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annotate CADDSuite-1.5/data/OpenBabel/mmfftor.par @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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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 TORSION PARAMETERS- Rev: 26-OCT-94 Source: MMFF94
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6 * C94 - CORE MMFF94 parameter - from fits to conformational energies
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7 * X94 - EXTD MMFF94 parameter - also from fits to conformational E's
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8 * E94 - EXTD MMFF94 parameter - from empirical rule
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9 * #E94 - Adjusted from empirical rule value
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10 *
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11 * atom types V1 V2 V3 Source
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12 0 0 1 1 0 0.000 0.000 0.300 C94 0:*-1-1-* Def
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13 5 0 1 1 0 0.200 -0.800 1.500 C94 5:*-1-1-* Def
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14 0 1 1 1 1 0.103 0.681 0.332 C94
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15 5 1 1 1 1 0.144 -0.547 1.126 C94
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16 0 1 1 1 2 -0.295 0.438 0.584 C94
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17 0 1 1 1 3 0.066 -0.156 0.143 C94
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18 0 1 1 1 5 0.639 -0.630 0.264 C94
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19 0 1 1 1 6 -0.688 1.757 0.477 C94
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20 5 1 1 1 6 0.000 0.000 0.054 C94
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21 0 1 1 1 8 -1.420 -0.092 1.101 C94
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22 5 1 1 1 8 0.000 -0.158 0.323 C94
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23 0 1 1 1 11 0.593 0.662 1.120 C94
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24 0 1 1 1 12 -0.678 0.417 0.624 C94
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25 0 1 1 1 15 -0.714 0.698 0.000 C94
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26 0 1 1 1 34 -0.647 0.550 0.590 C94
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27 0 2 1 1 5 0.321 -0.411 0.144 C94
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28 0 3 1 1 3 0.443 0.000 -1.140 C94
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29 0 3 1 1 5 -0.256 0.058 0.000 C94
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30 0 3 1 1 6 -0.679 -0.029 0.000 C94
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31 0 5 1 1 5 0.284 -1.386 0.314 C94
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32 0 5 1 1 6 -0.654 1.072 0.279 C94
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33 0 5 1 1 8 -0.744 -1.235 0.337 C94
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34 0 5 1 1 10 0.000 0.000 0.427 C94
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35 0 5 1 1 11 0.000 0.516 0.291 C94
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36 0 5 1 1 12 0.678 -0.602 0.398 C94
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37 0 5 1 1 15 1.142 -0.644 0.367 C94
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38 0 5 1 1 25 0.000 0.000 0.295 X94
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39 0 5 1 1 34 0.692 -0.530 0.278 C94
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40 0 5 1 1 37 0.000 0.000 0.389 C94
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41 0 5 1 1 39 0.000 0.000 0.278 C94
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42 0 5 1 1 41 0.000 0.000 -0.141 C94
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43 0 5 1 1 56 0.000 0.000 0.324 C94
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44 0 5 1 1 68 0.000 0.000 0.136 C94
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45 0 6 1 1 6 0.408 1.397 0.961 C94
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46 5 6 1 1 6 0.313 -1.035 1.631 C94
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47 0 8 1 1 8 1.055 0.834 0.000 C94
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48 0 11 1 1 11 -0.387 -0.543 1.405 C94
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49 0 12 1 1 12 0.000 0.000 0.893 C94
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50 0 15 1 1 15 -0.177 0.000 0.049 C94
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51 0 0 1 2 0 0.000 0.000 0.000 C94 0:*-1-2-* Def
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52 2 0 1 2 0 0.000 0.000 0.000 E94 2:*-1-2-* Def
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53 5 0 1 2 0 0.000 0.000 0.000 C94 5:*-1-2-* Def
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54 0 0 1 2 2 0.000 0.000 -0.650 C94 0:*-1-2=2 Def
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55 5 0 1 2 2 0.000 0.000 -0.650 C94 5:*-1-2=2 Def
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56 0 1 1 2 1 0.419 0.296 0.282 C94
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57 0 1 1 2 2 -0.494 0.274 -0.630 C94
