52 
Example of XYZ-file with topology: P3HT molecule
  S        -1.34262459    -0.98575508     0.00000000    `2    [2,3]
  C        -2.49379288     0.29207277     0.00000000    `4    [1,4,51]
  C        -0.00851348     0.13579035     0.00000000    `3    [1,5,27]
  C        -1.91000513     1.52551164     0.00000000    `6    [2,5,7]
  C        -0.48897130     1.42152492     0.00000000    `5    [3,4,6]
  H         0.16566115     2.28450048     0.00000000    `1    [5]
  C        -2.69116049     2.81998788     0.00000000    `7    [4,8,9,10]
  C        -1.84442266     4.09184872     0.00000000    `8    [7,11,12,13]
  H        -3.35403672     2.83715249     0.87451000    `10   [7]
  H        -3.35403672     2.83715249    -0.87451000    `10   [7]
  C        -2.69327268     5.36130403     0.00000000    `8    [8,14,15,16]
  H        -1.18652887     4.09660833    -0.87855000    `10   [8]
  H        -1.18652887     4.09660833     0.87855000    `10   [8]
  C        -1.86337516     6.64325204     0.00000000    `8    [11,17,18,19]
  H        -3.35424651     5.35660122     0.87759800    `10   [11]
  H        -3.35424651     5.35660122    -0.87759800    `10   [11]
  C        -2.71014544     7.91451455     0.00000000    `8    [14,20,21,22]
  H        -1.20218023     6.64862027    -0.87747100    `10   [14]
  H        -1.20218023     6.64862027     0.87747100    `10   [14]
  C        -1.87210064     9.18981378     0.00000000    `9    [17,23,24,25]
  H        -3.37031761     7.90878490     0.87700400    `10   [17]
  H        -3.37031761     7.90878490    -0.87700400    `10   [17]
  H        -1.22603905     9.23733038     0.88343400    `10   [20]
  H        -2.50238412    10.08444077     0.00000000    `10   [20]
  H        -1.22603905     9.23733038    -0.88343400    `10   [20]
  S         2.61050903     0.97444899     0.00000000    `2    [27,28]
  C         1.38984591    -0.27432844     0.00000000    `3    [3,26,29]
  C         3.88000785    -0.18424574     0.00000000    `4    [26,30,52]
  C         1.96728215    -1.52638994     0.00000000    `6    [27,30,32]
  C         3.39617201    -1.45235383     0.00000000    `5    [28,29,31]
  H         4.03654362    -2.32494297     0.00000000    `1    [30]
  C         1.20366095    -2.82875179     0.00000000    `7    [29,33,34,35]
  C         2.06555358    -4.09153063     0.00000000    `8    [32,36,37,38]
  H         0.53905762    -2.86104553    -0.87346300    `10   [32]
  H         0.53905762    -2.86104553     0.87346300    `10   [32]
  C         1.22584797    -5.36720321     0.00000000    `8    [33,39,40,41]
  H         2.72260507    -4.09191841     0.87901700    `10   [33]
  H         2.72260507    -4.09191841    -0.87901700    `10   [33]
  C         2.06555062    -6.64276633     0.00000000    `8    [36,42,43,44]
  H         0.56492985    -5.36718494    -0.87742900    `10   [36]
  H         0.56492985    -5.36718494     0.87742900    `10   [36]
  C         1.22798961    -7.92010991     0.00000000    `8    [39,45,46,47]
  H         2.72674348    -6.64355900     0.87758400    `10   [39]
  H         2.72674348    -6.64355900    -0.87758400    `10   [39]
  C         2.07505925    -9.18943518     0.00000000    `9    [42,48,49,50]
  H         0.56780506    -7.91895022    -0.87694900    `10   [42]
  H         0.56780506    -7.91895022     0.87694900    `10   [42]
  H         2.72141914    -9.23248515    -0.88347700    `10   [45]
  H         1.45109386   -10.08846615     0.00000000    `10   [45]
  H         2.72141914    -9.23248515     0.88347700    `10   [45]
  H        -3.55065926     0.06111553     0.00000000    `1    [2]
  H         4.91222782     0.13624405     0.00000000    `1    [28]
