The text file is also avilable here


   10    [AGLYSL01,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     5 1     6 1     8 1     0 0     0 0   -1.623400    1.696500    8.843100     1XA   0  0.33100  0.33100 AGLY C1      1
   2     1 1     9 1    10 2     0 0     0 0     0 0   -1.543800    0.171000    8.896000     1XA   0  0.65900  0.65900 AGLY C2      2
  43     8 1     0 0     0 0     0 0     0 0     0 0   -1.582700    1.764000    6.809400     1XA   0  0.36000  0.36000 AGLY H1      3
  43     8 1     0 0     0 0     0 0     0 0     0 0   -0.127100    1.863000    7.473600     1XA   0  0.36000  0.36000 AGLY H3      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.670700    1.998700    8.934300     1XA   0  0.00000  0.00000 AGLY H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.046200    2.109200    9.675600     1XA   0  0.00000  0.00000 AGLY H6      6
  42     9 1     0 0     0 0     0 0     0 0     0 0   -2.365500    0.328900   10.673200     1XA   0  0.50000  0.50000 AGLY H7      7
  26     1 1     3 1     4 1     0 0     0 0     0 0   -1.081800    2.218200    7.578400     1XA   0 -0.99000 -0.99000 AGLY N1      8
  16     2 1     7 1     0 0     0 0     0 0     0 0   -2.034400   -0.343700   10.047800     1XA   0 -0.65000 -0.65000 AGLY O5      9
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.089300   -0.532600    8.004800     1XA   0 -0.57000 -0.57000 AGLY O6     10
   15    [AMHTAR01,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     7 1    15 1     0 0     0 0     0 0     0 0    6.032900    4.150500    3.052100     1XA   0 -0.65000 -0.65000 CHGB O1      1
  15     7 2     0 0     0 0     0 0     0 0     0 0    6.066300    6.345400    3.343400     1XA   0 -0.57000 -0.57000 CHGB O2      2
  16     8 1    13 1     0 0     0 0     0 0     0 0    3.362800    6.580900    2.485800     1XA   0 -0.68000 -0.68000 CHGB O3      3
  16     9 1    14 1     0 0     0 0     0 0     0 0    3.091700    4.769000    4.831000     1XA   0 -0.68000 -0.68000 CHGB O4      4
  15    10 2     0 0     0 0     0 0     0 0     0 0    1.477900    4.596700    1.756100     1XA   0 -0.90000 -0.90000 CHGB O5      5
  18    10 1     0 0     0 0     0 0     0 0     0 0    0.923200    3.651400    3.769600     1XA   0 -0.90000 -0.90000 CHGB O6      6
   2     1 1     2 2     8 1     0 0     0 0     0 0    5.411400    5.355700    3.046700     1XA   0  0.65900  0.65900 CHGB C1      7
   3     3 1     7 1     9 1    11 1     0 0     0 0    3.963700    5.282700    2.565900     1XA   0  0.34100  0.34100 CHGB C2      8
   3     4 1     8 1    10 1    12 1     0 0     0 0    3.157400    4.330100    3.449400     1XA   0  0.17400  0.17400 CHGB C3      9
   2     5 2     6 1     9 1     0 0     0 0     0 0    1.712400    4.162600    2.917600     1XA   0  0.90600  0.90600 CHGB C4     10
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.014100    4.906100    1.536200     1XA   0  0.00000  0.00000 CHGB H1     11
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.614600    3.334000    3.462000     1XA   0  0.00000  0.00000 CHGB H2     12
  42     3 1     0 0     0 0     0 0     0 0     0 0    2.471500    6.396700    2.113000     1XA   0  0.40000  0.40000 CHGB H3     13
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.196200    4.458100    5.104700     1XA   0  0.40000  0.40000 CHGB H4     14
  42     1 1     0 0     0 0     0 0     0 0     0 0    6.914400    4.382500    3.406800     1XA   0  0.50000  0.50000 CHGB H5     15
   25    [AMPTRB10,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    15 1    14 2     2 1     0 0     0 0     0 0   -8.191900   -2.599600   15.520800     1XA   0 -0.17900 -0.17900 AMPT N1      1
   2     1 1     4 2     3 1     0 0     0 0     0 0   -7.347300   -2.948100   16.474400     1XA   0  0.77100  0.77100 AMPT C2      2
  25     2 1    17 1    16 1     0 0     0 0     0 0   -7.028000   -2.031400   17.449699     1XA   0 -0.90000 -0.90000 AMPT N2      3
