34 0 0.000 89.400 4:*-34-* MMFF94 DEF
|
|
|
1517 0 1 34 1 0.862 112.251 C94
|
|
|
1518 0 1 34 2 1.154 109.212 E94
|
|
|
1519 0 1 34 8 1.330 106.399 E94
|
|
|
1520 0 1 34 9 1.166 112.989 E94
|
|
|
1521 0 1 34 10 1.388 104.291 E94
|
|
|
1522 0 1 34 20 1.201 106.135 E94
|
|
|
1523 0 1 34 26 0.913 112.004 E94
|
|
|
1524 0 1 34 36 0.576 111.206 C94
|
|
|
1525 0 1 34 37 1.141 109.045 E94
|
|
|
1526 0 2 34 36 0.694 112.000 #E94
|
|
|
1527 0 8 34 36 0.796 109.753 E94
|
|
|
1528 0 9 34 36 0.793 108.649 E94
|
|
|
1529 0 10 34 36 0.828 108.000 #E94
|
|
|
1530 4 20 34 20 1.448 89.411 E94
|
|
|
1531 0 20 34 36 0.665 112.526 E94
|
|
|
1532 0 22 34 36 0.694 110.000 #E94
|
|
|
1533 0 36 34 36 0.578 107.787 C94
|
|
|
1534 0 36 34 37 0.717 108.668 E94
|
|
|
1535 0 36 34 43 0.840 108.000 #E94
|
|
|
1536 0 0 37 0 0.000 118.800 0:*-37-* MMFF94 DEF
|
|
|
1537 1 0 37 0 0.000 115.900 1:*-37-* MMFF94 DEF
|
|
|
1538 3 0 37 0 0.000 64.700 3::*-37-* MMFF94 DEF
|
|
|
1539 4 0 37 0 0.000 91.800 4:*-37-* MMFF94 DEF
|
|
|
1540 0 1 37 37 0.803 120.419 C94
|
|
|
1541 0 1 37 38 0.992 118.432 E94
|
|
|
1542 0 1 37 58 1.027 116.528 E94
|
|
|
1543 0 1 37 63 0.837 123.024 E94
|
|
|
1544 0 1 37 64 0.821 124.073 E94
|
|
|
1545 0 1 37 69 1.038 115.506 E94
|
|
|
1546 1 2 37 37 0.712 119.695 C94
|
|
|
1547 1 2 37 38 1.029 117.220 E94
|
|
|
1548 1 3 37 37 0.798 114.475 C94
|
|
|
1549 7 3 37 37 1.320 90.784 E94
|
|
|
1550 1 3 37 38 1.109 112.724 E94
|
|
|
1551 1 3 37 58 1.134 111.566 E94
|
|
|
1552 1 3 37 69 1.119 111.916 E94
|
|
|
1553 1 4 37 37 0.906 119.614 E94
|
|
|
1554 1 4 37 38 1.087 114.623 E94
|
|
|
1555 0 5 37 37 0.563 120.571 C94
|
|
|
1556 0 5 37 38 0.693 115.588 C94
|
|
|
1557 0 5 37 58 0.699 113.316 E94
|
|
|
1558 0 5 37 63 0.702 121.238 C94
|
|
|
1559 0 5 37 64 0.523 121.446 C94
|
|
|
1560 0 5 37 69 0.794 111.638 C94
|
|
|
1561 0 5 37 78 0.563 119.432 E94
|
|
|
1562 0 6 37 37 0.968 116.495 C94
|
|
|
1563 0 6 37 38 1.324 115.886 E94
|
|
|
1564 0 6 37 64 1.139 118.868 E94
|
|
|
1565 1 9 37 37 0.974 121.003 E94
|
|
|
1566 1 9 37 38 1.137 117.591 E94
|
|
|
1567 0 10 37 37 1.025 117.918 E94
|
|
|
1568 0 10 37 38 1.088 120.135 E94
|
|
|
1569 0 10 37 58 1.077 120.925 E94
|
|
|
1570 0 11 37 37 1.094 118.065 E94
|
|
|
1571 0 11 37 38 1.223 117.328 E94
|
|
|
1572 0 12 37 37 0.950 118.495 E94
|
|
|
1573 0 12 37 38 1.126 113.859 E94
|
|
|
1574 0 12 37 64 1.076 111.320 E94
|
|
|
1575 0 13 37 37 0.917 118.117 E94
|
|
|
1576 0 14 37 37 0.861 118.045 E94
|
|
|
1577 0 15 37 37 0.755 121.037 C94
|
|
|
1578 0 15 37 38 1.027 119.421 E94
|
|
|
1579 0 15 37 64 0.976 117.125 E94
|
|
|
1580 0 17 37 37 0.930 119.408 E94
|
|
|
1581 0 17 37 38 1.179 110.828 E94
|
|
|
1582 0 17 37 64 0.946 118.357 E94
|
|
|
1583 0 18 37 37 1.029 113.991 X94
|
|
|
1584 0 18 37 38 1.278 106.908 E94
|
|
|
1585 0 18 37 64 0.975 117.029 E94
|
|
|
1586 0 19 37 37 0.660 125.278 E94
|
|
|
1587 0 20 37 37 0.744 129.614 E94
|
|
|
1588 4 20 37 37 1.217 93.425 E94
|
|
|
1589 0 22 37 37 0.805 125.777 E94
|
|
|
1590 3 22 37 37 0.152 64.704 E94
|
|
|
1591 0 22 37 38 0.904 124.494 E94
|
|
|
1592 0 25 37 37 0.718 121.600 E94
|
|
|
1593 0 26 37 37 0.691 122.967 E94
|
|
|
1594 0 34 37 37 1.030 116.423 E94
|
|
|
1595 0 34 37 64 1.074 113.905 E94
|
|
|
1596 0 35 37 37 0.964 131.858 E94
|
|
|
1597 0 35 37 38 1.187 124.980 E94
|
|
|
1598 0 37 37 37 0.669 119.977 C94
|
|
|
1599 1 37 37 37 0.864 122.227 E94
|
|
|
1600 4 37 37 37 1.380 90.193 E94
|
|
|
1601 0 37 37 38 0.596 126.139 C94
|
|
|
1602 1 37 37 38 1.033 117.271 E94
|
|
|
1603 0 37 37 39 1.038 117.619 E94
|
|
|
1604 1 37 37 39 1.078 114.622 E94
|
|
|
1605 0 37 37 40 1.045 121.633 C94
|
|
|
1606 0 37 37 41 0.892 119.572 E94
|
|
|
1607 0 37 37 43 1.013 117.860 X94
|
|
|
1608 0 37 37 45 1.114 112.337 E94
|
|
|
1609 0 37 37 46 0.999 120.038 E94
|
|
|
1610 0 37 37 55 1.002 120.163 E94
|
|
|
1611 0 37 37 56 1.020 117.801 E94
|
|
|
1612 1 37 37 57 0.881 120.932 E94
|
|
|
1613 0 37 37 58 1.014 120.052 E94
|
|
|
1614 1 37 37 58 1.127 112.251 E94
|
|
|
1615 0 37 37 61 1.072 115.515 E94
|
|
|
1616 0 37 37 62 0.941 124.384 E94
|
|
|
1617 0 37 37 63 0.478 111.243 C94
|
|
|
1618 1 37 37 63 0.894 120.190 E94
|
|
|
1619 0 37 37 64 0.423 112.567 C94
|
|
|
1620 1 37 37 64 0.912 118.973 E94
|
|
|
1621 1 37 37 67 1.064 114.980 E94
