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6
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1 //
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2 // The parameters int his file are taken from ghemical.
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3 //
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4
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5 // atomtypes and typerules 09.05.2000 (based on Tripos 5.2 and MMFF94)
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6 // [SMARTS] [atomtype id number] [typerule] [description]
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7 //
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8 // must be sorted according to the ELEMENT and COMPLEXITY OF THE TYPERULE!!!
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9
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10 atom [*] FFFF
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11 atom [#1] 0100 (-*) "general hydrogen"
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12 atom [#6] 0600 (-*) "general sp3 carbon"
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13 atom [#6]=* 0601 (=*) "general sp2 carbon"
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14 atom [#6]#* 0602 (#*) "general sp carbon"
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15 atom [#6](=*)=* 0602 (=*,=*) "allenic sp carbon"
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16 atom [c] 0603 (~*,~*) "aromatic sp2 carbon"
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17 //atom [#6^3r3] 0604 ([-*?*-]) "sp3 carbon in a 3-membered ring"
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18 //atom [#6^3r4] 0605 ([-*?*?*-]) "sp3 carbon in a 4-membered ring"
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19 atom [N] 0700 (-*) "general sp3 nitrogen"
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20 atom [N]=* 0701 (=*) "general sp2 nitrogen"
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21 atom [N]#* 0702 (#*) "general sp nitrogen"
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22 atom [n] 0703 (~*,~*) "aromatic sp2 nitrogen"
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23 atom [ND4] 0704 (-*,-*,-*,-*) "ammonium nitrogen"
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24 atom [#7][C]=O 0705 (-C(=O)) "amide nitrogen"
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25 atom [O] 0800 (-*) "general sp3 oxygen"
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26 atom [O]=* 0801 (=*) "general sp2 oxygen"
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27 atom [F]* 0900 (-*) "general fluorine"
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28 atom [P] 0F00 (-*) "general sp3 phosphorus"
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29 atom [S] 1000 (-*) "general sp3 sulphur"
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30 atom [S]=* 1001 (=*) "general sp2 sulphur"
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31 atom [S]=[#8] 1002 (=O) "sulfoxide sulphur"
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32 atom [S](=O)=O 1003 (=O,=O) "sulfone sulphur"
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33 atom [Cl]* 1100 (-*) "general chlorine"
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34 atom [Br]* 2300 (-*) "general bromine"
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35 atom [I]* 3500 (-*) "general iodine"
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36
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37 // bond stretching parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
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38 // [id #1] [id #2] [bondtype] [opt] [fc]
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39 //
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40 // wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
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41 // wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
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42 // wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!!
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43 //
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44 // parameters containing those should be left last since the first matching
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45 // one is chosen. that is, choose normal parameters if there is any matching
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46 // one, and take wildcarded one only if there is no better choice...
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47 //
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48 // [opt] = Å
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49 // [fc] = kcal/(mol * Å^2)
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50
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51 bond 0602 0602 T 1.204 1400.0
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52 bond 0602 0602 S 1.380 700.0
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53 bond 2300 0601 S 1.890 500.0
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54 bond 0602 0601 S 1.440 1340.0
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55 bond 0602 0601 D 1.440 1340.0
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56 bond 0601 0601 D 1.335 1340.0
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57 bond 0601 0601 S 1.470 700.0
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58 bond 0602 0600 S 1.458 640.0
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59 bond 0601 0600 S 1.501 639.0
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60 bond 0600 0600 S 1.540 633.6
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61 bond 2300 0603 S 1.850 500.0
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62 bond 0602 0603 S 1.440 1340.0
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63 bond 0601 0603 S 1.510 1340.0
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64 bond 0600 0603 S 1.525 640.0
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65 bond 0603 0603 C 1.395 1400.0
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66 bond 0603 0603 S 1.480 1000.0
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67 bond 0601 1100 S 1.750 520.0
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68 bond 0600 1100 S 1.767 600.0
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69 bond 0603 1100 S 1.750 513.4
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70 bond 0601 2300 S 1.850 520.0
