265 lines
8.9 KiB
Plaintext
265 lines
8.9 KiB
Plaintext
##A Weak PE Chain of N=80
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160 atoms
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79 bonds
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5 atom types
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1 bond types
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-50 50 xlo xhi
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-50 50 ylo yhi
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-50 50 zlo zhi
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Masses
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1 1.0
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2 1.0
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3 1.0
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4 1.0
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5 1.0
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Atoms
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# atom_id molecule_id atom_type charge x y z
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1 1 1 -1 0 0 -48.37753795169063
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2 1 1 -1 0 0 -47.255075903381254
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3 1 1 -1 0 0 -46.13261385507188
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4 1 1 -1 0 0 -45.01015180676251
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5 1 1 -1 0 0 -43.887689758453135
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6 1 1 -1 0 0 -42.76522771014376
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7 1 1 -1 0 0 -41.64276566183439
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8 1 1 -1 0 0 -40.520303613525016
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9 1 1 -1 0 0 -39.39784156521564
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10 1 1 -1 0 0 -38.27537951690627
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11 1 1 -1 0 0 -37.1529174685969
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12 1 1 -1 0 0 -36.030455420287524
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13 1 1 -1 0 0 -34.90799337197815
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14 1 1 -1 0 0 -33.78553132366878
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15 1 1 -1 0 0 -32.663069275359405
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16 1 1 -1 0 0 -31.54060722705003
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17 1 1 -1 0 0 -30.41814517874066
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18 1 1 -1 0 0 -29.295683130431286
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19 1 1 -1 0 0 -28.173221082121913
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20 1 1 -1 0 0 -27.05075903381254
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21 1 1 -1 0 0 -25.928296985503167
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22 1 1 -1 0 0 -24.805834937193794
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23 1 1 -1 0 0 -23.68337288888442
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24 1 1 -1 0 0 -22.560910840575048
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25 1 1 -1 0 0 -21.438448792265675
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26 1 1 -1 0 0 -20.3159867439563
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27 1 1 -1 0 0 -19.19352469564693
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28 1 1 -1 0 0 -18.071062647337556
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29 1 1 -1 0 0 -16.948600599028183
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30 1 1 -1 0 0 -15.82613855071881
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31 1 1 -1 0 0 -14.703676502409436
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32 1 1 -1 0 0 -13.581214454100063
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33 1 1 -1 0 0 -12.45875240579069
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34 1 1 -1 0 0 -11.336290357481317
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35 1 1 -1 0 0 -10.213828309171944
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36 1 1 -1 0 0 -9.091366260862571
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37 1 1 -1 0 0 -7.968904212553198
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38 1 1 -1 0 0 -6.846442164243825
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39 1 1 -1 0 0 -5.723980115934452
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40 1 1 -1 0 0 -4.601518067625079
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41 1 1 -1 0 0 -3.4790560193157063
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42 1 1 -1 0 0 -2.3565939710063333
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43 1 1 -1 0 0 -1.2341319226969603
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44 1 1 -1 0 0 -0.11166987438758724
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45 1 1 -1 0 0 1.0107921739217858
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46 1 1 -1 0 0 2.133254222231159
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47 1 1 -1 0 0 3.255716270540532
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48 1 1 -1 0 0 4.378178318849905
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49 1 1 -1 0 0 5.500640367159278
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50 1 1 -1 0 0 6.623102415468651
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51 1 1 -1 0 0 7.745564463778024
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52 1 1 -1 0 0 8.868026512087397
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53 1 1 -1 0 0 9.99048856039677
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54 1 1 -1 0 0 11.112950608706143
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55 1 1 -1 0 0 12.235412657015516
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56 1 1 -1 0 0 13.357874705324889
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57 1 1 -1 0 0 14.480336753634262
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58 1 1 -1 0 0 15.602798801943635
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59 1 1 -1 0 0 16.725260850253008
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60 1 1 -1 0 0 17.84772289856238
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61 1 1 -1 0 0 18.970184946871754
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62 1 1 -1 0 0 20.092646995181127
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63 1 1 -1 0 0 21.2151090434905
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64 1 1 -1 0 0 22.337571091799873
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65 1 1 -1 0 0 23.460033140109246
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66 1 1 -1 0 0 24.58249518841862
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67 1 1 -1 0 0 25.704957236727992
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68 1 1 -1 0 0 26.827419285037365
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69 1 1 -1 0 0 27.949881333346738
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70 1 1 -1 0 0 29.07234338165611
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71 1 1 -1 0 0 30.194805429965484
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72 1 1 -1 0 0 31.317267478274857
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73 1 1 -1 0 0 32.43972952658423
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74 1 1 -1 0 0 33.5621915748936
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75 1 1 -1 0 0 34.684653623202976
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76 1 1 -1 0 0 35.80711567151235