|
|
|
1622 0 37 37 69 0.872 116.778 C94
|
|
|
1623 1 37 37 69 1.042 116.438 E94
|
|
|
1624 0 37 37 78 0.974 116.439 E94
|
|
|
1625 0 37 37 81 1.034 115.664 E94
|
|
|
1626 1 37 37 81 1.104 111.759 E94
|
|
|
1627 0 38 37 38 0.725 128.938 C94
|
|
|
1628 0 38 37 40 1.024 123.755 E94
|
|
|
1629 0 38 37 43 1.165 115.355 E94
|
|
|
1630 0 38 37 58 0.979 128.362 E94
|
|
|
1631 1 38 37 58 1.257 111.356 E94
|
|
|
1632 0 38 37 62 1.148 118.349 E94
|
|
|
1633 0 38 37 63 1.095 115.386 E94
|
|
|
1634 1 38 37 63 1.076 114.910 E94
|
|
|
1635 0 38 37 64 1.070 116.605 E94
|
|
|
1636 1 38 37 67 1.289 109.610 E94
|
|
|
1637 0 40 37 58 1.103 119.417 E94
|
|
|
1638 0 40 37 63 0.943 122.904 E94
|
|
|
1639 0 40 37 64 0.931 123.541 E94
|
|
|
1640 0 40 37 78 0.931 123.604 E94
|
|
|
1641 0 41 37 58 0.967 120.535 E94
|
|
|
1642 0 45 37 63 1.031 116.781 E94
|
|
|
1643 0 45 37 64 1.156 110.199 E94
|
|
|
1644 0 45 37 69 1.248 111.041 E94
|
|
|
1645 0 58 37 62 1.016 125.987 E94
|
|
|
1646 0 58 37 63 1.152 112.628 E94
|
|
|
1647 0 58 37 64 1.291 106.250 E94
|
|
|
1648 1 58 37 64 1.108 113.166 E94
|
|
|
1649 0 58 37 78 1.188 110.842 E94
|
|
|
1650 0 0 38 0 0.000 113.800 0:*-38-* MMFF94 DEF
|
|
|
1651 0 37 38 37 1.085 115.406 C94
|
|
|
1652 0 37 38 38 1.289 112.016 C94
|
|
|
1653 0 37 38 63 1.230 110.181 E94
|
|
|
1654 0 37 38 64 1.207 111.032 E94
|
|
|
1655 0 37 38 69 1.238 114.692 E94
|
|
|
1656 0 37 38 78 1.118 114.813 E94
|
|
|
1657 0 38 38 38 1.343 118.516 E94
|
|
|
1658 0 0 39 0 0.000 120.700 0:*-39-* MMFF94 DEF
|
|
|
1659 1 0 39 0 0.000 125.400 1:*-39-* MMFF94 DEF
|
|
|
1660 0 1 39 63 0.854 123.380 C94
|
|
|
1661 0 1 39 65 1.111 118.049 E94
|
|
|
1662 1 2 39 63 0.858 130.275 E94
|
|
|
1663 1 2 39 65 0.900 133.220 E94
|
|
|
1664 1 3 39 63 0.900 127.045 E94
|
|
|
1665 1 3 39 65 1.126 118.909 E94
|
|
|
1666 0 6 39 63 1.166 122.985 E94
|
|
|
1667 0 6 39 65 1.396 117.707 E94
|
|
|
1668 0 8 39 63 1.000 124.868 E94
|
|
|
1669 0 8 39 65 1.057 127.145 E94
|
|
|
1670 1 9 39 63 0.981 127.725 E94
|
|
|
1671 1 9 39 65 1.170 122.487 E94
|
|
|
1672 0 10 39 63 1.109 119.788 E94
|
|
|
1673 0 10 39 65 1.118 124.961 E94
|
|
|
1674 0 18 39 63 1.108 117.061 X94
|
|
|
1675 0 23 39 63 0.551 127.770 C94
|
|
|
1676 0 23 39 65 0.752 118.352 C94
|
|
|
1677 0 23 39 78 0.581 124.000 #E94
|
|
|
1678 0 25 39 63 0.667 134.561 E94
|
|
|
1679 0 25 39 65 0.944 118.135 E94
|
|
|
1680 0 37 39 63 0.900 127.009 E94
|
|
|
1681 1 37 39 63 0.922 125.312 E94
|
|
|
1682 1 37 39 65 1.080 121.090 E94
|
|
|
1683 0 40 39 63 0.984 126.832 E94
|
|
|
1684 0 45 39 63 1.056 121.641 E94
|
|
|
1685 0 45 39 65 1.354 112.464 E94
|
|
|
1686 0 63 39 63 1.152 109.599 C94
|
|
|
1687 1 63 39 63 0.887 128.078 E94
|
|
|
1688 0 63 39 64 1.004 120.577 E94
|
|
|
1689 1 63 39 64 0.899 126.936 E94
|
|
|
1690 0 63 39 65 1.284 112.087 C94
|
|
|
1691 1 63 39 65 1.146 117.990 E94
|
|
|
1692 0 63 39 78 1.300 105.800 E94
|
|
|
1693 0 64 39 65 1.007 126.117 E94
|
|
|
1694 0 65 39 65 1.462 116.898 C94
|
|
|
1695 0 0 40 0 0.000 115.000 0:*-40-* MMFF94 DEF
|
|
|
1696 3 0 40 0 0.000 57.800 3::*-40-* MMFF94 DEF
|
|
|
1697 0 1 40 1 1.064 113.703 E94
|
|
|
1698 0 1 40 2 0.998 118.873 E94
|
|
|
1699 0 1 40 3 1.007 118.319 E94
|
|
|
1700 0 1 40 6 1.421 109.742 E94
|
|
|
1701 0 1 40 9 1.203 113.198 E94
|
|
|
1702 0 1 40 10 1.232 111.320 E94
|
|
|
1703 0 1 40 11 1.436 104.665 E94
|
|
|
1704 0 1 40 12 1.202 109.320 E94
|
|
|
1705 0 1 40 20 1.047 114.970 E94
|
|
|
1706 0 1 40 25 0.912 114.483 E94
|
|
|
1707 0 1 40 28 0.689 112.374 C94
|
|
|
1708 0 1 40 30 1.024 118.604 E94
|
|
|
1709 0 1 40 37 0.835 107.349 C94
|
|
|
1710 0 1 40 39 1.254 110.622 E94
|
|
|
1711 0 1 40 40 1.183 114.011 E94
|
|
|
1712 0 1 40 45 1.223 112.226 E94
|
|
|
1713 0 1 40 46 1.025 122.982 E94
|
|
|
1714 0 1 40 63 1.084 114.473 E94
|
|
|
1715 0 1 40 64 1.064 115.483 E94
|
|
|
1716 0 2 40 2 0.997 120.651 E94
|
|
|
1717 0 2 40 3 0.981 121.660 E94
|
|
|
1718 0 2 40 6 1.316 115.626 E94
|
|
|
1719 0 2 40 9 1.118 119.196 E94
|
|
|
1720 0 2 40 10 1.142 117.260 E94
|
|
|
1721 0 2 40 19 0.732 128.087 E94
|
|
|
1722 0 2 40 28 0.767 111.053 C94
|
|
|
1723 0 2 40 37 1.049 117.022 E94
|
|
|
1724 0 2 40 39 1.192 115.106 E94
|
|
|
1725 0 2 40 40 1.060 122.253 E94
|
|
|
1726 0 2 40 63 1.008 120.447 E94
|
|