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71 bond 0600 2300 S 1.867 600.0
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72 bond 0603 2300 S 1.850 513.4
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73 bond 0601 0900 S 1.330 1200.0
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74 bond 0600 0900 S 1.360 600.0
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75 bond 0603 0900 S 1.330 500.0
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76 bond 0602 0100 S 1.056 700.0
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77 bond 0601 0100 S 1.089 692.0
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78 bond 0600 0100 S 1.100 662.4
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79 bond 0603 0100 S 1.084 692.0
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80 bond 0600 3500 S 2.050 490.0 //added 20050225
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81 bond 0601 3500 S 2.050 490.0 //added 20050225
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82 bond 0602 3500 S 2.050 490.0 //added 20050225
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83 bond 0603 3500 S 2.050 490.0
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84 bond 0602 0702 T 1.158 1600.0
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85 bond 0602 0701 S 1.330 1300.0
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86 bond 0602 0701 D 1.330 1300.0
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87 bond 0601 0701 D 1.270 1305.9
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88 bond 0601 0701 S 1.444 1300.0
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89 bond 0600 0701 S 1.440 760.2
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90 bond 0603 0701 S 1.346 1305.9
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91 bond 0701 0701 D 1.346 1305.9
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92 bond 0701 0701 S 1.418 1300.0
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93 bond 0601 0700 S 1.330 1300.0
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94 bond 0600 0700 S 1.470 760.0
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95 bond 0603 0700 S 1.410 720.0
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96 bond 0100 0700 S 1.080 692.0
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97 bond 0601 0704 S 1.330 1300.0
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98 bond 0600 0704 S 1.470 760.0
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99 bond 0603 0704 S 1.410 720.0
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100 bond 0601 0705 S 1.345 870.1
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101 bond 0600 0705 S 1.450 677.6
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102 bond 0603 0705 S 1.416 1090.1
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103 bond 0100 0705 S 1.000 700.0
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104 bond 0701 0705 S 1.440 667.6
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105 bond 0705 0705 S 1.450 744.5
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106 bond 0603 0703 C 1.346 1305.9
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107 bond 0703 0703 C 1.330 1400.0
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108 bond 0601 0801 D 1.220 1555.2
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109 bond 0705 0801 S 1.240 1120.0
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110 bond 0705 0801 D 1.210 680.0
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111 bond 0601 0800 S 1.330 699.8
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112 bond 0600 0800 S 1.430 618.9
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113 bond 0603 0800 S 1.390 700.0
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114 bond 0100 0800 S 0.950 1007.5
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115 bond 0701 0800 S 1.405 1200.0
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116 bond 0705 0800 S 1.400 620.0
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117 bond 0800 0800 S 1.480 1172.2
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118 bond 0600 0F00 S 1.830 407.6
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119 bond 0801 0F00 S 1.490 1400.0
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120 bond 0801 0F00 D 1.490 1400.0
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121 bond 0800 0F00 S 1.600 800.0
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122 bond 0601 1001 D 1.710 400.0
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123 bond 0600 1001 S 1.800 381.6
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124 bond 0603 1001 S 1.740 700.0
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125 bond 0601 1000 S 1.780 360.0
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126 bond 0600 1000 S 1.817 381.6
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127 bond 0603 1000 S 1.770 360.0
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128 bond 0700 1000 S 1.625 360.0
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129 bond 0704 1000 S 1.625 360.0
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130 bond 0801 1000 D 1.450 600.0
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131 bond 1000 1000 S 2.030 600.0
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132 bond 0601 1002 S 1.710 360.0
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133 bond 0600 1002 S 1.800 381.6
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134 bond 0801 1002 D 1.450 600.0
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135 bond 0800 1002 S 1.500 600.0
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136 bond 0600 1003 S 1.800 381.6
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137 bond 0801 1003 D 1.450 600.0
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138 bond 0800 1003 S 1.500 600.0
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139 bond FFFF 0100 S 1.008 700.0
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140
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141 // angle bending parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
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142 // [id #1] [id #2] [id #3] [bt12][bt23] [opt] [fc]
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143 //
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144 // ordering should be made similarly as in parameters1.txt!!!!!!!
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145 // original Tripos 5.2 did not contain the bond types here at all...