  25     2 2     5 1     0 0     0 0     0 0     0 0   -6.803000   -4.163500   16.553301     1XA   0 -0.62000 -0.62000 AMPT N3      4
   2     4 1     7 2     6 1     0 0     0 0     0 0   -7.151000   -5.041400   15.593200     1XA   0  0.41000  0.41000 AMPT C4      5
  25     5 1    19 1    18 1     0 0     0 0     0 0   -6.486100   -6.264900   15.629800     1XA   0 -0.90000 -0.90000 AMPT N4      6
   2     5 2    14 1     8 1     0 0     0 0     0 0   -8.037300   -4.745900   14.549600     1XA   0  0.31000  0.31000 AMPT C41     7
  25     7 1     9 2     0 0     0 0     0 0     0 0   -8.398800   -5.636400   13.589000     1XA   0 -0.62000 -0.62000 AMPT N5      8
   2     8 2    11 1    10 1     0 0     0 0     0 0   -9.272300   -5.228700   12.632300     1XA   0  0.16650  0.16650 AMPT C6      9
   3     9 1    22 1    21 1    20 1     0 0     0 0   -9.640700   -6.235100   11.582800     1XA   0  0.14350  0.14350 AMPT C61    10
   2     9 1    13 2    12 1     0 0     0 0     0 0   -9.791400   -3.934700   12.641400     1XA   0  0.16650  0.16650 AMPT C7     11
   3    11 1    25 1    24 1    23 1     0 0     0 0  -10.759200   -3.460500   11.596800     1XA   0  0.14350  0.14350 AMPT C71    12
  25    11 2    14 1     0 0     0 0     0 0     0 0   -9.441700   -3.037200   13.605300     1XA   0 -0.62000 -0.62000 AMPT N8     13
   2     1 2     7 1    13 1     0 0     0 0     0 0   -8.563000   -3.445800   14.557200     1XA   0  0.67100  0.67100 AMPT C81    14
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.612500   -1.681800   15.517000     1XA   0  0.45700  0.45700 AMPT H1     15
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.878800   -1.065300   17.187901     1XA   0  0.40000  0.40000 AMPT H21    16
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.292400   -2.398700   18.054199     1XA   0  0.40000  0.40000 AMPT H22    17
  43     6 1     0 0     0 0     0 0     0 0     0 0   -5.952800   -6.403600   16.482401     1XA   0  0.40000  0.40000 AMPT H41    18
  43     6 1     0 0     0 0     0 0     0 0     0 0   -7.059300   -7.061200   15.359900     1XA   0  0.40000  0.40000 AMPT H42    19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.717200   -6.430300   11.601800     1XA   0  0.00000  0.00000 AMPT H61    20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.124100   -7.184500   11.758700     1XA   0  0.00000  0.00000 AMPT H62    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.352600   -5.875200   10.590500     1XA   0  0.00000  0.00000 AMPT H63    22
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.046100   -2.419800   11.780100     1XA   0  0.00000  0.00000 AMPT H71    23
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.669300   -4.067700   11.615300     1XA   0  0.00000  0.00000 AMPT H72    24
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.304800   -3.513300   10.602800     1XA   0  0.00000  0.00000 AMPT H73    25
   26    [ARGIND11,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    26 1    25 2     2 1     0 0     0 0     0 0   -9.423600   -3.913400   16.152599     1XA   0  0.90600  0.90600 ARGI C1      1
   3     1 1    21 1     8 1     3 1     0 0     0 0   -7.870500   -3.861900   16.124701     1XA   0  0.16400  0.16400 ARGI C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0   -7.358600   -3.441000   14.736100     1XA   0  0.00000  0.00000 ARGI C3      3
   3     3 1    13 1    12 1     5 1     0 0     0 0   -7.572900   -4.415700   13.557900     1XA   0  0.00000  0.00000 ARGI C4      4
   3     4 1    23 1    15 1    14 1     0 0     0 0   -8.886000   -4.225100   12.789000     1XA   0  0.32760  0.32760 ARGI C5      5
   2    24 1    23 2    22 1     0 0     0 0     0 0  -11.250100   -4.162300   13.598800     1XA   0  1.20000  1.20000 ARGI C6      6