|
1727 0 3 40 3 0.883 128.240 E94
|
|
|
1728 0 3 40 8 1.259 111.557 E94
|
|
|
1729 0 3 40 9 1.106 119.822 E94
|
|
|
1730 0 3 40 10 1.269 111.261 E94
|
|
|
1731 0 3 40 12 1.146 112.718 E94
|
|
|
1732 0 3 40 15 1.105 117.871 E94
|
|
|
1733 0 3 40 20 1.130 112.139 E94
|
|
|
1734 0 3 40 22 1.072 114.420 E94
|
|
|
1735 0 3 40 25 0.820 121.724 E94
|
|
|
1736 0 3 40 28 0.700 114.808 C94
|
|
|
1737 0 3 40 37 1.056 116.655 E94
|
|
|
1738 0 3 40 40 1.147 117.511 E94
|
|
|
1739 0 3 40 64 1.132 113.602 E94
|
|
|
1740 0 6 40 28 0.889 110.000 #E94
|
|
|
1741 0 8 40 28 0.764 111.915 E94
|
|
|
1742 0 8 40 37 1.216 112.920 E94
|
|
|
1743 0 8 40 63 1.351 108.085 E94
|
|
|
1744 0 9 40 28 0.774 112.549 E94
|
|
|
1745 0 9 40 37 1.236 112.751 E94
|
|
|
1746 0 10 40 28 0.799 109.725 E94
|
|
|
1747 0 10 40 37 1.316 108.686 E94
|
|
|
1748 0 11 40 37 1.546 101.687 E94
|
|
|
1749 0 15 40 15 1.154 121.497 E94
|
|
|
1750 3 22 40 22 0.204 57.777 E94
|
|
|
1751 0 22 40 37 1.066 114.220 E94
|
|
|
1752 0 22 40 63 1.126 112.006 E94
|
|
|
1753 0 25 40 28 0.485 120.000 #E94
|
|
|
1754 0 25 40 37 0.868 117.977 E94
|
|
|
1755 0 26 40 28 0.506 118.000 #E94
|
|
|
1756 0 26 40 37 0.812 122.336 E94
|
|
|
1757 0 28 40 28 0.560 109.160 C94
|
|
|
1758 0 28 40 30 0.656 119.230 E94
|
|
|
1759 0 28 40 37 0.662 110.288 C94
|
|
|
1760 0 28 40 39 0.789 110.951 E94
|
|
|
1761 0 28 40 40 0.782 111.731 E94
|
|
|
1762 0 28 40 45 0.674 120.000 #E94
|
|
|
1763 0 28 40 54 0.738 118.714 E94
|
|
|
1764 0 28 40 63 0.670 116.188 E94
|
|
|
1765 0 28 40 64 0.659 117.057 E94
|
|
|
1766 0 28 40 78 0.618 119.829 E94
|
|
|
1767 0 37 40 37 1.004 119.018 E94
|
|
|
1768 0 37 40 45 1.376 106.579 E94
|
|
|
1769 0 37 40 54 1.394 107.777 E94
|
|
|
1770 0 37 40 63 1.060 116.867 E94
|
|
|
1771 0 45 40 64 1.283 111.332 E94
|
|
|
1772 0 45 40 78 1.410 105.678 E94
|
|
|
1773 0 46 40 64 1.189 116.345 E94
|
|
|
1774 0 0 41 0 0.000 118.300 0:*-41-* MMFF94 DEF
|
|
|
1775 0 1 41 32 1.209 114.689 C94
|
|
|
1776 0 1 41 72 1.024 114.936 X94
|
|
|
1777 0 2 41 32 1.309 115.461 C94
|
|
|
1778 0 3 41 32 1.210 114.810 E94
|
|
|
1779 0 5 41 32 0.912 113.960 C94
|
|
|
1780 0 6 41 72 1.319 113.899 E94
|
|
|
1781 0 9 41 72 1.089 117.795 E94
|
|
|
1782 0 10 41 72 1.039 121.240 E94
|
|
|
1783 0 20 41 32 1.090 120.965 E94
|
|
|
1784 0 22 41 32 1.079 122.748 E94
|
|
|
1785 0 32 41 32 1.181 130.600 C94
|
|
|
1786 0 32 41 37 1.136 118.871 E94
|
|
|
1787 0 32 41 41 1.401 107.694 E94
|
|
|
1788 0 37 41 72 1.035 114.919 E94
|
|
|
1789 0 55 41 72 0.982 123.972 E94
|
|
|
1790 0 62 41 72 1.052 120.425 E94
|
|
|
1791 0 72 41 72 0.912 130.128 X94
|
|
|
1792 0 72 41 80 1.094 112.175 E94
|
|
|
1793 0 0 43 0 0.000 113.300 0:*-43-* MMFF94 DEF
|
|
|
1794 0 1 43 1 1.109 110.353 E94
|
|
|
1795 0 1 43 2 1.052 114.321 E94
|
|
|
1796 0 1 43 3 0.938 121.050 E94
|
|
|
1797 0 1 43 4 0.927 123.204 E94
|
|
|
1798 0 1 43 18 1.116 115.011 X94
|
|
|
1799 0 1 43 25 0.853 115.637 X94
|
|
|
1800 0 1 43 28 0.646 113.739 X94
|
|
|
1801 0 1 43 37 1.083 112.511 E94
|
|
|
1802 0 1 43 45 1.140 115.034 E94
|
|
|
1803 0 1 43 64 1.025 116.188 E94
|
|
|
1804 0 2 43 18 1.227 110.268 E94
|
|
|
1805 0 3 43 18 1.011 121.488 X94
|
|
|
1806 0 3 43 20 1.053 113.913 E94
|
|
|
1807 4 3 43 20 1.327 93.575 E94
|
|
|
1808 0 3 43 28 0.626 117.464 X94
|
|
|
1809 0 4 43 28 0.616 122.000 E94
|
|
|
1810 0 4 43 45 1.253 112.373 E94
|
|
|
1811 0 6 43 18 1.673 104.311 E94
|
|
|
1812 3 6 43 22 0.279 54.827 E94
|
|
|
1813 0 6 43 28 0.868 110.000 #E94
|
|
|
1814 0 6 43 37 1.519 105.833 E94
|
|
|
1815 0 6 43 43 1.603 108.652 E94
|
|
|
1816 0 8 43 18 1.511 104.036 E94
|
|
|
1817 0 8 43 28 0.794 110.320 E94
|
|
|
1818 0 15 43 15 1.558 103.008 E94
|
|
|
1819 0 15 43 18 1.409 108.458 E94
|
|
|
1820 0 17 43 18 1.367 111.904 E94
|
|
|
1821 0 18 43 18 1.144 120.463 E94
|
|
|
1822 0 18 43 20 0.961 123.768 E94
|
|
|
1823 4 18 43 20 1.451 92.867 E94
|
|
|
1824 0 18 43 22 1.171 112.379 E94
|
|
|
1825 0 18 43 28 0.628 116.881 X94
|
|
|
1826 0 18 43 34 1.324 111.347 E94
|
|
|
1827 0 18 43 37 1.185 112.132 X94
|
|
|
1828 0 18 43 43 1.379 109.036 E94
|
|
|
1829 0 18 43 64 1.108 116.279 E94
|
|
|
1830 0 20 43 28 0.626 115.000 #E94
|
|
|
1831 3 22 43 22 0.209 57.032 E94
|
|
|
1832 0 25 43 28 0.468 118.274 X94
|
|
|
1833 0 28 43 28 0.477 112.596 X94