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146 //
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147 // [opt] = deg
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148 // [fc] = kcal/(mol * deg^2)
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149
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150 angle 0602 0602 0601 ?? 180.0 0.040
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151 angle 0601 0602 0702 ?? 180.0 0.040
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152 angle 0600 0602 0702 ?? 180.0 0.040
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153 angle 0603 0602 0702 ?? 180.0 0.040
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154 angle 0702 0602 0800 ?? 180.0 0.040
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155 angle 2300 0601 2300 ?? 120.0 0.020
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156 angle 2300 0601 0601 ?? 120.0 0.036
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157 angle 0601 0601 0601 ?? 121.7 0.018
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158 angle 0602 0601 0600 ?? 120.0 0.024
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159 angle 0601 0601 0600 ?? 121.0 0.024
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160 angle 0600 0601 0600 ?? 116.4 0.046
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161 angle 0602 0601 0603 ?? 120.0 0.024
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162 angle 0601 0601 0603 ?? 120.0 0.026
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163 angle 0600 0601 0603 ?? 120.0 0.024
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164 angle 0603 0601 0603 ?? 120.0 0.024
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165 angle 0601 0601 1100 ?? 120.0 0.036
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166 angle 0603 0601 1100 ?? 120.0 0.036
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167 angle 1100 0601 1100 ?? 122.0 0.030
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168 angle 0601 0601 2300 ?? 120.0 0.036
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169 angle 0603 0601 2300 ?? 120.0 0.036
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170 angle 2300 0601 2300 ?? 122.0 0.030
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171 angle 0602 0601 0701 ?? 123.0 0.070
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172 angle 0601 0601 0701 ?? 120.0 0.024
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173 angle 0600 0601 0701 ?? 118.0 0.020
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174 angle 0603 0601 0701 ?? 120.0 0.040
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175 angle 0601 0601 0700 ?? 120.0 0.024
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176 angle 0600 0601 0700 ?? 118.0 0.040
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177 angle 0701 0601 0700 ?? 121.8 0.030
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178 angle 0700 0601 0700 ?? 116.4 0.030
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179 angle 0601 0601 0705 ?? 120.0 0.024
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180 angle 0600 0601 0705 ?? 117.0 0.020
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181 angle 0603 0601 0705 ?? 120.0 0.040
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182 angle 0701 0601 0705 ?? 123.0 0.070
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183 angle 0705 0601 0705 ?? 120.0 0.030
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184 angle 0602 0601 0801 ?? 120.0 0.060
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185 angle 0601 0601 0801 ?? 120.0 0.026
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186 angle 0600 0601 0801 ?? 120.0 0.026
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187 angle 0603 0601 0801 ?? 120.0 0.026
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188 angle 0700 0601 0801 ?? 120.0 0.026
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189 angle 0705 0601 0801 ?? 123.0 0.030
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190 angle 0601 0601 0800 ?? 120.0 0.072
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191 angle 0600 0601 0800 ?? 114.0 0.030
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192 angle 0603 0601 0800 ?? 120.0 0.030
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193 angle 0705 0601 0800 ?? 110.5 0.014
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194 angle 0801 0601 0800 ?? 120.0 0.030
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195 angle 0701 0601 1000 ?? 125.6 0.028
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196 angle 0705 0601 1000 ?? 111.5 0.030
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197 angle 0801 0601 1000 ?? 125.0 0.016
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198 angle 0601 0600 0601 ?? 109.5 0.018
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199 angle 0602 0600 0600 ?? 109.5 0.024
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200 angle 0601 0600 0600 ?? 109.5 0.018
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201 angle 0600 0600 0600 ?? 109.5 0.024
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202 angle 0601 0600 0603 ?? 109.5 0.018
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203 angle 0600 0600 0603 ?? 109.5 0.024
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204 angle 0603 0600 0603 ?? 109.5 0.018
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205 angle 0600 0600 1100 ?? 109.5 0.020
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206 angle 1100 0600 1100 ?? 109.5 0.020
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207 angle 0600 0600 2300 ?? 109.5 0.020
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208 angle 2300 0600 2300 ?? 109.5 0.020
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209 angle 0603 0600 0900 ?? 110.0 0.024
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210 angle 0900 0600 0900 ?? 109.5 0.040
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211 angle 0601 0600 0100 ?? 110.0 0.016