  43    21 1     0 0     0 0     0 0     0 0     0 0   -7.964700   -5.879400   16.166599     1XA   0  0.36000  0.36000 ARGI H1      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.545600   -3.115900   16.859800     1XA   0  0.00000  0.00000 ARGI H3      8
  43    21 1     0 0     0 0     0 0     0 0     0 0   -7.455400   -5.263800   17.540701     1XA   0  0.36000  0.36000 ARGI H4      9
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.773600   -2.459500   14.474000     1XA   0  0.00000  0.00000 ARGI H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.274200   -3.288600   14.830400     1XA   0  0.00000  0.00000 ARGI H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.761100   -4.234800   12.841200     1XA   0  0.00000  0.00000 ARGI H9     12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.471600   -5.457000   13.880800     1XA   0  0.00000  0.00000 ARGI H10    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.017300   -3.165500   12.547700     1XA   0  0.00000  0.00000 ARGI H12    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.845400   -4.798000   11.857100     1XA   0  0.00000  0.00000 ARGI H13    15
  44    23 1     0 0     0 0     0 0     0 0     0 0   -9.856600   -5.305300   14.371900     1XA   0  0.45000  0.45000 ARGI H14    16
  43    22 1     0 0     0 0     0 0     0 0     0 0  -11.081900   -3.049100   11.899000     1XA   0  0.45000  0.45000 ARGI H15    17
  43    22 1     0 0     0 0     0 0     0 0     0 0  -12.578900   -2.860400   12.763300     1XA   0  0.45000  0.45000 ARGI H16    18
  43    24 1     0 0     0 0     0 0     0 0     0 0  -11.579300   -4.898900   15.416700     1XA   0  0.45000  0.45000 ARGI H17    19
  43    24 1     0 0     0 0     0 0     0 0     0 0  -12.922200   -4.005500   14.789100     1XA   0  0.45000  0.45000 ARGI H18    20
  26     2 1     7 1     9 1     0 0     0 0     0 0   -7.304600   -5.180000   16.532600     1XA   0 -0.99000 -0.99000 ARGI N1     21
  25     6 1    17 1    18 1     0 0     0 0     0 0  -11.682300   -3.308700   12.664400     1XA   0 -0.96670 -0.96670 ARGI N2     22
  31     5 1     6 2    16 1     0 0     0 0     0 0  -10.032400   -4.711200   13.546000     1XA   0 -0.84430 -0.84430 ARGI N3     23
  25     6 1    19 1    20 1     0 0     0 0     0 0  -12.065800   -4.493300   14.597800     1XA   0 -0.96670 -0.96670 ARGI N4     24
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.939200   -5.080400   16.032000     1XA   0 -0.90000 -0.90000 ARGI O1     25
  18     1 1     0 0     0 0     0 0     0 0     0 0  -10.047500   -2.820800   16.112700     1XA   0 -0.90000 -0.90000 ARGI O3     26
    6    [BAOXLM01,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     3 2     0 0     0 0     0 0     0 0     0 0   -8.447500   -5.593100   13.307600     1XA   0 -0.90000 -0.90000 CHGB O1      1
  18     3 1     0 0     0 0     0 0     0 0     0 0   -9.354100   -5.593100   15.409600     1XA   0 -0.90000 -0.90000 CHGB O2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0   -8.900800   -5.013400   14.358600     1XA   0  0.80000  0.80000 CHGB C1      3
   2     3 1     5 2     6 1     0 0     0 0     0 0   -8.900800   -3.454000   14.358600     1XA   0  0.80000  0.80000 CHGB C1F     4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -8.447500   -2.874300   13.307600     1XA   0 -0.90000 -0.90000 CHGB O1F     5
  18     4 1     0 0     0 0     0 0     0 0     0 0   -9.354100   -2.874300   15.409600     1XA   0 -0.90000 -0.90000 CHGB O2F     6
   24    [BBSPRT10,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58    14 1     0 0     0 0     0 0     0 0     0 0  -11.720600   -8.100800   15.055100     1XA   0 -0.11100 -0.11100 BBSP BR1     1
  49    10 1     8 1     0 0     0 0     0 0     0 0   -9.236200   -1.611500   11.704100     1XA   0 -0.35800 -0.35800 BBSP S1      2
  49    11 1     7 1     6 2     5 2     0 0     0 0   -7.342100   -3.506100   16.155701     1XA   0  1.44700  1.44700 BBSP S2      3