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77 1 1 -1 0 0 36.92957771982172
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78 1 1 -1 0 0 38.052039768131095
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79 1 1 -1 0 0 39.17450181644047
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80 1 1 -1 0 0 40.29696386474984
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81 0 2 1 -27.886422274724097 27.72001798427955 38.68169635811057
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82 0 2 1 29.812255760623188 17.871838747003693 -29.094648426460257
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83 0 2 1 -13.23881351410531 13.28123966828678 -24.422176415560116
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84 0 2 1 4.9465650593939685 -37.7521903558826 -15.115417767729575
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85 0 2 1 34.82527943387106 29.457664434004897 -25.565595338061254
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86 0 2 1 46.35660570786446 -7.161776614070412 -20.2471250527001
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87 0 2 1 39.20854546781531 34.96815569014278 13.893531822586723
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88 0 2 1 -7.797240698180197 0.07861219105048889 48.686453603015224
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89 0 2 1 43.92391845355516 -39.42362941705827 22.448930565867585
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90 0 2 1 -40.371744364329984 -17.743039071967246 -15.08153047835009
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91 0 2 1 -21.573165497710058 -0.5844447399891948 -45.73596994149077
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92 0 2 1 -19.882394451769102 -7.392447895357577 30.733607063808876
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93 0 2 1 -17.393031309514107 26.882975097407467 -47.64059480000892
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94 0 2 1 25.652222561671735 1.0229206994719107 -14.959030208952043
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95 0 2 1 26.075045766879313 19.902341017250052 46.70284805469666
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96 0 2 1 39.91980369168496 0.753749460187592 -26.203575929573407
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97 0 2 1 13.777613371273958 7.112171629839359 -33.5270487721399
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98 0 2 1 18.944534687271826 20.090215089875286 -34.381335468790574
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99 0 2 1 -23.801856387842435 -42.275962146864586 -8.322936238250279
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100 0 2 1 -31.386991395893826 29.83894468611787 8.937114269513422
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101 0 2 1 -41.07090001085809 49.59339931450579 6.666864232174753
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102 0 2 1 -46.58911504232167 -32.46068937927039 19.40424197066872
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103 0 2 1 -39.94659416571965 -36.28203465180086 5.841020764632312
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104 0 2 1 -26.027467090120137 -41.05522015175137 -1.1145958296128313
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105 0 2 1 37.09602855959457 23.76087951027276 45.09142423198867
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106 0 2 1 -27.78138413517528 -48.97344929918942 45.91491289356401
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107 0 2 1 4.468912883622387 -5.217782298407556 6.381420595433383
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108 0 2 1 36.758686966564525 48.425582881586166 -25.909273336802997
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109 0 2 1 -27.045102667146036 -19.713951008254117 4.339232870380627
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110 0 2 1 -5.984280016624311 -49.45311479123866 36.35727783065221
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111 0 2 1 27.833389147163018 -47.80144978082761 -47.71458334276804
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112 0 2 1 -23.628507668044364 -30.353876765128685 36.174277933133254
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113 0 2 1 -40.93360714431151 40.1336490864843 -27.035347797435495
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114 0 2 1 6.3523980881104976 -28.636485436097082 -10.671354350535445
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115 0 2 1 42.765716958607086 -32.85779663523676 -1.9682360265562124
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116 0 2 1 -33.68069757415453 16.800769050458484 -6.273374390373085
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117 0 2 1 13.909148568042937 4.921040289518388 12.111069913598996
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118 0 2 1 6.728324076730296 -48.44092815223126 -35.92436883370601
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119 0 2 1 -18.121173967321912 -15.76903395165283 2.2495451015454933
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120 0 2 1 -11.75253233489407 -45.82569982175387 -12.477142440015896
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121 0 2 1 1.9713864197144133 17.961034900064007 32.97992150691711
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122 0 2 1 -3.993384770632943 -47.63120435620297 27.75490859098018
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123 0 2 1 -0.32208279553454844 -47.30616152402566 -22.751109302380367
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124 0 2 1 -0.135777029397957 23.88599790464609 -31.87440560354473
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125 0 2 1 -6.123924906817393 -2.038519565120424 45.4809181974626
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126 0 2 1 -29.622588299895046 42.40404115712096 6.640479709229595
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127 0 2 1 -11.694512971272673 19.983258641775762 -38.152427411711145
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128 0 2 1 -20.93721440637313 39.46397829322392 -45.52708262202337
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129 0 2 1 34.13340147809369 36.14268504987945 -23.978137043267044
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130 0 2 1 -37.422309952611485 29.181841318883087 27.55677757161692
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131 0 2 1 30.11314373799594 18.721794400471353 1.5553303682670574
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132 0 2 1 -7.3563467211571805 46.84253369205935 -39.84708490437832
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133 0 2 1 -3.695927445484358 2.494403998274727 -7.634369981832755
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134 0 2 1 44.09701173592077 17.717328437831043 31.54108326477207
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135 0 2 1 48.070189931616795 10.601166369398662 -28.28574863896286
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136 0 2 1 -7.044858382811761 -42.080663380241766 -1.4369925734636553
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137 0 2 1 -12.485032488076918 23.87106169116919 6.178803347562642
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138 0 2 1 -15.613232443702309 10.103630885941392 -20.447182948810916
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139 0 2 1 28.610332347774147 37.08335835592116 -19.90280831362493
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140 0 2 1 25.853920233242505 -27.768648181803655 24.971357611943475