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212 angle 0100 0600 0100 ?? 109.5 0.024
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213 angle 0600 0600 0701 ?? 109.5 0.018
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214 angle 0601 0600 0700 ?? 109.5 0.018
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215 angle 0600 0600 0700 ?? 109.5 0.024
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216 angle 0603 0600 0700 ?? 109.5 0.018
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217 angle 0601 0600 0705 ?? 109.5 0.022
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218 angle 0600 0600 0705 ?? 109.5 0.018
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219 angle 0603 0600 0705 ?? 109.5 0.020
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220 angle 0100 0600 0705 ?? 110.0 0.020
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221 angle 0701 0600 0705 ?? 109.5 0.020
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222 angle 0705 0600 0705 ?? 109.5 0.040
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223 angle 0900 0600 0703 ?? 109.5 0.040
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224 angle 0601 0600 0800 ?? 109.5 0.022
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225 angle 0600 0600 0800 ?? 109.5 0.022
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226 angle 0603 0600 0800 ?? 109.5 0.018
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227 angle 0705 0600 0800 ?? 109.5 0.020
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228 angle 0800 0600 0800 ?? 109.5 0.020
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229 angle 0600 0600 0F00 ?? 112.0 0.014
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230 angle 0601 0600 1001 ?? 109.5 0.018
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231 angle 0600 0600 1001 ?? 109.5 0.018
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232 angle 0705 0600 1001 ?? 109.5 0.040
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233 angle 0601 0600 1000 ?? 107.8 0.018
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234 angle 0600 0600 1000 ?? 107.8 0.018
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235 angle 0603 0600 1000 ?? 107.8 0.018
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236 angle 0705 0600 1000 ?? 109.5 0.024
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237 angle 0800 0600 1000 ?? 107.8 0.020
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238 angle 2300 0603 0603 ?? 120.0 0.036
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239 angle 0601 0603 0603 ?? 120.0 0.024
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240 angle 0600 0603 0603 ?? 120.0 0.024
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241 angle 0603 0603 0603 ?? 120.0 0.024
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242 angle 0603 0603 1100 ?? 120.0 0.036
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243 angle 0603 0603 2300 ?? 120.0 0.036
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244 angle 0603 0603 0900 ?? 120.0 0.036
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245 angle 0603 0603 3500 ?? 120.0 0.036
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246 angle 0600 0603 0701 ?? 120.0 0.040
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247 angle 0603 0603 0701 ?? 120.0 0.040
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248 angle 0701 0603 0701 ?? 120.0 0.040
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249 angle 0603 0603 0700 ?? 120.0 0.062
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250 angle 0600 0603 0705 ?? 120.0 0.040
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251 angle 0603 0603 0705 ?? 120.0 0.062
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252 angle 0701 0603 0705 ?? 118.0 0.040
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253 angle 0705 0603 0705 ?? 120.0 0.030
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254 angle 0601 0603 0703 ?? 120.0 0.040
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255 angle 0600 0603 0703 ?? 120.0 0.040
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256 angle 0603 0603 0703 ?? 120.0 0.024
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257 angle 0705 0603 0703 ?? 118.0 0.040
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258 angle 0600 0603 0800 ?? 120.0 0.040
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259 angle 0603 0603 0800 ?? 120.0 0.062
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260 angle 0603 0603 1001 ?? 120.0 0.062
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261 angle 0603 0603 1000 ?? 120.0 0.062
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262 angle 0602 0701 0601 ?? 120.0 0.040
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263 angle 0601 0701 0601 ?? 123.0 0.080
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264 angle 0601 0701 0600 ?? 110.0 0.082
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265 angle 0601 0701 0603 ?? 123.0 0.080
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266 angle 0600 0701 0603 ?? 110.0 0.082
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267 angle 0603 0701 0603 ?? 120.0 0.040
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268 angle 0601 0701 0701 ?? 112.0 0.044
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269 angle 0600 0701 0701 ?? 118.0 0.040
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270 angle 0603 0701 0701 ?? 118.0 0.040
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271 angle 0601 0701 0705 ?? 120.0 0.044
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272 angle 0601 0701 0800 ?? 105.0 0.044
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273 angle 0601 0700 0600 ?? 110.0 0.040
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274 angle 0600 0700 0600 ?? 109.5 0.018
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275 angle 0600 0700 0603 ?? 118.0 0.040
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276 angle 0603 0700 0603 ?? 118.0 0.040
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277 angle 0600 0700 1001 ?? 109.5 0.040