|
|
|
1834 0 28 43 34 0.810 110.000 #E94
|
|
|
1835 0 28 43 37 0.669 113.350 X94
|
|
|
1836 0 28 43 64 0.658 115.293 E94
|
|
|
1837 0 0 44 0 0.000 91.600 0:*-44-* MMFF94 DEF
|
|
|
1838 0 63 44 63 1.962 88.495 C94
|
|
|
1839 0 63 44 65 2.261 94.137 C94
|
|
|
1840 0 63 44 78 1.738 86.270 E94
|
|
|
1841 0 63 44 80 1.748 86.194 E94
|
|
|
1842 0 65 44 65 1.530 101.147 E94
|
|
|
1843 0 65 44 80 1.629 93.534 E94
|
|
|
1844 0 78 44 78 0.903 119.401 E94
|
|
|
1845 0 0 45 0 0.000 116.700 0:*-45-* MMFF94 DEF
|
|
|
1846 0 1 45 32 1.260 118.182 X94
|
|
|
1847 0 2 45 32 1.294 118.082 X94
|
|
|
1848 0 3 45 32 1.343 115.589 E94
|
|
|
1849 0 6 45 32 1.787 111.682 X94
|
|
|
1850 0 8 45 32 1.515 115.695 E94
|
|
|
1851 0 9 45 32 1.339 123.850 E94
|
|
|
1852 0 10 45 32 1.578 112.194 E94
|
|
|
1853 0 20 45 32 1.245 118.893 E94
|
|
|
1854 0 22 45 32 1.293 117.503 E94
|
|
|
1855 0 32 45 32 1.467 128.036 X94
|
|
|
1856 0 32 45 37 1.298 117.857 E94
|
|
|
1857 0 32 45 39 1.715 107.633 E94
|
|
|
1858 0 32 45 40 1.497 116.432 E94
|
|
|
1859 0 32 45 43 1.545 113.711 E94
|
|
|
1860 0 32 45 63 1.335 116.765 E94
|
|
|
1861 0 32 45 64 1.330 116.908 E94
|
|
|
1862 0 32 45 78 1.394 114.962 E94
|
|
|
1863 0 0 46 0 0.000 111.000 0:*-46-* MMFF94 DEF
|
|
|
1864 0 1 46 7 1.440 110.492 X94
|
|
|
1865 0 2 46 7 1.489 112.709 E94
|
|
|
1866 0 7 46 8 1.724 109.817 E94
|
|
|
1867 0 7 46 37 1.519 110.569 E94
|
|
|
1868 0 7 46 40 1.650 111.405 E94
|
|
|
1869 0 0 48 0 0.000 118.400 0:*-48-* MMFF94 DEF
|
|
|
1870 0 3 48 18 1.065 122.928 E94
|
|
|
1871 0 18 48 28 0.736 113.969 X94
|
|
|
1872 0 0 49 0 0.000 111.400 0:*-49-* MMFF94 DEF
|
|
|
1873 0 50 49 50 0.522 111.433 C94
|
|
|
1874 0 0 51 0 0.000 111.400 0:*-51-* MMFF94 DEF
|
|
|
1875 0 3 51 52 0.913 111.360 X94
|
|
|
1876 0 0 53 0 0.000 180.000 0:*-53-* MMFF94 DEF
|
|
|
1877 0 3 53 47 0.574 180.000 E94
|
|
|
1878 0 9 53 47 0.649 180.000 E94
|
|
|
1879 0 0 54 0 0.000 119.500 0:*-54-* MMFF94 DEF
|
|
|
1880 1 0 54 0 0.000 115.700 1:*-54-* MMFF94 DEF
|
|
|
1881 0 1 54 1 0.923 121.439 E94
|
|
|
1882 0 1 54 3 0.707 124.083 C94
|
|
|
1883 0 1 54 36 0.294 122.881 C94
|
|
|
1884 0 3 54 6 1.376 115.398 E94
|
|
|
1885 1 3 54 9 1.128 114.457 E94
|
|
|
1886 0 3 54 36 0.685 119.698 C94
|
|
|
1887 1 3 54 40 1.105 116.439 E94
|
|
|
1888 0 6 54 36 0.826 115.000 #E94
|
|
|
1889 0 9 54 40 1.195 123.403 E94
|
|
|
1890 0 36 54 36 0.300 113.943 C94
|
|
|
1891 0 0 55 0 0.000 120.800 0:*-55-* MMFF94 DEF
|
|
|
1892 0 1 55 1 0.951 119.946 E94
|
|
|
1893 0 1 55 36 0.307 126.448 C94
|
|
|
1894 0 1 55 37 1.032 117.035 E94
|
|
|
1895 0 1 55 57 0.751 120.606 C94
|
|
|
1896 0 1 55 80 0.972 121.082 E94
|
|
|
1897 0 2 55 3 1.041 116.994 E94
|
|
|
1898 0 2 55 36 0.621 120.000 #E94
|
|
|
1899 0 2 55 57 1.047 118.847 E94
|
|
|
1900 0 3 55 9 1.053 121.298 E94
|
|
|
1901 0 3 55 36 0.567 124.000 #E94
|
|
|
1902 0 3 55 57 0.953 123.573 E94
|
|
|
1903 0 3 55 62 1.041 122.163 E94
|
|
|
1904 0 6 55 36 0.833 114.000 #E94
|
|
|
1905 0 6 55 57 1.408 112.958 E94
|
|
|
1906 0 8 55 36 0.656 122.000 #E94
|
|
|
1907 0 8 55 57 1.259 113.209 E94
|
|
|
1908 0 9 55 57 1.001 126.373 E94
|
|
|
1909 0 18 55 36 0.578 125.000 #E94
|
|
|
1910 0 18 55 57 1.054 122.320 E94
|
|
|
1911 0 36 55 36 0.355 117.729 C94
|
|
|
1912 0 36 55 37 0.623 120.405 E94
|
|
|
1913 0 36 55 41 0.485 134.689 E94
|
|
|
1914 0 36 55 57 0.663 119.499 C94
|
|
|
1915 0 36 55 64 0.632 118.000 #E94
|
|
|
1916 0 36 55 80 0.684 115.880 E94
|
|
|
1917 0 37 55 57 1.110 115.816 E94
|
|
|
1918 0 41 55 57 0.911 126.801 E94
|
|
|
1919 0 57 55 62 1.054 123.366 E94
|
|
|
1920 0 57 55 64 1.026 119.465 E94
|
|
|
1921 0 0 56 0 0.000 119.100 0:*-56-* MMFF94 DEF
|
|
|
1922 0 1 56 36 0.472 123.585 C94
|
|
|
1923 0 1 56 57 0.774 119.267 C94
|
|
|
1924 0 2 56 9 1.181 116.311 E94
|
|
|
1925 0 2 56 36 0.582 124.037 E94
|
|
|
1926 0 2 56 57 1.029 118.607 E94
|
|
|
1927 0 3 56 36 0.585 121.521 E94
|
|
|
1928 0 3 56 57 0.885 126.567 E94
|
|
|
1929 0 8 56 36 0.785 111.009 E94
|
|
|
1930 0 8 56 57 1.288 110.357 E94
|
|
|
1931 0 9 56 36 0.683 120.258 E94
|
|
|
1932 0 9 56 57 1.186 115.661 E94
|
|
|
1933 0 36 56 36 0.450 117.534 C94
|
|
|
1934 0 36 56 37 0.602 120.000 #E94
|
|
|
1935 0 36 56 57 0.646 120.649 C94
|
|
|
1936 0 36 56 63 0.579 123.766 E94
|
|
|