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.129500   -4.150900   12.437900     1XA   0 -0.57000 -0.57000 BBSP O1      4
  15     3 2     0 0     0 0     0 0     0 0     0 0   -7.895800   -2.561900   17.099501     1XA   0 -0.65000 -0.65000 BBSP O2      5
  15     3 2     0 0     0 0     0 0     0 0     0 0   -6.066400   -4.151000   16.365900     1XA   0 -0.65000 -0.65000 BBSP O3      6
  25     3 1    17 1     9 1     0 0     0 0     0 0   -7.230400   -2.717100   14.676200     1XA   0 -0.86500 -0.86500 BBSP N1      7
   2     2 1     4 2     9 1     0 0     0 0     0 0   -8.951000   -2.983400   12.705000     1XA   0  0.65800  0.65800 BBSP C1      8
   3     7 1     8 1    18 1    10 1     0 0     0 0   -8.396200   -2.151100   13.908700     1XA   0  0.36000  0.36000 BBSP C2      9
   3     2 1     9 1    20 1    19 1     0 0     0 0   -8.075100   -0.977100   12.946400     1XA   0  0.21700  0.21700 BBSP C3     10
   2     3 1    16 1    12 2     0 0     0 0     0 0   -8.553700   -4.762700   15.844200     1XA   0 -0.00900 -0.00900 BBSP C4     11
   2    11 2    21 1    13 1     0 0     0 0     0 0   -8.167500   -5.943500   15.201800     1XA   0 -0.15000 -0.15000 BBSP C5     12
   2    12 1    22 1    14 2     0 0     0 0     0 0   -9.117700   -6.938300   14.963400     1XA   0 -0.15000 -0.15000 BBSP C6     13
   2     1 1    13 2    15 1     0 0     0 0     0 0  -10.436900   -6.751000   15.378400     1XA   0  0.11100  0.11100 BBSP C7     14
   2    14 1    23 1    16 2     0 0     0 0     0 0  -10.817200   -5.580300   16.036600     1XA   0 -0.15000 -0.15000 BBSP C8     15
   2    11 1    15 2    24 1     0 0     0 0     0 0   -9.871800   -4.581500   16.276600     1XA   0 -0.15000 -0.15000 BBSP C9     16
  43     7 1     0 0     0 0     0 0     0 0     0 0   -6.425100   -3.046400   14.140700     1XA   0  0.42000  0.42000 BBSP H1     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.200800   -1.890400   14.611900     1XA   0  0.00000  0.00000 BBSP H2     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.036500   -0.949300   12.597400     1XA   0  0.00000  0.00000 BBSP H31    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.323000    0.010600   13.347400     1XA   0  0.00000  0.00000 BBSP H32    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.139100   -6.095800   14.882100     1XA   0  0.15000  0.15000 BBSP H5     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.822100   -7.852100   14.453600     1XA   0  0.15000  0.15000 BBSP H6     22
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.843300   -5.441000   16.368299     1XA   0  0.15000  0.15000 BBSP H8     23
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.169800   -3.676000   16.801100     1XA   0  0.15000  0.15000 BBSP H9     24
   24    [BEVJER10,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     3 2    13 1     0 0     0 0     0 0   -8.562600   -3.401800   13.699200     1XA   0 -0.03100 -0.03100 CHGB C1      1
   2     1 1     8 2    14 1     0 0     0 0     0 0   -8.287000   -4.816800   13.934300     1XA   0 -0.03100 -0.03100 CHGB C2      2
   2     1 2     4 1     6 1     0 0     0 0     0 0   -8.400600   -2.521300   12.680000     1XA   0  0.16100  0.16100 CHGB C3      3
   1     3 1     5 3     0 0     0 0     0 0     0 0   -7.842000   -2.893800   11.418400     1XA   0  0.49210  0.49210 CHGB C4      4
  24     4 3     0 0     0 0     0 0     0 0     0 0   -7.441000   -3.248700   10.390700     1XA   0 -0.55710 -0.55710 CHGB N5      5
   1     3 1     7 3     0 0     0 0     0 0     0 0   -8.941900   -1.199000   12.707800     1XA   0  0.49210  0.49210 CHGB C6      6
  24     6 3     0 0     0 0     0 0     0 0     0 0   -9.447600   -0.156800   12.743000     1XA   0 -0.55710 -0.55710 CHGB N7      7
   2     2 2     9 1    11 1     0 0     0 0     0 0   -7.306100   -5.697300   13.613700     1XA   0  0.16100  0.16100 CHGB C8      8