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278 angle 0600 0704 0600 ?? 109.5 0.018
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279 angle 0601 0705 0601 ?? 120.0 0.018
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280 angle 0601 0705 0600 ?? 118.0 0.044
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281 angle 0600 0705 0600 ?? 122.0 0.040
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282 angle 0601 0705 0603 ?? 120.0 0.052
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283 angle 0600 0705 0603 ?? 118.0 0.044
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284 angle 0603 0705 0603 ?? 120.0 0.044
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285 angle 0601 0705 0100 ?? 119.0 0.016
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286 angle 0600 0705 0100 ?? 117.0 0.020
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287 angle 0601 0705 0701 ?? 120.0 0.018
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288 angle 0600 0705 0701 ?? 120.0 0.024
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289 angle 0603 0705 0701 ?? 109.5 0.044
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290 angle 0601 0705 0705 ?? 120.0 0.018
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291 angle 0600 0705 0705 ?? 120.0 0.024
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292 angle 0603 0705 0705 ?? 120.0 0.052
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293 angle 0601 0705 0801 ?? 120.0 0.024
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294 angle 0600 0705 0801 ?? 120.0 0.020
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295 angle 0603 0705 0801 ?? 120.0 0.024
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296 angle 0801 0705 0801 ?? 120.0 0.020
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297 angle 0603 0703 0603 ?? 120.0 0.040
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298 angle 0601 0800 0601 ?? 110.0 0.020
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299 angle 0601 0800 0600 ?? 109.5 0.044
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300 angle 0600 0800 0600 ?? 109.5 0.044
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301 angle 0601 0800 0603 ?? 110.0 0.020
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302 angle 0600 0800 0603 ?? 110.0 0.020
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303 angle 0603 0800 0603 ?? 110.0 0.020
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304 angle 0601 0800 0701 ?? 108.5 0.044
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305 angle 0600 0800 0800 ?? 103.9 0.094
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306 angle 0600 0800 0F00 ?? 120.0 0.010
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307 angle 0801 0F00 0801 ?? 109.5 0.020
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308 angle 0801 0F00 0800 ?? 109.5 0.020
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309 angle 0800 0F00 0800 ?? 109.5 0.020
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310 angle 0600 1001 0700 ?? 111.0 0.040
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311 angle 0603 1001 0700 ?? 111.0 0.040
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312 angle 0601 1000 0600 ?? 94.3 0.022
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313 angle 0600 1000 0600 ?? 98.0 0.020
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314 angle 0603 1000 0603 ?? 97.5 0.062
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315 angle 0603 1000 1000 ?? 102.9 0.060
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316 angle 0801 1003 0801 ?? 118.0 0.040
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317 angle FFFF 0601 0100 ?? 120.0 0.012
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318 angle FFFF 0600 0100 ?? 109.5 0.016
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319 angle FFFF 1002 0801 ?? 107.0 0.040
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320 angle FFFF 1003 0801 ?? 107.0 0.040
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321 angle FFFF 0602 FFFF ?? 180.0 0.040
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322 angle FFFF 0601 FFFF ?? 120.0 0.024
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323 angle FFFF 0600 FFFF ?? 109.5 0.020
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324 angle FFFF 0603 FFFF ?? 120.0 0.024
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325 angle FFFF 0702 FFFF ?? 180.0 0.080
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326 angle FFFF 0701 FFFF ?? 120.0 0.040
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327 angle FFFF 0700 FFFF ?? 109.5 0.040
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328 angle FFFF 0704 FFFF ?? 109.5 0.010
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329 angle FFFF 0705 FFFF ?? 120.0 0.020
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330 angle FFFF 0703 FFFF ?? 120.0 0.020
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331 angle FFFF 0800 FFFF ?? 109.5 0.020
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332 angle FFFF 0F00 FFFF ?? 109.5 0.020
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333 angle FFFF 1001 FFFF ?? 110.5 0.040
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334 angle FFFF 1000 FFFF ?? 97.0 0.020
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335
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336 // torsion parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
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337 // [id #1] [id #2] [id #3] [id #4] [bt12][bt23][bt34] [k] [n] [s]
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338 //
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339 // ordering should be made similarly as in parameters1.txt!!!!!!!
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340 // original Tripos 5.2 did not contain all these bond types here...
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341 //
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342 // [k] = kcal/mol (rotational barrier ???)