1937 0 36 56 80 0.625 120.000 #E94
|
|
|
1938 0 37 56 57 1.058 115.912 E94
|
|
|
1939 0 57 56 63 1.019 118.915 E94
|
|
|
1940 0 0 57 0 0.000 120.900 0:*-57-* MMFF94 DEF
|
|
|
1941 1 0 57 0 0.000 118.100 1:*-57-* MMFF94 DEF
|
|
|
1942 0 1 57 55 1.017 117.865 E94
|
|
|
1943 1 3 57 55 1.085 115.034 E94
|
|
|
1944 0 5 57 55 0.674 116.747 C94
|
|
|
1945 0 6 57 55 1.279 119.257 E94
|
|
|
1946 1 9 57 55 0.980 128.143 E94
|
|
|
1947 0 12 57 55 1.058 118.327 E94
|
|
|
1948 0 15 57 55 0.983 123.646 E94
|
|
|
1949 0 25 57 55 0.790 122.889 E94
|
|
|
1950 1 37 57 55 0.967 121.379 E94
|
|
|
1951 0 55 57 55 0.855 126.476 C94
|
|
|
1952 1 55 57 63 1.016 118.800 E94
|
|
|
1953 1 55 57 64 1.039 117.166 E94
|
|
|
1954 0 56 57 56 1.342 120.010 C94
|
|
|
1955 0 0 58 0 0.000 119.000 0:*-58-* MMFF94 DEF
|
|
|
1956 1 0 58 0 0.000 119.900 1:*-58-* MMFF94 DEF
|
|
|
1957 0 1 58 37 1.003 119.236 E94
|
|
|
1958 0 1 58 64 0.961 121.070 E94
|
|
|
1959 1 3 58 37 0.983 121.506 E94
|
|
|
1960 0 6 58 37 1.371 114.370 E94
|
|
|
1961 0 18 58 37 1.005 120.665 E94
|
|
|
1962 0 36 58 37 0.650 118.713 E94
|
|
|
1963 0 36 58 63 0.650 118.000 #E94
|
|
|
1964 0 36 58 64 0.620 120.051 E94
|
|
|
1965 0 37 58 37 0.996 122.710 E94
|
|
|
1966 1 37 58 37 1.036 118.260 E94
|
|
|
1967 0 37 58 63 1.087 116.989 E94
|
|
|
1968 0 37 58 64 1.061 117.942 E94
|
|
|
1969 0 0 59 0 0.000 105.600 0:*-59-* MMFF94 DEF
|
|
|
1970 0 63 59 63 1.273 106.313 C94
|
|
|
1971 0 63 59 65 1.750 107.755 C94
|
|
|
1972 0 63 59 78 1.713 101.179 E94
|
|
|
1973 0 63 59 80 1.599 105.341 E94
|
|
|
1974 0 65 59 65 1.754 107.683 E94
|
|
|
1975 0 65 59 78 1.644 107.142 E94
|
|
|
1976 0 65 59 82 1.864 103.624 E94
|
|
|
1977 0 0 61 0 0.000 180.000 0:*-61-* MMFF94 DEF
|
|
|
1978 0 1 61 60 0.475 180.000 E94
|
|
|
1979 0 37 61 42 0.536 180.000 E94
|
|
|
1980 0 37 61 60 0.484 180.000 E94
|
|
|
1981 0 0 62 0 0.000 108.300 0:*-62-* MMFF94 DEF
|
|
|
1982 0 1 62 18 1.316 109.273 X94
|
|
|
1983 0 2 62 23 0.817 105.542 X94
|
|
|
1984 0 3 62 3 1.318 106.821 E94
|
|
|
1985 0 3 62 18 1.311 111.144 E94
|
|
|
1986 0 3 62 55 1.528 102.414 E94
|
|
|
1987 0 9 62 18 1.515 107.660 E94
|
|
|
1988 0 18 62 37 1.229 114.618 E94
|
|
|
1989 0 18 62 41 1.366 108.722 E94
|
|
|
1990 0 18 62 63 1.427 106.284 E94
|
|
|
1991 0 18 62 64 1.317 110.366 E94
|
|
|
1992 0 0 63 0 0.000 123.300 0:*-63-* MMFF94 DEF
|
|
|
1993 1 0 63 0 0.000 124.300 1:*-63-* MMFF94 DEF
|
|
|
1994 0 1 63 39 0.935 121.832 E94
|
|
|
1995 0 1 63 44 0.902 122.101 E94
|
|
|
1996 0 1 63 59 1.175 115.253 E94
|
|
|
1997 0 1 63 64 0.737 131.378 E94
|
|
|
1998 0 1 63 66 0.865 127.610 E94
|
|
|
1999 1 2 63 39 1.027 117.864 E94
|
|
|
2000 1 2 63 59 0.987 127.524 E94
|
|
|
2001 1 2 63 64 0.730 133.818 E94
|
|
|
2002 1 2 63 66 0.828 132.383 E94
|
|
|
2003 1 3 63 39 0.900 125.395 E94
|
|
|
2004 1 3 63 44 0.935 120.481 E94
|
|
|
2005 1 3 63 59 1.158 117.219 E94
|
|
|
2006 1 3 63 64 0.766 130.065 E94
|
|
|
2007 1 3 63 66 0.950 123.049 E94
|
|
|
2008 1 4 63 44 0.848 126.602 E94
|
|
|
2009 1 4 63 59 1.211 114.804 E94
|
|
|
2010 1 4 63 64 0.795 127.817 E94
|
|
|
2011 0 5 63 39 0.617 121.127 C94
|
|
|
2012 0 5 63 44 0.393 126.141 C94
|
|
|
2013 0 5 63 59 0.784 114.076 C94
|
|
|
2014 0 5 63 64 0.577 131.721 C94
|
|
|
2015 0 5 63 66 0.643 125.134 C94
|
|
|
2016 0 5 63 78 0.482 130.000 #E94
|
|
|
2017 0 5 63 81 0.588 124.000 #E94
|
|
|
2018 0 6 63 39 1.234 120.509 E94
|
|
|
2019 0 6 63 59 1.564 113.514 E94
|
|
|
2020 0 6 63 64 0.951 131.301 E94
|
|
|
2021 1 9 63 39 1.068 121.741 E94
|
|
|
2022 1 9 63 44 0.963 124.598 E94
|
|
|
2023 1 9 63 64 0.804 134.237 E94
|
|
|
2024 1 9 63 66 0.912 133.020 E94
|
|
|
2025 0 10 63 39 1.084 120.356 E94
|
|
|
2026 0 10 63 44 1.112 115.732 E94
|
|
|
2027 0 10 63 59 1.307 116.218 E94
|
|
|
2028 0 10 63 64 0.867 128.750 E94
|
|
|
2029 0 10 63 66 0.981 127.617 E94
|
|
|
2030 0 12 63 39 1.111 114.439 E94
|
|
|
2031 0 12 63 44 1.035 119.321 E94
|
|
|
2032 0 12 63 64 0.838 126.226 E94
|
|
|
2033 0 12 63 66 0.980 122.280 E94
|
|
|
2034 0 15 63 39 1.064 117.958 E94
|
|
|
2035 0 15 63 44 0.952 125.654 E94
|
|
|
2036 0 15 63 64 0.813 129.284 E94
|
|
|
2037 0 15 63 66 0.962 124.490 E94
|
|
|
2038 0 18 63 44 1.110 116.077 E94
|
|
|
2039 0 18 63 64 0.740 135.028 E94
|
|
|
2040 0 19 63 39 0.647 132.369 E94
|
|
|
