Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite-1.6/data/OpenBabel/mmffs_tor.par @ 17:25a03362403c draft

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Uploaded
author marcel
date Sat, 15 Dec 2012 13:10:41 -0500
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17
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1 *
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2 * Copyright (c) Merck and Co., Inc., 1994,1995,1996,1997,1998,1999
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3 * All Rights Reserved
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4 *
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5 * MMFF94s TORSION PARAMETERS
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6 * C94 - CORE MMFF94 parameter - from fits to conformational energies
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7 * C94S - CORE MMFF94s parameter - from fits to conformational energies
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8 * X94 - EXTD MMFF94 parameter - also from fits to conformational E's
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9 * E94 - EXTD MMFF94 parameter - from empirical rule
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10 * #E94 - Adjusted from empirical rule value
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11 *
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12 * atom types V1 V2 V3 Source
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13 0 0 1 1 0 0.000 0.000 0.300 C94 0:*-1-1-* Def
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14 5 0 1 1 0 0.200 -0.800 1.500 C94 5:*-1-1-* Def
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15 0 1 1 1 1 0.103 0.681 0.332 C94
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16 5 1 1 1 1 0.144 -0.547 1.126 C94
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17 0 1 1 1 2 -0.295 0.438 0.584 C94
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18 0 1 1 1 3 0.066 -0.156 0.143 C94
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19 0 1 1 1 5 0.639 -0.630 0.264 C94
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20 0 1 1 1 6 -0.688 1.757 0.477 C94
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21 5 1 1 1 6 0.000 0.000 0.054 C94
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22 0 1 1 1 8 -1.420 -0.092 1.101 C94
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23 5 1 1 1 8 0.000 -0.158 0.323 C94
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24 0 1 1 1 11 0.593 0.662 1.120 C94
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25 0 1 1 1 12 -0.678 0.417 0.624 C94
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26 0 1 1 1 15 -0.714 0.698 0.000 C94
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27 0 1 1 1 34 -0.647 0.550 0.590 C94
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28 0 2 1 1 5 0.321 -0.411 0.144 C94
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29 0 3 1 1 3 0.443 0.000 -1.140 C94
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30 0 3 1 1 5 -0.256 0.058 0.000 C94
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31 0 3 1 1 6 -0.679 -0.029 0.000 C94
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32 0 5 1 1 5 0.284 -1.386 0.314 C94
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33 0 5 1 1 6 -0.654 1.072 0.279 C94
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34 0 5 1 1 8 -0.744 -1.235 0.337 C94
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35 0 5 1 1 10 0.000 0.000 0.418 C94S
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36 0 5 1 1 11 0.000 0.516 0.291 C94
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37 0 5 1 1 12 0.678 -0.602 0.398 C94
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38 0 5 1 1 15 1.142 -0.644 0.367 C94
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39 0 5 1 1 25 0.000 0.000 0.295 X94
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40 0 5 1 1 34 0.692 -0.530 0.278 C94
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41 0 5 1 1 37 0.000 0.000 0.389 C94
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42 0 5 1 1 39 0.000 0.000 0.278 C94
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43 0 5 1 1 41 0.000 0.000 -0.141 C94
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44 0 5 1 1 56 0.000 0.000 0.324 C94
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45 0 5 1 1 68 0.000 0.000 0.136 C94
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46 0 6 1 1 6 0.408 1.397 0.961 C94
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47 5 6 1 1 6 0.313 -1.035 1.631 C94
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48 0 8 1 1 8 1.055 0.834 0.000 C94
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49 0 11 1 1 11 -0.387 -0.543 1.405 C94
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50 0 12 1 1 12 0.000 0.000 0.893 C94
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51 0 15 1 1 15 -0.177 0.000 0.049 C94
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52 0 0 1 2 0 0.000 0.000 0.000 C94 0:*-1-2-* Def
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53 2 0 1 2 0 0.000 0.000 0.000 E94 2:*1-2-* Def
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54 5 0 1 2 0 0.000 0.000 0.000 C94 5:*-1-2-* Def
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55 0 0 1 2 2 0.000 0.000 -0.650 C94 0:*-1-2=2 Def
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56 5 0 1 2 2 0.000 0.000 -0.650 C94 5:*-1-2=2 Def
