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annotate tools/rdock/data/sf/Tripos52_dihedrals.prm @ 5:a2f9c8a46a4b draft default tip

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planemo upload commit b9501ecca66b6a66c8cb87b945ad5f95181d7790-dirty
author marpiech
date Thu, 06 Oct 2016 07:09:26 -0400
parents 75f2b4087722
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE Dihedral parameters from Tripos 5.2 forcefield
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3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_dihedrals.prm#2 $
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4 ################################################################################
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5 #
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6 # Revision history:
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7 #
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8 # 05 Dec 2003 (DM) Added extra params by analogy, and from COSMIC(90)!
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9 # to cover all GOLD/FLEXX/NA ligands (except sulphonamide params)
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10 # 09 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012
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11 ################################################################################
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12 #
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13 DEFAULT 0.200,+3
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14
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15 SECTION C.1_C.1
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16 *_* 0.000,+1
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17 END_SECTION
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18
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19 SECTION C.1_C.2
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20 *_* 0.000,+1
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21 END_SECTION
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22
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23 SECTION C.2_C.2
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24 *_* 1.424,-2
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25 END_SECTION
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26
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27 SECTION C.1_C.3
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28 *_* 0.000,+1
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29 END_SECTION
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30
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31 SECTION C.2_C.3
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32 *_* 0.120,-3
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33 *_C.2 0.126,+3
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34 *_C.3 0.126,+3
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35 *_H 0.274,+3
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36 O.2_C.3 0.700,-3
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37 C.2_C.2 0.126,-3
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38 C.2_H 0.273,-3
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39 C.3_C.2 0.126,+3
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40 C.3_C.3 0.126,+3
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41 C.3_H 0.274,+3
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42 H_C.2 0.274,+3
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43 H_C.3 0.274,+3
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44 H_H 0.274,+3
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45 C.2_* 0.126,-3
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46 H_* 0.274,+3
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47 C.2_C.3 0.126,-3
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48 END_SECTION
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49
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50 SECTION C.3_C.3
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51 *_* 0.200,+3
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52 C.2_C.2 0.040,+3
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53 C.2_C.3 0.126,+3
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54 C.3_C.2 0.126,+3
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55 C.3_C.3 0.500,+3
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56 *_H 0.320,+3
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57 H_* 0.320,+3
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58 END_SECTION
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59
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60 SECTION C.1_C.ar
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61 *_* 0.000,+1
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62 END_SECTION
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63
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64 SECTION C.2_C.ar
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65 *_* 1.600,-2
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66 END_SECTION
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67
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68 SECTION C.cat_C.ar
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69 *_* 1.600,-2
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70 END_SECTION
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71
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72 SECTION C.3_C.ar
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73 *_* 0.120,-3
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74 END_SECTION
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75
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76 SECTION C.ar_C.ar
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77 *_* 0.600,-2
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78 END_SECTION
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79
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80 SECTION C.1_N.2
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81 *_* 0.000,+1
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82 END_SECTION
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83
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84 SECTION C.2_N.2
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85 *_* 12.00,-2
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86 END_SECTION
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87
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88 SECTION C.3_N.2
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89 *_* 0.400,-3
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90 END_SECTION
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91
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92 SECTION C.ar_N.2
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93 *_* 1.600,-2
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94 END_SECTION
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95
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96 SECTION N.2_N.2
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97 *_* 1.600,-2
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98 END_SECTION
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99
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100 SECTION C.2_N.3
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101 *_* 0.120,-3
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102 END_SECTION
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103
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104 SECTION C.3_N.3
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105 *_* 0.200,+3
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106 END_SECTION
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107
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108 SECTION C.3_N.4
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109 *_* 0.200,+3
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110 END_SECTION
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111
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112 SECTION C.ar_N.3
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113 *_* 0.120,-3
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114 END_SECTION
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115
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116 SECTION C.ar_N.4
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117 *_* 0.120,-3
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118 END_SECTION
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119
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120 SECTION N.3_N.3
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121 *_* 0.200,+3
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122 END_SECTION
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123
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124 SECTION C.2_N.am
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125 *_* 6.460,-2
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126 END_SECTION
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127
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128 SECTION C.3_N.am
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129 *_* 0.200,+3
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130 END_SECTION
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131
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132 SECTION C.ar_N.am
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133 *_* 1.600,-2
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134 END_SECTION
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135
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136 SECTION N.2_N.am
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137 *_* 1.600,-2
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138 END_SECTION
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139
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140 SECTION N.3_N.am
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141 *_* 0.120,-3
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142 END_SECTION
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143
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144 SECTION N.4_N.am
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145 *_* 0.120,-3
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146 END_SECTION
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147
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148 SECTION N.am_N.am
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149 *_* 1.600,-2
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150 END_SECTION
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151
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152 SECTION C.2_N.pl3
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153 *_* 12.00,-2
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154 END_SECTION
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155
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156 SECTION C.3_N.pl3
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157 *_* 0.400,-3
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158 END_SECTION
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159
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160 SECTION C.ar_N.pl3
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161 *_* 1.600,-2
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162 END_SECTION
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163
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164 SECTION N.2_N.pl3
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165 *_* 1.600,-2
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166 END_SECTION
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167
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168 SECTION N.pl3_N.pl3
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169 *_* 1.600,-2
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170 END_SECTION
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171
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172 SECTION C.2_O.3
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173 *_* 5.800,-2
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174 END_SECTION
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175
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176 SECTION C.3_O.3
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177 *_* 1.200,+3
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178 END_SECTION
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179
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180 SECTION C.ar_O.3
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181 *_* 1.200,-2
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182 END_SECTION
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183
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184 SECTION N.2_O.3
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185 *_* 1.000,+2
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186 END_SECTION
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187
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188 SECTION N.3_O.3
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189 *_* 0.200,+3
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190 END_SECTION
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191
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192 SECTION N.am_O.3
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193 *_* 1.000,-2
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194 END_SECTION
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195
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196 SECTION N.pl3_O.3
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197 *_* 1.000,-2
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198 END_SECTION
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199
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200 SECTION C.2_P.3
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201 *_* 1.000,-2
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202 END_SECTION
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203
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204 SECTION C.3_P.3
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205 *_* 0.400,+3
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206 END_SECTION
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207
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208 SECTION C.ar_P.3
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209 *_* 1.000,+3
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210 END_SECTION
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211
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212 SECTION O.3_P.3
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213 *_* 0.400,+3
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214 END_SECTION
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215
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216 SECTION C.2_S.2
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217 *_* 1.000,-2
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218 END_SECTION
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219
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220 SECTION C.3_S.2
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221 *_* 0.400,+3
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222 END_SECTION
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223
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224 SECTION C.ar_S.2
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225 *_* 1.000,+3
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226 END_SECTION
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227
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228 SECTION N.3_S.2
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229 *_* 0.400,+3
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230 END_SECTION
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231
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232 SECTION C.2_S.3
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233 *_* 1.000,-2
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234 END_SECTION
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235
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236 SECTION C.3_S.3
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237 *_* 0.400,+3
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238 END_SECTION
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239
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240 SECTION C.ar_S.3
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241 *_* 1.000,+3
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242 END_SECTION
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243
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244 SECTION S.3_S.3
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245 *_* 4.000,+3
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246 END_SECTION
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247