   1     8 1    10 3     0 0     0 0     0 0     0 0   -6.148300   -5.324800   12.863200     1XA   0  0.49210  0.49210 CHGB C9      9
  24     9 3     0 0     0 0     0 0     0 0     0 0   -5.196600   -4.969900   12.305300     1XA   0 -0.55710 -0.55710 CHGB N10    10
   1     8 1    12 3     0 0     0 0     0 0     0 0   -7.248200   -7.019600   14.152600     1XA   0  0.49210  0.49210 CHGB C11    11
  24    11 3     0 0     0 0     0 0     0 0     0 0   -7.203200   -8.061800   14.657500     1XA   0 -0.55710 -0.55710 CHGB N12    12
   2     1 1    14 1    15 2     0 0     0 0     0 0   -9.205300   -3.401800   15.010800     1XA   0 -0.03100 -0.03100 CHGB C1B    13
   2     2 1    13 1    16 2     0 0     0 0     0 0   -9.480900   -4.816800   14.775700     1XA   0 -0.03100 -0.03100 CHGB C2B    14
   2    13 2    17 1    18 1     0 0     0 0     0 0   -9.367300   -2.521300   16.030001     1XA   0  0.16100  0.16100 CHGB C3B    15
   2    14 2    19 1    20 1     0 0     0 0     0 0  -10.461800   -5.697300   15.096300     1XA   0  0.16100  0.16100 CHGB C8B    16
   1    15 1    21 3     0 0     0 0     0 0     0 0   -9.925900   -2.893800   17.291599     1XA   0  0.49210  0.49210 CHGB C4B    17
   1    15 1    22 3     0 0     0 0     0 0     0 0   -8.826000   -1.199000   16.002199     1XA   0  0.49210  0.49210 CHGB C6B    18
   1    16 1    23 3     0 0     0 0     0 0     0 0  -11.619600   -5.324800   15.846800     1XA   0  0.49210  0.49210 CHGB C9B    19
   1    16 1    24 3     0 0     0 0     0 0     0 0  -10.519700   -7.019600   14.557400     1XA   0  0.49210  0.49210 CHGB C11B   20
  24    17 3     0 0     0 0     0 0     0 0     0 0  -10.326900   -3.248700   18.319300     1XA   0 -0.55710 -0.55710 CHGB N5B    21
  24    18 3     0 0     0 0     0 0     0 0     0 0   -8.320300   -0.156800   15.967000     1XA   0 -0.55710 -0.55710 CHGB N7B    22
  24    19 3     0 0     0 0     0 0     0 0     0 0  -12.571300   -4.969900   16.404699     1XA   0 -0.55710 -0.55710 CHGB N10B   23
  24    20 3     0 0     0 0     0 0     0 0     0 0  -10.564700   -8.061800   14.052500     1XA   0 -0.55710 -0.55710 CHGB N12B   24
   59    [BEWCUB,59,59,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1     7 1     0 0     0 0     0 0   -9.460100   -4.542500   14.521300     1XA   0 -0.39400 -0.39400 BEWC N1      1
   2     1 1     3 2    24 1     0 0     0 0     0 0   -8.147300   -4.446700   14.082800     1XA   0  0.12340  0.12340 BEWC C2      2
   2     2 2     4 1     9 1     0 0     0 0     0 0   -7.961800   -5.083000   12.915900     1XA   0 -0.08220 -0.08220 BEWC C3      3
   3     3 1     5 1    37 1    38 1     0 0     0 0   -9.245500   -5.672200   12.410700     1XA   0  0.13820  0.13820 BEWC C4      4
   3     1 1     4 1     6 1    39 1     0 0     0 0  -10.204000   -5.403700   13.571000     1XA   0  0.36300  0.36300 BEWC C5      5
   2     5 1     7 1     8 2     0 0     0 0     0 0  -11.203300   -4.268800   13.489800     1XA   0 -0.24000 -0.24000 BEWC C6      6
   2     1 1     6 1    23 2     0 0     0 0     0 0  -10.312900   -3.483900   14.348600     1XA   0  0.70100  0.70100 BEWC C7      7
   2     6 2    17 1    18 1     0 0     0 0     0 0  -12.386000   -4.045000   12.886900     1XA   0 -0.24540 -0.24540 BEWC C8      8
  49     3 1    10 1    16 2     0 0     0 0     0 0   -6.438700   -5.171500   12.025900     1XA   0  0.38800  0.38800 BEWC S9      9
   2     9 1    11 2    40 1     0 0     0 0     0 0   -5.554400   -6.343100   13.055800     1XA   0 -0.09400 -0.09400 BEWC C10    10
   2    10 2    12 1    41 1     0 0     0 0     0 0   -5.914700   -7.633000   13.050600     1XA   0 -0.04100 -0.04100 BEWC C11    11
  25    11 1    13 1    42 1     0 0     0 0     0 0   -5.288000   -8.577800   13.827600     1XA   0 -0.53900 -0.53900 BEWC N12    12
   2    12 1    14 2    15 1     0 0     0 0     0 0   -5.698800   -9.898100   13.883700     1XA   0  0.56900  0.56900 BEWC C13    13