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57 0 1 1 2 1 0.419 0.296 0.282 C94
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58 0 1 1 2 2 -0.494 0.274 -0.630 C94
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59 0 1 1 2 5 0.075 0.000 0.358 C94
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60 0 2 1 2 2 -0.293 0.115 -0.508 C94
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61 0 2 1 2 5 0.301 0.104 0.507 C94
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62 0 3 1 2 1 0.565 -0.554 0.234 C94
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63 0 3 1 2 2 -0.577 -0.482 -0.427 C94
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64 0 3 1 2 5 0.082 0.000 0.123 C94
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65 0 5 1 2 1 0.000 -0.184 0.220 C94
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66 0 5 1 2 2 0.501 -0.410 -0.535 C94
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67 2 5 1 2 2 0.000 0.000 0.055 C94
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68 2 5 1 2 3 0.000 0.000 -0.108 C94
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69 0 5 1 2 5 -0.523 -0.228 0.208 C94
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70 2 5 1 2 37 0.000 0.000 0.000 C94
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71 0 6 1 2 1 -0.467 0.000 0.490 C94
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72 0 6 1 2 2 0.425 0.168 -0.875 C94
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73 0 6 1 2 5 0.000 0.136 0.396 C94
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74 0 8 1 2 1 -0.504 0.371 0.557 C94
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75 0 8 1 2 2 0.541 0.539 -1.009 C94
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76 0 8 1 2 5 0.000 0.204 0.464 C94
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77 0 0 1 3 0 0.000 0.400 0.300 C94 0:*-1-3-* Def
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78 2 0 1 3 0 0.000 0.500 0.350 C94 2:*-1-3-* Def
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79 5 0 1 3 0 0.000 0.000 0.000 E94 5:*1-3-* Def
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80 0 0 1 3 1 0.000 0.000 0.550 C94 0:*-1-3-1 Def
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81 0 0 1 3 5 0.000 0.200 0.700 C94 0:*-1-3-5 Def
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82 0 0 1 3 7 0.000 0.400 0.400 C94 0:*-1-3-7 Def
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83 0 1 1 3 1 0.103 0.177 0.545 C94
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84 0 1 1 3 5 -0.072 0.316 0.674 C94
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85 0 1 1 3 6 -0.117 -0.333 0.202 C94
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86 0 1 1 3 7 0.825 0.139 0.325 C94
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87 0 1 1 3 10 -0.763 1.244 0.986 C94S
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88 0 2 1 3 5 0.663 -0.167 0.426 C94
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89 0 2 1 3 7 -0.758 0.112 0.563 C94
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90 0 5 1 3 1 -0.073 0.085 0.531 C94
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91 2 5 1 3 2 0.000 0.000 0.115 C94
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92 2 5 1 3 3 0.000 0.000 0.446 C94
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93 0 5 1 3 5 -0.822 0.501 1.008 C94
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94 0 5 1 3 6 0.000 -0.624 0.330 C94
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95 0 5 1 3 7 0.659 -1.407 0.308 C94
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96 0 5 1 3 10 -0.687 1.244 0.136 C94S
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97 2 5 1 3 37 0.000 0.000 0.056 C94
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98 0 5 1 3 43 0.000 1.027 0.360 X94
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99 0 5 1 3 51 0.000 1.543 0.350 X94
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100 0 5 1 3 53 0.000 0.501 0.000 X94
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101 0 5 1 3 74 0.000 0.513 -0.344 X94
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102 0 5 1 3 75 0.000 0.511 -0.186 X94
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103 0 6 1 3 6 0.447 0.652 0.318 C94
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104 0 6 1 3 7 -0.395 0.730 -0.139 C94
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105 0 10 1 3 7 0.530 2.905 2.756 C94S
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106 0 10 1 3 10 0.465 -0.241 1.850 C94S
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107 0 0 1 4 0 0.000 0.000 0.000 C94 0:*-1-4-* Def
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108 0 0 1 6 0 0.000 0.000 0.200 C94 0:*-1-6-* Def
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109 5 0 1 6 0 0.000 -0.200 0.400 C94 5:*-1-6-* Def
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110 0 1 1 6 1 -0.681 0.755 0.755 C94
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111 5 1 1 6 1 0.000 0.243 -0.596 C94
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112 0 1 1 6 3 -0.547 0.000 0.320 C94
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113 0 1 1 6 21 0.000 0.270 0.237 C94
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114 0 2 1 6 21 0.102 0.460 -0.128 C94
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115 0 3 1 6 21 -1.652 -1.660 0.283 C94
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116 0 5 1 6 1 0.571 0.319 0.570 C94