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58 0 1 1 2 5 0.075 0.000 0.358 C94
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59 0 2 1 2 2 -0.293 0.115 -0.508 C94
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60 0 2 1 2 5 0.301 0.104 0.507 C94
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61 0 3 1 2 1 0.565 -0.554 0.234 C94
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62 0 3 1 2 2 -0.577 -0.482 -0.427 C94
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63 0 3 1 2 5 0.082 0.000 0.123 C94
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64 0 5 1 2 1 0.000 -0.184 0.220 C94
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65 0 5 1 2 2 0.501 -0.410 -0.535 C94
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66 2 5 1 2 2 0.000 0.000 0.055 C94
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67 2 5 1 2 3 0.000 0.000 -0.108 C94
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68 0 5 1 2 5 -0.523 -0.228 0.208 C94
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69 2 5 1 2 37 0.000 0.000 0.000 C94
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70 0 6 1 2 1 -0.467 0.000 0.490 C94
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71 0 6 1 2 2 0.425 0.168 -0.875 C94
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72 0 6 1 2 5 0.000 0.136 0.396 C94
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73 0 8 1 2 1 -0.504 0.371 0.557 C94
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74 0 8 1 2 2 0.541 0.539 -1.009 C94
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75 0 8 1 2 5 0.000 0.204 0.464 C94
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76 0 0 1 3 0 0.000 0.400 0.300 C94 0:*-1-3-* Def
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77 2 0 1 3 0 0.000 0.500 0.350 C94 2:*-1-3-* Def
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78 5 0 1 3 0 0.000 0.000 0.000 E94 5:*-1-3-* Def
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79 0 0 1 3 1 0.000 0.000 0.550 C94 0:*-1-3-1 Def
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80 0 0 1 3 5 0.000 0.200 0.700 C94 0:*-1-3-5 Def
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81 0 0 1 3 7 0.000 0.400 0.400 C94 0:*-1-3-7 Def
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82 0 1 1 3 1 0.103 0.177 0.545 C94
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83 0 1 1 3 5 -0.072 0.316 0.674 C94
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84 0 1 1 3 6 -0.117 -0.333 0.202 C94
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85 0 1 1 3 7 0.825 0.139 0.325 C94
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86 0 1 1 3 10 -0.927 1.112 1.388 C94
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87 0 2 1 3 5 0.663 -0.167 0.426 C94
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88 0 2 1 3 7 -0.758 0.112 0.563 C94
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89 0 5 1 3 1 -0.073 0.085 0.531 C94
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90 2 5 1 3 2 0.000 0.000 0.115 C94
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91 2 5 1 3 3 0.000 0.000 0.446 C94
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92 0 5 1 3 5 -0.822 0.501 1.008 C94
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93 0 5 1 3 6 0.000 -0.624 0.330 C94
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94 0 5 1 3 7 0.659 -1.407 0.308 C94
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95 0 5 1 3 10 -0.412 0.693 0.087 C94
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97 0 5 1 3 43 0.000 1.027 0.360 X94
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98 0 5 1 3 51 0.000 1.543 0.350 X94
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99 0 5 1 3 53 0.000 0.501 0.000 X94
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100 0 5 1 3 74 0.000 0.513 -0.344 X94
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101 0 5 1 3 75 0.000 0.511 -0.186 X94
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102 0 6 1 3 6 0.447 0.652 0.318 C94
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103 0 6 1 3 7 -0.395 0.730 -0.139 C94
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104 0 10 1 3 7 0.338 2.772 2.145 C94
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105 0 10 1 3 10 0.548 0.000 1.795 C94
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106 0 0 1 4 0 0.000 0.000 0.000 C94 0:*-1-4-* Def
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107 0 0 1 6 0 0.000 0.000 0.200 C94 0:*-1-6-* Def
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109 0 1 1 6 1 -0.681 0.755 0.755 C94
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110 5 1 1 6 1 0.000 0.243 -0.596 C94
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111 0 1 1 6 3 -0.547 0.000 0.320 C94
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117 0 5 1 6 3 0.572 0.000 -0.304 C94
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118 0 5 1 6 21 0.596 -0.276 0.346 C94
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119 0 5 1 6 25 0.000 0.000 0.061 X94
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120 0 5 1 6 37 0.000 0.000 0.106 C94
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