  15    13 2     0 0     0 0     0 0     0 0     0 0   -6.687500  -10.345100   13.309300     1XA   0 -0.57000 -0.57000 BEWC O14    14
   3    13 1    43 1    44 1    45 1     0 0     0 0   -4.836500  -10.760900   14.767000     1XA   0  0.06100  0.06100 BEWC C15    15
  15     9 2     0 0     0 0     0 0     0 0     0 0   -6.778600   -5.909300   10.764400     1XA   0 -0.50000 -0.50000 BEWC O16    16
   3     8 1    46 1    47 1    48 1     0 0     0 0  -13.135000   -2.742100   13.026900     1XA   0  0.13820  0.13820 BEWC C17    17
   3     8 1    19 1    49 1    50 1     0 0     0 0  -13.109100   -5.048000   12.007200     1XA   0  0.41820  0.41820 BEWC C18    18
  16    18 1    20 1     0 0     0 0     0 0     0 0  -12.338100   -6.244100   11.853200     1XA   0 -0.43000 -0.43000 BEWC O19    19
   2    19 1    21 2    22 1     0 0     0 0     0 0  -12.933500   -7.178200   11.061900     1XA   0  0.65900  0.65900 BEWC C20    20
  15    20 2     0 0     0 0     0 0     0 0     0 0  -14.026500   -7.060000   10.527900     1XA   0 -0.57000 -0.57000 BEWC O21    21
   3    20 1    51 1    52 1    53 1     0 0     0 0  -12.049600   -8.381100   10.936600     1XA   0  0.06100  0.06100 BEWC C22    22
  15     7 2     0 0     0 0     0 0     0 0     0 0  -10.270000   -2.323100   14.695300     1XA   0 -0.57000 -0.57000 BEWC O23    23
   2     2 1    25 2    26 1     0 0     0 0     0 0   -7.126600   -3.690400   14.864200     1XA   0  0.70560  0.70560 BEWC C24    24
  15    24 2     0 0     0 0     0 0     0 0     0 0   -5.963900   -3.541200   14.518200     1XA   0 -0.57000 -0.57000 BEWC O25    25
  16    24 1    27 1     0 0     0 0     0 0     0 0   -7.669900   -3.232600   16.018499     1XA   0 -0.43000 -0.43000 BEWC O26    26
   3    26 1    28 1    54 1    55 1     0 0     0 0   -6.810200   -2.424300   16.830099     1XA   0  0.42350  0.42350 BEWC C27    27
   2    27 1    29 2    33 1     0 0     0 0     0 0   -6.819300   -0.989600   16.359699     1XA   0 -0.14350 -0.14350 BEWC C28    28
   2    28 2    30 1    58 1     0 0     0 0     0 0   -5.622800   -0.347800   16.007401     1XA   0 -0.15000 -0.15000 BEWC C29    29
   2    29 1    31 2    59 1     0 0     0 0     0 0   -5.630800    0.979500   15.570600     1XA   0 -0.15000 -0.15000 BEWC C30    30
   2    30 2    32 1    34 1     0 0     0 0     0 0   -6.845600    1.671400   15.484400     1XA   0  0.13300  0.13300 BEWC C31    31
   2    31 1    33 2    56 1     0 0     0 0     0 0   -8.047500    1.044100   15.831200     1XA   0 -0.15000 -0.15000 BEWC C32    32
   2    28 1    32 2    57 1     0 0     0 0     0 0   -8.028300   -0.282300   16.268499     1XA   0 -0.15000 -0.15000 BEWC C33    33
  31    31 1    35 1    36 2     0 0     0 0     0 0   -6.857900    3.065100   15.024200     1XA   0  0.90700  0.90700 BEWC N34    34
  18    34 1     0 0     0 0     0 0     0 0     0 0   -5.774600    3.576400   14.704500     1XA   0 -0.52000 -0.52000 BEWC O35    35
  15    34 2     0 0     0 0     0 0     0 0     0 0   -7.948700    3.652400   14.985900     1XA   0 -0.52000 -0.52000 BEWC O36    36
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.568100   -5.188500   11.482600     1XA   0  0.00000  0.00000 BEWC H1     37
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.141900   -6.748300   12.237000     1XA   0  0.00000  0.00000 BEWC H2     38
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.557100   -6.319400   14.062900     1XA   0  0.00000  0.00000 BEWC H3     39
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.742200   -5.990000   13.681000     1XA   0  0.15000  0.15000 BEWC H4     40
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.730800   -7.997100   12.426100     1XA   0  0.15000  0.15000 BEWC H5     41
  43    12 1     0 0     0 0     0 0     0 0     0 0   -4.492800   -8.295200   14.388500     1XA   0  0.37000  0.37000 BEWC H6     42