2041 0 19 63 64 0.517 141.986 E94
|
|
|
2042 0 25 63 39 0.597 139.439 E94
|
|
|
2043 0 25 63 66 0.776 122.699 E94
|
|
|
2044 0 35 63 59 1.351 124.475 E94
|
|
|
2045 0 35 63 64 0.808 145.098 E94
|
|
|
2046 0 37 63 39 1.011 132.046 C94
|
|
|
2047 1 37 63 39 0.934 123.481 E94
|
|
|
2048 0 37 63 44 0.764 133.930 E94
|
|
|
2049 1 37 63 44 0.915 121.637 E94
|
|
|
2050 0 37 63 59 1.041 124.836 E94
|
|
|
2051 1 37 63 59 1.214 114.211 E94
|
|
|
2052 0 37 63 64 0.679 122.881 C94
|
|
|
2053 1 37 63 64 0.742 131.784 E94
|
|
|
2054 0 37 63 66 0.742 140.668 E94
|
|
|
2055 1 37 63 66 0.871 128.130 E94
|
|
|
2056 0 38 63 39 1.022 124.814 E94
|
|
|
2057 0 38 63 64 0.910 126.513 E94
|
|
|
2058 0 39 63 39 0.910 131.461 E94
|
|
|
2059 1 39 63 39 1.105 119.174 E94
|
|
|
2060 0 39 63 40 1.112 119.261 E94
|
|
|
2061 1 39 63 44 1.144 114.126 E94
|
|
|
2062 0 39 63 45 1.166 115.115 E94
|
|
|
2063 1 39 63 57 0.931 123.222 E94
|
|
|
2064 0 39 63 58 1.042 123.231 E94
|
|
|
2065 1 39 63 63 0.949 122.353 E94
|
|
|
2066 0 39 63 64 0.813 107.255 C94
|
|
|
2067 1 39 63 64 0.943 123.441 E94
|
|
|
2068 0 39 63 66 1.012 110.865 C94
|
|
|
2069 1 39 63 66 1.095 120.834 E94
|
|
|
2070 0 40 63 44 0.943 125.881 E94
|
|
|
2071 0 40 63 59 1.298 117.078 E94
|
|
|
2072 0 40 63 64 0.845 130.865 E94
|
|
|
2073 0 40 63 66 0.940 130.926 E94
|
|
|
2074 0 44 63 45 1.125 114.633 E94
|
|
|
2075 0 44 63 56 1.030 120.178 E94
|
|
|
2076 0 44 63 62 0.991 122.899 E94
|
|
|
2077 1 44 63 63 0.894 123.341 E94
|
|
|
2078 0 44 63 64 0.853 108.480 C94
|
|
|
2079 0 44 63 66 0.854 114.516 C94
|
|
|
2080 0 44 63 72 0.915 129.129 E94
|
|
|
2081 0 44 63 78 1.217 106.254 E94
|
|
|
2082 0 44 63 81 1.278 108.400 E94
|
|
|
2083 0 45 63 59 1.467 108.824 E94
|
|
|
2084 0 45 63 64 0.940 122.725 E94
|
|
|
2085 0 45 63 66 1.164 116.157 E94
|
|
|
2086 0 56 63 66 0.875 134.888 E94
|
|
|
2087 1 57 63 66 0.945 123.246 E94
|
|
|
2088 0 58 63 64 0.965 122.522 E94
|
|
|
2089 0 59 63 64 1.035 110.108 C94
|
|
|
2090 0 59 63 66 1.181 115.592 C94
|
|
|
2091 0 62 63 66 0.976 128.662 E94
|
|
|
2092 1 63 63 64 0.776 129.499 E94
|
|
|
2093 1 63 63 66 0.929 124.689 E94
|
|
|
2094 0 66 63 72 0.911 129.610 E94
|
|
|
2095 0 0 64 0 0.000 121.400 0:*-64-* MMFF94 DEF
|
|
|
2096 1 0 64 0 0.000 121.700 1:*-64-* MMFF94 DEF
|
|
|
2097 0 1 64 63 0.776 128.041 E94
|
|
|
2098 0 1 64 64 0.766 128.061 E94
|
|
|
2099 0 1 64 65 0.963 120.640 E94
|
|
|
2100 0 1 64 66 0.952 120.685 E94
|
|
|
2101 0 1 64 81 1.050 114.735 E94
|
|
|
2102 0 1 64 82 1.013 117.414 E94
|
|
|
2103 1 2 64 63 0.861 122.947 E94
|
|
|
2104 1 2 64 64 0.816 125.433 E94
|
|
|
2105 1 2 64 65 0.907 125.781 E94
|
|
|
2106 1 2 64 66 1.010 118.540 E94
|
|
|
2107 1 2 64 82 0.923 124.473 E94
|
|
|
2108 1 3 64 63 0.828 124.890 E94
|
|
|
2109 1 3 64 64 0.774 128.286 E94
|
|
|
2110 1 3 64 65 0.973 120.954 E94
|
|
|
2111 1 3 64 66 0.949 121.821 E94
|
|
|
2112 1 3 64 81 0.995 118.754 E94
|
|
|
2113 1 4 64 63 0.845 123.889 E94
|
|
|
2114 1 4 64 64 0.804 126.131 E94
|
|
|
2115 1 4 64 65 1.036 117.401 E94
|
|
|
2116 1 4 64 66 1.010 118.254 E94
|
|
|
2117 0 5 64 63 0.501 126.170 C94
|
|
|
2118 0 5 64 64 0.546 127.405 C94
|
|
|
2119 0 5 64 65 0.664 118.412 C94
|
|
|
2120 0 5 64 66 0.699 120.478 C94
|
|
|
2121 0 5 64 78 0.482 127.331 E94
|
|
|
2122 0 5 64 81 0.605 120.000 #E94
|
|
|
2123 0 5 64 82 0.597 122.000 #E94
|
|
|
2124 0 6 64 63 1.112 120.985 E94
|
|
|
2125 0 6 64 64 1.043 123.922 E94
|
|
|
2126 0 6 64 65 1.348 115.506 E94
|
|
|
2127 0 6 64 66 1.156 123.890 E94
|
|
|
2128 1 9 64 64 0.959 120.924 E94
|
|
|
2129 1 9 64 65 1.098 119.529 E94
|
|
|
2130 1 9 64 66 1.013 123.743 E94
|
|
|
2131 0 10 64 63 0.937 123.695 E94
|
|
|
2132 0 10 64 64 0.893 125.735 E94
|
|
|
2133 0 10 64 65 1.016 124.788 E94
|
|
|
2134 0 10 64 66 1.065 121.125 E94
|
|
|
2135 0 12 64 63 0.845 126.259 E94
|
|
|
2136 0 12 64 64 0.869 124.058 E94
|
|
|
2137 0 12 64 65 1.020 120.198 E94
|
|
|
2138 0 12 64 66 0.971 122.900 E94
|
|
|
2139 0 13 64 63 0.845 123.004 E94
|
|
|
2140 0 13 64 64 0.883 120.111 E94
|
|
|
2141 0 15 64 63 0.870 124.581 E94
|
|
|
2142 0 15 64 64 0.882 123.309 E94
|
|
|
2143 0 15 64 65 1.008 121.049 E94
|
|
|
2144 0 15 64 66 0.990 121.826 E94
|
|
|
2145 0 18 64 65 1.065 118.404 E94
|
|
|
2146 0 18 64 66 1.067 118.002 E94
|
|
|