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343
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344 torsion 0801 0601 0600 0600 ?S? 0.700 - 3.0
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345 torsion 0601 0600 0600 0601 ?S? 0.040 + 3.0
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346 torsion 0601 0600 0600 0600 ?S? 0.126 + 3.0
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347 torsion 0600 0600 0600 0600 ?S? 0.500 + 3.0
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348 torsion 0601 0601 0600 0601 ?S? 0.126 - 3.0
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349 torsion 0601 0601 0600 0100 ?S? 0.273 - 3.0
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350 torsion 0600 0601 0600 0601 ?S? 0.126 + 3.0
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351 torsion 0600 0601 0600 0600 ?S? 0.126 + 3.0
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352 torsion 0600 0601 0600 0100 ?S? 0.274 + 3.0
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353 torsion 0100 0601 0600 0601 ?S? 0.274 + 3.0
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354 torsion 0100 0601 0600 0600 ?S? 0.274 + 3.0
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355 torsion 0100 0601 0600 0100 ?S? 0.274 + 3.0
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356 torsion 0601 0601 0600 0600 ?S? 0.126 - 3.0
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357 torsion FFFF 0601 0600 0601 ?S? 0.126 + 3.0
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358 torsion FFFF 0601 0600 0600 ?S? 0.126 + 3.0
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359 torsion FFFF 0601 0600 0100 ?S? 0.274 + 3.0
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360 torsion FFFF 0600 0600 0100 ?S? 0.320 + 3.0
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361 torsion 0601 0601 0600 FFFF ?S? 0.126 - 3.0
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362 torsion 0600 0601 0600 FFFF ?S? 0.126 + 3.0
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363 torsion 0100 0601 0600 FFFF ?S? 0.274 + 3.0
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364 torsion FFFF 0602 0602 FFFF ?T? 0.000 + 1.0
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365 torsion FFFF 0602 0602 FFFF ?S? 0.000 + 1.0
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366 torsion FFFF 0602 0601 FFFF ?S? 0.000 + 1.0
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367 torsion FFFF 0602 0601 FFFF ?D? 0.000 + 1.0
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368 torsion FFFF 0601 0601 FFFF ?D? 12.500 - 2.0
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369 torsion FFFF 0601 0601 FFFF ?S? 1.424 - 2.0
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370 torsion FFFF 0602 0600 FFFF ?S? 0.000 + 1.0
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371 torsion FFFF 0601 0600 FFFF ?S? 0.120 - 3.0
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372 torsion FFFF 0600 0600 FFFF ?S? 0.200 + 3.0
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373 torsion FFFF 0602 0603 FFFF ?S? 0.000 + 1.0
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374 torsion FFFF 0601 0603 FFFF ?S? 1.600 - 2.0
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375 torsion FFFF 0600 0603 FFFF ?S? 0.120 - 3.0
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376 torsion FFFF 0603 0603 FFFF ?C? 2.000 - 2.0
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377 torsion FFFF 0603 0603 FFFF ?S? 0.600 - 2.0
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378 torsion FFFF 0602 0701 FFFF ?S? 0.000 + 1.0
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379 torsion FFFF 0602 0701 FFFF ?D? 0.000 + 1.0
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380 torsion FFFF 0601 0701 FFFF ?D? 12.000 - 2.0
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381 torsion FFFF 0601 0701 FFFF ?S? 12.000 - 2.0
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382 torsion FFFF 0600 0701 FFFF ?S? 0.400 - 3.0
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383 torsion FFFF 0603 0701 FFFF ?S? 1.600 - 2.0
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384 torsion FFFF 0701 0701 FFFF ?D? 1.600 - 2.0
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385 torsion FFFF 0701 0701 FFFF ?S? 1.600 - 2.0
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386 torsion FFFF 0601 0700 FFFF ?S? 0.120 - 3.0
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387 torsion FFFF 0600 0700 FFFF ?S? 0.200 + 3.0
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388 torsion FFFF 0603 0700 FFFF ?S? 0.120 - 3.0
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389 torsion FFFF 0700 0700 FFFF ?S? 0.200 + 3.0
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390 torsion FFFF 0601 0705 FFFF ?S? 6.460 - 2.0
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391 torsion FFFF 0600 0705 FFFF ?S? 0.200 + 3.0
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392 torsion FFFF 0603 0705 FFFF ?S? 1.600 - 2.0
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393 torsion FFFF 0701 0705 FFFF ?S? 1.600 - 2.0
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394 torsion FFFF 0700 0705 FFFF ?S? 0.120 - 3.0
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395 torsion FFFF 0705 0705 FFFF ?S? 1.600 - 2.0
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396 torsion FFFF 0603 0703 FFFF ?C? 1.600 - 2.0
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397 torsion FFFF 0601 0800 FFFF ?S? 5.800 - 2.0
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398 torsion FFFF 0600 0800 FFFF ?S? 1.200 + 3.0
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399 torsion FFFF 0603 0800 FFFF ?S? 1.200 - 2.0
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400 torsion FFFF 0701 0800 FFFF ?S? 1.000 + 2.0
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401 torsion FFFF 0700 0800 FFFF ?S? 0.200 + 3.0
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402 torsion FFFF 0601 0F00 FFFF ?S? 1.000 - 2.0
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403 torsion FFFF 0600 0F00 FFFF ?S? 0.400 + 3.0
