Mercurial > repos > marcel > caddsuite_mac10_6

annotate CADDSuite-1.5/data/OpenBabel/mmffpbci.par @ 7:bfab27640f5e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:13:59 -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 Partial Bond Charge Incs and Formal-Charge Adj. Factors: 19-MAY-1994
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6 *
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7 * type pbci fcadj Origin/Comment
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8 0 1 0.000 0.000 Fitted default
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9 0 2 -0.135 0.000 Fitted default
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10 0 3 -0.095 0.000 Fitted default
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11 0 4 -0.200 0.000 Fitted default
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12 0 5 -0.023 0.000 Fitted default
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13 0 6 -0.243 0.000 Fitted default
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14 0 7 -0.687 0.000 Fitted default
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15 0 8 -0.253 0.000 Fitted default
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16 0 9 -0.306 0.000 Fitted default
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17 0 10 -0.244 0.000 Fitted default
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18 0 11 -0.317 0.000 Fitted default
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19 0 12 -0.304 0.000 Fitted default
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20 0 13 -0.238 0.000 Fitted default
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21 0 14 -0.208 0.000 Fitted default
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22 0 15 -0.236 0.000 Fitted default
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23 0 16 -0.475 0.000 Fitted default
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24 0 17 -0.191 0.000 Fitted default
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25 0 18 -0.118 0.000 Fitted default
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26 0 19 0.094 0.000 Fitted default
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27 0 20 -0.019 0.000 Fitted default
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28 0 21 0.157 0.000 Fitted default
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29 0 22 -0.095 0.000 Fitted default
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30 0 23 0.193 0.000 Fitted default
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31 0 24 0.257 0.000 Fitted default
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32 0 25 0.012 0.000 Fitted default
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34 0 27 0.094 0.000 Fitted default
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35 0 28 0.058 0.000 Fitted default
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36 0 29 0.207 0.000 Fitted default
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37 0 30 -0.166 0.000 Fitted default
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38 0 31 0.161 0.000 Fitted default
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39 0 32 -0.732 0.500 Fitted default
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40 0 33 0.257 0.000 Fitted default
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41 0 34 -0.491 0.000 Fitted default
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42 0 35 -0.456 0.500 Fitted default
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43 0 36 -0.031 0.000 Fitted default
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44 0 37 -0.127 0.000 Fitted default
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45 0 38 -0.437 0.000 Fitted default
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47 0 40 -0.264 0.000 Fitted default
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48 0 41 0.052 0.000 Fitted default
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49 0 42 -0.757 0.000 Fitted default
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50 0 43 -0.326 0.000 Fitted default
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51 0 44 -0.237 0.000 Fitted default
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52 0 45 -0.260 0.000 Fitted default
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53 0 46 -0.429 0.000 Fitted default
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54 0 47 -0.418 0.000 Fitted default
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55 0 48 -0.525 0.000 Fitted default
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56 0 49 -0.283 0.000 Fitted default
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57 0 50 0.284 0.000 Fitted default
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58 0 51 -1.046 0.000 Fitted default
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59 0 52 -0.546 0.000 Fitted default
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60 0 53 -0.048 0.000 Fitted default
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61 0 54 -0.424 0.000 Fitted default
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62 0 55 -0.476 0.000 Fitted default
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63 0 56 -0.438 0.000 Fitted default
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64 0 57 -0.105 0.000 Fitted default
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65 0 58 -0.488 0.000 Fitted default
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66 0 59 -0.337 0.000 Fitted default
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67 0 60 -0.635 0.000 Fitted default
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68 0 61 -0.265 0.000 Fitted default
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69 0 62 -0.125 0.250 Fitted default
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Marcel Schumann <schumann.marcel@gmail.com>
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70 0 63 -0.180 0.000 Fitted default
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71 0 64 -0.181 0.000 Fitted default
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72 0 65 -0.475 0.000 Fitted default
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73 0 66 -0.467 0.000 Fitted default
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74 0 67 -0.099 0.000 == 69
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75 0 68 -0.135 0.000 Fitted default
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76 0 69 -0.099 0.000 Fitted default
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77 0 70 -0.269 0.000 Fitted default
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78 0 71 -0.071 0.000 Fitted default
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79 0 72 -0.580 0.500 Fitted default
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80 0 73 -0.200 0.000 Fitted default
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81 0 74 -0.301 0.000 Fitted default
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82 0 75 -0.255 0.000 Fitted default
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Marcel Schumann <schumann.marcel@gmail.com>
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83 0 76 -0.568 0.250 Fitted default
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Marcel Schumann <schumann.marcel@gmail.com>
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84 0 77 -0.282 0.000 Fitted default
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Marcel Schumann <schumann.marcel@gmail.com>
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85 0 78 -0.168 0.000 Fitted default
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86 0 79 -0.471 0.000 == (65+66)/2
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87 0 80 -0.144 0.000 Fitted default
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88 0 81 -0.514 0.000 Fitted default
bfab27640f5e CADDSuite version 1.5
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89 0 82 -0.099 0.000 == 69
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90 0 83 0.000 0.000 Unused
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91 0 84 0.000 0.000 Unused
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92 0 85 0.000 0.000 Unused
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93 0 86 0.000 0.000 Unused
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94 0 87 0.000 0.000 Unused
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95 0 88 0.000 0.000 Unused
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96 0 89 0.000 0.000 Unused
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97 0 90 0.000 0.000 Unused
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98 0 91 0.000 0.000 Unused
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Marcel Schumann <schumann.marcel@gmail.com>
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99 0 92 1.000 0.000 Ionic charge
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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100 0 93 1.000 0.000 Ionic charge
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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101 0 94 1.000 0.000 Ionic charge
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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102 0 95 2.000 0.000 Ionic charge
bfab27640f5e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
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103 0 96 2.000 0.000 Ionic charge
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Marcel Schumann <schumann.marcel@gmail.com>
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104 0 97 1.000 0.000 Ionic charge
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105 0 98 2.000 0.000 Ionic charge
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106 $