2147 0 37 64 63 0.906 117.966 C94
|
|
|
2148 0 37 64 64 0.854 136.087 C94
|
|
|
2149 1 37 64 64 0.772 128.673 E94
|
|
|
2150 0 37 64 65 0.799 134.844 E94
|
|
|
2151 1 37 64 65 0.942 122.866 E94
|
|
|
2152 0 37 64 66 0.845 130.337 E94
|
|
|
2153 0 37 64 78 0.706 135.432 E94
|
|
|
2154 0 37 64 81 0.917 124.856 E94
|
|
|
2155 0 37 64 82 0.946 123.684 E94
|
|
|
2156 1 37 64 82 1.000 119.086 E94
|
|
|
2157 0 38 64 63 0.988 121.242 E94
|
|
|
2158 0 38 64 64 0.858 129.014 E94
|
|
|
2159 0 38 64 65 0.989 127.335 E94
|
|
|
2160 0 38 64 66 1.022 124.454 E94
|
|
|
2161 0 39 64 64 1.086 114.312 E94
|
|
|
2162 0 39 64 65 1.060 122.481 E94
|
|
|
2163 1 39 64 65 1.204 114.188 E94
|
|
|
2164 1 39 64 66 1.170 115.157 E94
|
|
|
2165 0 40 64 63 0.948 123.538 E94
|
|
|
2166 0 40 64 64 0.928 123.853 E94
|
|
|
2167 0 40 64 65 0.958 129.125 E94
|
|
|
2168 0 40 64 81 1.035 123.154 E94
|
|
|
2169 0 40 64 82 1.183 115.934 E94
|
|
|
2170 0 43 64 63 0.885 126.749 E94
|
|
|
2171 0 43 64 64 0.898 124.876 E94
|
|
|
2172 0 43 64 65 1.024 123.706 E94
|
|
|
2173 0 43 64 66 1.017 123.409 E94
|
|
|
2174 0 45 64 63 0.981 120.063 E94
|
|
|
2175 0 45 64 64 0.921 123.014 E94
|
|
|
2176 0 45 64 65 1.276 110.521 E94
|
|
|
2177 0 45 64 66 1.199 113.371 E94
|
|
|
2178 0 55 64 64 0.907 124.405 E94
|
|
|
2179 0 55 64 65 1.002 125.220 E94
|
|
|
2180 1 57 64 65 1.020 117.950 E94
|
|
|
2181 1 57 64 66 0.959 121.017 E94
|
|
|
2182 0 58 64 63 1.075 115.646 E94
|
|
|
2183 0 58 64 64 0.815 131.812 E94
|
|
|
2184 0 58 64 66 0.978 126.562 E94
|
|
|
2185 0 62 64 64 0.885 126.560 E94
|
|
|
2186 0 62 64 65 1.073 121.703 E94
|
|
|
2187 0 63 64 64 0.866 108.239 C94
|
|
|
2188 1 63 64 64 0.827 124.584 E94
|
|
|
2189 0 63 64 66 1.038 111.621 C94
|
|
|
2190 0 63 64 78 1.172 105.176 E94
|
|
|
2191 0 63 64 81 1.164 110.895 E94
|
|
|
2192 0 63 64 82 1.395 101.902 E94
|
|
|
2193 0 64 64 64 0.967 115.037 E94
|
|
|
2194 0 64 64 65 0.916 113.570 C94
|
|
|
2195 1 64 64 66 1.003 118.067 E94
|
|
|
2196 0 64 64 78 1.194 103.479 E94
|
|
|
2197 0 64 64 82 1.210 108.553 E94
|
|
|
2198 0 65 64 66 1.055 115.369 C94
|
|
|
2199 0 65 64 81 1.168 116.240 E94
|
|
|
2200 0 66 64 66 0.932 129.624 E94
|
|
|
2201 0 0 65 0 0.000 104.500 0:*-65-* MMFF94 DEF
|
|
|
2202 0 39 65 64 1.738 101.550 C94
|
|
|
2203 0 39 65 66 1.589 106.360 C94
|
|
|
2204 0 39 65 82 1.740 101.208 E94
|
|
|
2205 0 44 65 64 1.430 103.829 C94
|
|
|
2206 0 44 65 66 1.366 110.552 E94
|
|
|
2207 0 44 65 78 1.419 104.213 E94
|
|
|
2208 0 59 65 64 1.788 103.452 C94
|
|
|
2209 0 59 65 81 1.774 104.872 E94
|
|
|
2210 0 0 66 0 0.000 106.900 0:*-66-* MMFF94 DEF
|
|
|
2211 0 63 66 64 1.206 103.779 C94
|
|
|
2212 0 63 66 66 1.406 106.735 C94
|
|
|
2213 0 63 66 78 1.339 105.365 E94
|
|
|
2214 0 63 66 81 1.408 106.806 E94
|
|
|
2215 0 64 66 65 1.709 107.658 C94
|
|
|
2216 0 65 66 66 1.932 111.306 C94
|
|
|
2217 0 0 67 0 0.000 119.900 0:*-67-* MMFF94 DEF
|
|
|
2218 1 0 67 0 0.000 116.600 1:*-67-* MMFF94 DEF
|
|
|
2219 0 1 67 3 0.982 120.683 E94
|
|
|
2220 0 1 67 9 1.178 115.581 E94
|
|
|
2221 0 1 67 32 1.233 119.589 E94
|
|
|
2222 0 1 67 67 1.257 111.574 E94
|
|
|
2223 1 2 67 32 1.118 126.320 E94
|
|
|
2224 1 2 67 67 1.231 113.438 E94
|
|
|
2225 0 3 67 23 0.567 128.000 #E94
|
|
|
2226 0 3 67 32 1.290 120.945 E94
|
|
|
2227 1 3 67 37 1.122 113.631 E94
|
|
|
2228 1 9 67 30 1.142 118.899 E94
|
|
|
2229 0 9 67 32 1.325 125.531 E94
|
|
|
2230 1 9 67 37 1.186 115.979 E94
|
|
|
2231 0 23 67 32 0.805 120.000 #E94
|
|
|
2232 1 30 67 32 1.370 114.854 E94
|
|
|
2233 1 32 67 37 1.240 120.019 E94
|
|
|
2234 0 32 67 67 1.504 117.327 E94
|
|
|
2235 1 37 67 67 1.310 110.017 E94
|
|
|
2236 0 0 68 0 0.000 108.800 0:*-68-* MMFF94 DEF
|
|
|
2237 0 1 68 1 1.159 108.238 C94
|
|
|
2238 0 1 68 23 0.772 107.200 C94
|
|
|
2239 0 1 68 32 0.958 110.757 C94
|
|
|
2240 0 23 68 23 0.650 104.892 C94
|
|
|
2241 0 23 68 32 0.659 112.977 C94
|
|
|
2242 0 0 69 0 0.000 120.300 0:*-69-* MMFF94 DEF
|
|
|
2243 0 32 69 37 1.123 121.777 C94
|
|
|
2244 0 32 69 38 1.486 117.217 E94
|
|
|
2245 0 37 69 37 1.223 116.447 C94
|
|
|
2246 0 38 69 38 1.122 125.930 E94
|
|
|
2247 0 31 70 31 0.658 103.978 C94
|
|
|
2248 0 0 73 0 0.000 106.600 0:*-73-* MMFF94 DEF
|
|
|
2249 0 1 73 32 1.590 100.180 X94
|
|
|
2250 0 1 73 72 1.481 96.166 X94
|
|
|