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.837700  -10.333800   14.892600     1XA   0  0.00000  0.00000 BEWC H7     43
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.312100  -10.859800   15.746200     1XA   0  0.00000  0.00000 BEWC H8     44
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.728100  -11.747900   14.308500     1XA   0  0.00000  0.00000 BEWC H9     45
  41    17 1     0 0     0 0     0 0     0 0     0 0  -14.128200   -2.921700   13.451800     1XA   0  0.00000  0.00000 BEWC H10    46
  41    17 1     0 0     0 0     0 0     0 0     0 0  -12.624000   -2.027200   13.677100     1XA   0  0.00000  0.00000 BEWC H11    47
  41    17 1     0 0     0 0     0 0     0 0     0 0  -13.257700   -2.269900   12.046600     1XA   0  0.00000  0.00000 BEWC H12    48
  41    18 1     0 0     0 0     0 0     0 0     0 0  -14.073400   -5.295700   12.467200     1XA   0  0.00000  0.00000 BEWC H13    49
  41    18 1     0 0     0 0     0 0     0 0     0 0  -13.275700   -4.600300   11.019800     1XA   0  0.00000  0.00000 BEWC H14    50
  41    22 1     0 0     0 0     0 0     0 0     0 0  -11.870400   -8.813600   11.924200     1XA   0  0.00000  0.00000 BEWC H15    51
  41    22 1     0 0     0 0     0 0     0 0     0 0  -12.543800   -9.130800   10.312200     1XA   0  0.00000  0.00000 BEWC H16    52
  41    22 1     0 0     0 0     0 0     0 0     0 0  -11.105800   -8.099000   10.463300     1XA   0  0.00000  0.00000 BEWC H17    53
  41    27 1     0 0     0 0     0 0     0 0     0 0   -7.195200   -2.461500   17.855700     1XA   0  0.00000  0.00000 BEWC H18    54
  41    27 1     0 0     0 0     0 0     0 0     0 0   -5.797000   -2.843200   16.865700     1XA   0  0.00000  0.00000 BEWC H19    55
  41    32 1     0 0     0 0     0 0     0 0     0 0   -9.001300    1.562900   15.760900     1XA   0  0.15000  0.15000 BEWC H20    56
  41    33 1     0 0     0 0     0 0     0 0     0 0   -8.968800   -0.771700   16.521900     1XA   0  0.15000  0.15000 BEWC H21    57
  41    29 1     0 0     0 0     0 0     0 0     0 0   -4.675800   -0.882800   16.059000     1XA   0  0.15000  0.15000 BEWC H22    58
  41    30 1     0 0     0 0     0 0     0 0     0 0   -4.689700    1.453200   15.298600     1XA   0  0.15000  0.15000 BEWC H23    59
   28    [BEWKUJ04,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 1     4 1     3 2     2 2     0 0     0 0  -10.659100   -4.916800   12.310800     1XA   0  0.84910  0.84910 BEWK S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.322100   -6.133900   11.862500     1XA   0 -0.65000 -0.65000 BEWK O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.746700   -3.810600   11.348300     1XA   0 -0.65000 -0.65000 BEWK O2      3
 201     1 1    13 1     0 0     0 0     0 0     0 0   -9.172100   -5.134100   12.851200     1XA   0 -0.28810 -0.28810 BEWK N1      4
  25    23 1    22 1    10 1     0 0     0 0     0 0  -14.053400   -3.098000   16.896601     1XA   0 -0.90000 -0.90000 BEWK N2      5
  25    28 1    17 1    13 2     0 0     0 0     0 0   -8.325400   -4.283400   10.792500     1XA   0 -0.17900 -0.17900 BEWK N3      6
   2     1 1    12 2     8 1     0 0     0 0     0 0  -11.651500   -4.368700   13.704100     1XA   0 -0.00900 -0.00900 BEWK C1      7
   2     7 1    18 1     9 2     0 0     0 0     0 0  -12.313100   -5.313200   14.487300     1XA   0 -0.15000 -0.15000 BEWK C2      8
   2     8 2    19 1    10 1     0 0     0 0     0 0  -13.091400   -4.884400   15.565400     1XA   0 -0.15000 -0.15000 BEWK C3      9
   2     5 1     9 1    11 2     0 0     0 0     0 0  -13.181900   -3.525600   15.886800     1XA   0  0.10000  0.10000 BEWK C4     10
   2    10 2    20 1    12 1     0 0     0 0     0 0  -12.567800   -2.590500   15.046000     1XA   0 -0.15000 -0.15000 BEWK C5     11
   2     7 2    11 1    21 1     0 0     0 0     0 0  -11.787200   -3.005800   13.963800     1XA   0 -0.15000 -0.15000 BEWK C6     12