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117 0 5 1 6 2 0.000 0.000 0.306 C94
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118 0 5 1 6 3 0.572 0.000 -0.304 C94
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119 0 5 1 6 21 0.596 -0.276 0.346 C94
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120 0 5 1 6 25 0.000 0.000 0.061 X94
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121 0 5 1 6 37 0.000 0.000 0.106 C94
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122 0 5 1 6 45 0.000 0.000 -0.174 X94
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123 0 6 1 6 1 0.229 -0.710 0.722 C94
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124 5 6 1 6 1 0.000 0.000 0.040 C94
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125 0 6 1 6 21 1.488 -3.401 -0.320 C94
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126 0 37 1 6 21 0.712 1.320 -0.507 C94
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127 0 0 1 8 0 0.000 -0.300 0.500 C94 0:*-1-8-* Def
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128 5 0 1 8 0 0.000 0.000 0.297 E94 5:*1-8-* Def
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129 0 1 1 8 1 -0.439 0.786 0.272 C94
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130 5 1 1 8 1 0.115 -0.390 0.658 C94
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131 0 1 1 8 6 -0.608 0.339 1.496 C94
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132 0 1 1 8 23 -0.428 0.323 0.280 C94
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133 0 2 1 8 23 0.594 -0.409 0.155 C94
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134 0 5 1 8 1 0.393 -0.385 0.562 C94
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135 0 5 1 8 6 0.598 -0.158 0.399 C94
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136 0 5 1 8 23 -0.152 -0.440 0.357 C94
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137 0 0 1 9 0 0.000 0.000 0.000 C94 0:*-1-9-* Def
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138 5 0 1 9 0 0.000 0.000 0.000 E94 5:*1-9-* Def
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139 0 5 1 9 3 0.204 -0.335 -0.352 C94
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140 0 5 1 9 53 0.000 0.000 0.097 X94
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141 0 0 1 10 0 0.000 0.000 0.300 C94 0:*-1-10-* Def
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142 5 0 1 10 0 0.000 0.000 0.000 E94 5:*1-10-* Def
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143 0 0 1 10 3 0.000 0.000 1.000 C94 0:*-1-10-3 Def
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144 0 1 1 10 3 -0.884 0.578 0.818 C94S
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145 0 1 1 10 6 0.000 -0.379 0.565 C94S
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146 0 1 1 10 28 0.750 -0.404 0.369 C94S
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147 0 3 1 10 3 3.219 -2.699 1.875 C94S
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148 0 3 1 10 28 0.207 0.461 0.324 C94S
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149 0 5 1 10 1 0.000 0.000 0.706 C94S
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150 0 5 1 10 3 -2.334 1.517 -0.065 C94S
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151 0 5 1 10 6 0.000 0.688 0.665 C94S
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152 0 5 1 10 28 -0.982 -0.207 0.166 C94S
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153 0 0 1 15 0 0.000 0.000 0.400 C94 0:*-1-15-* Def
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154 5 0 1 15 0 0.000 0.000 0.336 E94 5:*1-15-* Def
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155 0 1 1 15 1 -1.047 0.170 0.398 C94
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156 0 1 1 15 15 -1.438 0.263 0.501 C94
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157 0 1 1 15 71 -0.376 -0.133 0.288 C94
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158 0 5 1 15 1 1.143 -0.231 0.447 C94
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160 0 5 1 15 37 0.000 0.000 0.459 C94
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161 0 5 1 15 71 0.229 0.203 0.440 C94
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162 0 0 1 17 0 0.000 0.000 0.350 C94 0:*-1-17-* Def
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163 5 0 1 17 0 0.000 0.000 0.000 E94 5:*1-17-* Def
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164 0 5 1 17 1 0.000 0.000 0.536 X94
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165 0 5 1 17 7 0.000 0.000 0.212 X94
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166 0 0 1 18 0 0.000 0.000 0.100 C94 0:*-1-18-* Def
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167 5 0 1 18 0 0.000 0.000 0.112 E94 5:*1-18-* Def
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168 0 5 1 18 1 0.000 0.000 0.000 X94
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169 0 5 1 18 6 0.000 0.000 0.099 X94
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170 0 5 1 18 32 0.000 0.585 0.388 X94
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171 0 5 1 18 43 0.000 -0.412 0.121 X94
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172 0 5 1 18 48 0.000 0.000 0.195 X94
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173 0 5 1 18 62 0.000 0.000 -0.088 X94
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177 0 5 1 19 6 0.000 0.000 0.176 X94
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178 0 5 1 19 12 0.000 0.000 0.152 X94
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