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141 0 2 1 9.256159541363296 -23.562096053197934 -4.722701100419371
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142 0 2 1 39.96929397877305 -11.88228547846326 -28.70638149104603
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143 0 2 1 -37.98545134633291 -23.50528193202669 -10.939982626098441
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144 0 2 1 25.40017763114089 -47.49220127581256 15.1783064865064
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145 0 2 1 28.073596076651768 3.6631266774864386 31.54355751177208
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146 0 2 1 -19.596457173068703 46.79824882013442 -12.302655772327597
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147 0 2 1 -36.46192411958321 -2.785830672302666 -25.1901381125736
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148 0 2 1 -27.377389198969894 11.295792272951147 39.32842550184691
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149 0 2 1 32.24967019136358 -20.517755791016402 31.20590722085157
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150 0 2 1 47.70698618147787 9.75462874031868 -28.267447889542563
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151 0 2 1 17.157803106328345 -27.48141290657965 7.7670687016760525
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152 0 2 1 15.089833959419678 5.342811012118396 27.35336620165029
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153 0 2 1 9.836963929211372 -11.047378229392443 -20.960811370690678
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154 0 2 1 44.66600586278604 14.949733274456321 -29.328965994323575
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155 0 2 1 -21.006260382140685 8.492712712433658 -46.31580169190271
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156 0 2 1 -29.970979487850748 -36.46250489415931 26.914372830947457
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157 0 2 1 -1.0821372755756329 -8.453379951300242 -19.95665062432509
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158 0 2 1 -24.033653425909772 -39.51330620205049 20.067656167683793
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159 0 2 1 27.747287624384626 -21.904990435351312 -10.819345241055956
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160 0 2 1 -40.86737066410612 -25.609300376714796 -21.128139356809783
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Bonds
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# bond_id bond_type atom1_id atom2_id
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1 1 1 2
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2 1 2 3
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3 1 3 4
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4 1 4 5
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5 1 5 6
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6 1 6 7
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7 1 7 8
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8 1 8 9
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9 1 9 10
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10 1 10 11
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11 1 11 12
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12 1 12 13
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13 1 13 14
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14 1 14 15
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15 1 15 16
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16 1 16 17
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17 1 17 18
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18 1 18 19
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19 1 19 20
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20 1 20 21
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21 1 21 22
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22 1 22 23
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23 1 23 24
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24 1 24 25
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25 1 25 26
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26 1 26 27
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27 1 27 28
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28 1 28 29
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29 1 29 30
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30 1 30 31
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31 1 31 32
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32 1 32 33
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33 1 33 34
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34 1 34 35
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35 1 35 36
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36 1 36 37
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37 1 37 38
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38 1 38 39
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39 1 39 40
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40 1 40 41
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41 1 41 42
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42 1 42 43
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43 1 43 44
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44 1 44 45
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45 1 45 46
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46 1 46 47
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47 1 47 48
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48 1 48 49
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49 1 49 50
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50 1 50 51
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51 1 51 52
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52 1 52 53
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53 1 53 54
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54 1 54 55
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55 1 55 56
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56 1 56 57
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57 1 57 58
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58 1 58 59
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59 1 59 60
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60 1 60 61
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61 1 61 62
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62 1 62 63
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63 1 63 64
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64 1 64 65
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65 1 65 66
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66 1 66 67
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67 1 67 68
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68 1 68 69
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69 1 69 70
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70 1 70 71
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71 1 71 72
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72 1 72 73
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73 1 73 74
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74 1 74 75
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75 1 75 76
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76 1 76 77
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77 1 77 78
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78 1 78 79
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79 1 79 80
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