2251 0 32 73 32 1.665 115.012 X94
|
|
|
2252 0 32 73 72 1.326 115.134 X94
|
|
|
2253 0 0 74 0 0.000 113.000 0:*-74-* MMFF94 DEF
|
|
|
2254 0 3 74 7 1.357 113.010 X94
|
|
|
2255 0 0 75 0 0.000 94.900 0:*-75-* MMFF94 DEF
|
|
|
2256 0 1 75 3 1.138 96.779 E94
|
|
|
2257 0 3 75 19 1.044 91.970 E94
|
|
|
2258 0 3 75 71 0.729 95.899 X94
|
|
|
2259 0 0 76 0 0.000 107.600 0:*-76-* MMFF94 DEF
|
|
|
2260 0 76 76 76 1.434 109.889 X94
|
|
|
2261 0 76 76 78 1.493 103.519 X94
|
|
|
2262 0 78 76 78 1.235 109.421 E94
|
|
|
2263 0 0 77 0 0.000 109.500 0:*-77-* MMFF94 DEF
|
|
|
2264 0 32 77 32 1.652 109.472 X94
|
|
|
2265 0 0 78 0 0.000 121.900 0:*-78-* MMFF94 DEF
|
|
|
2266 1 0 78 0 0.000 126.100 1:*-78-* MMFF94 DEF
|
|
|
2267 0 1 78 78 0.744 130.960 E94
|
|
|
2268 0 1 78 81 0.938 121.477 E94
|
|
|
2269 1 3 78 78 0.827 125.468 E94
|
|
|
2270 1 3 78 81 0.922 123.748 E94
|
|
|
2271 0 5 78 76 0.584 123.407 X94
|
|
|
2272 0 5 78 78 0.546 128.000 C94
|
|
|
2273 0 5 78 79 0.617 122.000 #E94
|
|
|
2274 0 5 78 81 0.542 109.881 C94
|
|
|
2275 1 9 78 78 0.863 129.501 E94
|
|
|
2276 1 9 78 81 0.991 125.857 E94
|
|
|
2277 0 37 78 76 0.770 137.282 E94
|
|
|
2278 0 37 78 78 0.803 128.249 E94
|
|
|
2279 0 37 78 81 0.864 128.714 E94
|
|
|
2280 0 38 78 78 0.844 130.617 E94
|
|
|
2281 0 38 78 81 1.023 123.532 E94
|
|
|
2282 0 39 78 64 0.734 138.714 E94
|
|
|
2283 0 39 78 78 1.202 109.426 E94
|
|
|
2284 0 40 78 76 0.930 130.150 E94
|
|
|
2285 0 40 78 78 0.778 135.746 E94
|
|
|
2286 0 40 78 81 1.058 121.251 E94
|
|
|
2287 0 44 78 63 0.677 141.902 E94
|
|
|
2288 0 44 78 64 0.663 142.589 E94
|
|
|
2289 0 44 78 66 0.816 134.701 E94
|
|
|
2290 0 44 78 78 1.089 111.702 E94
|
|
|
2291 0 45 78 76 1.199 114.467 E94
|
|
|
2292 0 45 78 78 0.915 125.050 E94
|
|
|
2293 0 45 78 81 1.216 112.926 E94
|
|
|
2294 0 59 78 64 0.963 128.471 E94
|
|
|
2295 0 59 78 65 1.097 128.375 E94
|
|
|
2296 0 59 78 78 1.443 105.916 E94
|
|
|
2297 0 63 78 64 0.942 117.779 E94
|
|
|
2298 0 64 78 65 0.835 131.530 E94
|
|
|
2299 0 64 78 78 1.038 111.834 E94
|
|
|
2300 0 66 78 78 1.030 118.376 E94
|
|
|
2301 0 76 78 76 1.245 113.179 X94
|
|
|
2302 0 76 78 78 1.159 111.900 E94
|
|
|
2303 0 78 78 78 1.336 99.459 E94
|
|
|
2304 0 78 78 81 1.302 105.130 C94
|
|
|
2305 0 79 78 81 1.217 114.792 E94
|
|
|
2306 0 0 79 0 0.000 103.400 0:*-79-* MMFF94 DEF
|
|
|
2307 0 78 79 81 1.569 102.043 E94
|
|
|
2308 0 79 79 81 1.625 104.857 E94
|
|
|
2309 0 0 80 0 0.000 121.900 0:*-80-* MMFF94 DEF
|
|
|
2310 1 0 80 0 0.000 128.200 1:*-80-* MMFF94 DEF
|
|
|
2311 0 1 80 81 0.864 127.147 E94
|
|
|
2312 1 3 80 81 0.886 128.181 E94
|
|
|
2313 0 5 80 81 0.651 125.682 C94
|
|
|
2314 0 18 80 81 1.032 120.869 E94
|
|
|
2315 0 41 80 81 0.909 125.057 E94
|
|
|
2316 0 44 80 55 0.918 127.755 E94
|
|
|
2317 0 44 80 81 1.184 112.411 E94
|
|
|
2318 0 55 80 59 1.254 120.263 E94
|
|
|
2319 0 55 80 81 0.991 127.612 E94
|
|
|
2320 0 56 80 81 1.003 126.038 E94
|
|
|
2321 0 59 80 81 1.439 112.030 E94
|
|
|
2322 0 81 80 81 1.205 108.609 C94
|
|
|
2323 0 0 81 0 0.000 119.500 0:*-81-* MMFF94 DEF
|
|
|
2324 0 1 81 63 0.996 120.129 E94
|
|
|
2325 0 1 81 64 0.978 119.970 E94
|
|
|
2326 0 1 81 78 0.879 126.535 E94
|
|
|
2327 0 1 81 79 1.144 116.113 E94
|
|
|
2328 0 1 81 80 0.895 126.324 E94
|
|
|
2329 1 2 81 78 0.927 125.080 E94
|
|
|
2330 1 2 81 80 0.895 128.399 E94
|
|
|
2331 1 9 81 78 1.015 124.270 E94
|
|
|
2332 1 9 81 80 1.106 120.028 E94
|
|
|
2333 0 36 81 64 0.522 130.295 E94
|
|
|
2334 0 36 81 66 0.583 128.738 E94
|
|
|
2335 0 36 81 78 0.578 124.658 C94
|
|
|
2336 0 36 81 80 0.575 124.787 C94
|
|
|
2337 0 37 81 64 0.929 122.408 E94
|
|
|
2338 1 37 81 64 0.983 119.722 E94
|
|
|
2339 0 37 81 65 1.184 114.158 E94
|
|
|
2340 1 37 81 65 1.281 110.477 E94
|
|
|
2341 1 37 81 78 0.884 126.208 E94
|
|
|
2342 1 37 81 80 0.940 123.333 E94
|
|
|
2343 0 63 81 64 1.115 114.945 E94
|
|
|
2344 0 64 81 65 1.075 122.099 E94
|
|
|
2345 0 64 81 80 1.143 113.176 E94
|
|
|
2346 0 66 81 80 1.067 122.250 E94
|
|
|
2347 0 78 81 80 0.957 110.556 C94
|
|
|
2348 0 79 81 80 1.379 107.936 E94
|
|
|
2349 0 32 82 59 1.666 114.660 E94
|
|
|
2350 0 32 82 64 1.075 131.706 E94
|
|
|
2351 0 32 82 65 1.238 129.293 E94
|
|
|
2352 0 59 82 64 1.563 105.660 E94
|
|
|
2353 0 64 82 65 1.281 112.955 E94
|
|
|
2354 $
|