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404 torsion FFFF 0603 0F00 FFFF ?S? 1.000 + 3.0
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405 torsion FFFF 0800 0F00 FFFF ?S? 0.400 + 3.0
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406 torsion FFFF 0601 1001 FFFF ?D? 1.000 - 2.0
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407 torsion FFFF 0600 1001 FFFF ?S? 0.400 + 3.0
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408 torsion FFFF 0603 1001 FFFF ?S? 1.000 + 3.0
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409 torsion FFFF 0700 1001 FFFF ?S? 0.400 + 3.0
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410 torsion FFFF 0601 1000 FFFF ?S? 1.000 - 2.0
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411 torsion FFFF 0600 1000 FFFF ?S? 0.400 + 3.0
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412 torsion FFFF 0603 1000 FFFF ?S? 1.000 + 3.0
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413 torsion FFFF 1000 1000 FFFF ?S? 4.000 + 3.0
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414
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415 // lenjon-parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
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416 // [id] [r] [k]
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417 //
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418 // [r] = Å
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419 // [k] = kcal/mol
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420
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421 vdw 0100 1.50 0.042
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422 vdw 0600 1.70 0.107
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423 vdw 0601 1.70 0.107
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424 vdw 0602 1.70 0.107
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425 vdw 0603 1.70 0.107
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426 vdw 0604 1.70 0.107
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427 vdw 0605 1.70 0.107
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428 vdw 0700 1.55 0.095
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429 vdw 0701 1.55 0.095
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430 vdw 0702 1.55 0.095
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431 vdw 0703 1.55 0.095
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432 vdw 0704 1.55 0.095
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433 vdw 0705 1.55 0.095
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434 vdw 0800 1.52 0.116
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435 vdw 0801 1.52 0.116
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436 vdw 0900 1.47 0.109
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437 vdw 0F00 1.80 0.314
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438 vdw 1000 1.80 0.314
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439 vdw 1001 1.80 0.314
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440 vdw 1002 1.80 0.314
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441 vdw 1003 1.80 0.314
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442 vdw 1100 1.75 0.314
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443 vdw 2300 1.85 0.434
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444 vdw 3500 1.98 0.623
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445 vdw FFFF 1.50 0.042
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446
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447 // atomic charge parameters 09.05.2000 (based on Tripos 5.2 and MMFF94)
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448 // [id #1] [id #2] [delta]
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449 //
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450 // THE NUMERICAL VALUES HERE ARE NOT PROPERLY CHECKED!!!
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451 //
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452 // sign of [delta] is inverted if order of atoms is switched...
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453 // sign of [delta] is inverted if order of atoms is switched...
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454 // sign of [delta] is inverted if order of atoms is switched...
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455
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456 charge 0601 0100 S +0.100
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457 charge 0602 0100 S +0.200
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458 charge 0603 0100 S +0.100
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459 charge 0604 0100 S +0.050
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460 charge 0700 0100 S +0.100
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461 charge 0701 0100 S +0.200
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462 charge 0702 0100 S +0.250
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463 charge 0703 0100 S +0.250
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464 charge 0704 0100 S +0.200
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465 charge 0705 0100 S +0.150
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466 charge 0800 0100 S +0.250
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467 charge 0801 0601 D +0.100
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468 charge 0900 0100 S +0.500
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469 charge 0900 0600 S +0.125
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470 charge 1002 0801 D +0.200
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471 charge 1003 0801 D +0.200
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472 charge 1100 0600 S +0.150
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473 charge 2300 0600 S +0.175
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474 charge 3500 0600 S +0.200
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475
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476
|