   2     4 1     6 2    14 1     0 0     0 0     0 0   -8.164700   -4.932800   11.971000     1XA   0  0.10900  0.10900 BEWK C7     13
   2    13 1    24 1    15 2     0 0     0 0     0 0   -6.863800   -5.384700   12.262600     1XA   0 -0.15000 -0.15000 BEWK C8     14
   2    14 2    27 1    16 1     0 0     0 0     0 0   -5.819800   -5.180500   11.360000     1XA   0 -0.15000 -0.15000 BEWK C9     15
   2    15 1    26 1    17 2     0 0     0 0     0 0   -6.065900   -4.520000   10.163600     1XA   0 -0.15000 -0.15000 BEWK C10    16
   2     6 1    16 2    25 1     0 0     0 0     0 0   -7.351600   -4.073900    9.903100     1XA   0  0.21100  0.21100 BEWK C11    17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.242700   -6.371800   14.251900     1XA   0  0.15000  0.15000 BEWK H1     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -13.630900   -5.623900   16.150600     1XA   0  0.15000  0.15000 BEWK H2     19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.697200   -1.526800   15.224700     1XA   0  0.15000  0.15000 BEWK H3     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.310100   -2.269200   13.324900     1XA   0  0.15000  0.15000 BEWK H4     21
  43     5 1     0 0     0 0     0 0     0 0     0 0  -14.202000   -3.788500   17.625299     1XA   0  0.40000  0.40000 BEWK H5     22
  43     5 1     0 0     0 0     0 0     0 0     0 0  -13.829300   -2.181200   17.268900     1XA   0  0.40000  0.40000 BEWK H6     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.669000   -5.908200   13.198000     1XA   0  0.15000  0.15000 BEWK H7     24
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.634100   -3.546600    9.000700     1XA   0  0.15000  0.15000 BEWK H8     25
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.267000   -4.355100    9.447400     1XA   0  0.15000  0.15000 BEWK H9     26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.821400   -5.542300   11.595400     1XA   0  0.15000  0.15000 BEWK H10    27
  43     6 1     0 0     0 0     0 0     0 0     0 0   -9.280000   -3.929700   10.601400     1XA   0  0.45700  0.45700 BEWK H11    28
   21    [BIHKEI01,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     5 1     0 0     0 0     0 0     0 0     0 0  -10.771600   -2.995600   14.254300     1XA   0 -0.82900 -0.82900 BIHK O1      1
  16    11 1    10 1     0 0     0 0     0 0     0 0   -9.802800   -7.213700   13.934400     1XA   0 -0.56000 -0.56000 BIHK O2      2
  16    13 1    11 1     0 0     0 0     0 0     0 0  -11.371900   -6.005800   15.207800     1XA   0 -0.68000 -0.68000 BIHK O3      3
  31    14 1     8 1     6 2     0 0     0 0     0 0   -7.253900   -3.486900   14.674700     1XA   0 -0.17900 -0.17900 BIHK N1      4
   2     1 1    12 2     6 1     0 0     0 0     0 0   -9.629200   -3.546100   14.335300     1XA   0 -0.17100 -0.17100 BIHK C1      5
   2     4 2     5 1     7 1     0 0     0 0     0 0   -8.427100   -2.834300   14.535000     1XA   0  0.21750  0.21750 BIHK C2      6
   3     6 1    17 1    16 1    15 1     0 0     0 0   -8.395700   -1.334900   14.627400     1XA   0  0.14350  0.14350 BIHK C3      7
   2     4 1    18 1     9 2     0 0     0 0     0 0   -7.139000   -4.821700   14.642400     1XA   0  0.21100  0.21100 BIHK C4      8
   2     8 2    12 1    10 1     0 0     0 0     0 0   -8.260000   -5.573200   14.429300     1XA   0 -0.14350 -0.14350 BIHK C5      9
   3     2 1     9 1    20 1    19 1     0 0     0 0   -8.460000   -7.036300   14.411200     1XA   0  0.42350  0.42350 BIHK C6     10
   3     2 1     3 1    21 1    12 1     0 0     0 0  -10.535600   -5.974100   14.068100     1XA   0  0.70350  0.70350 BIHK C7     11
   2     5 2     9 1    11 1     0 0     0 0     0 0   -9.471000   -4.933800   14.258300     1XA   0 -0.14350 -0.14350 BIHK C8     12
  42     3 1     0 0     0 0     0 0     0 0     0 0  -11.529400   -5.051700   15.378900     1XA   0  0.40000  0.40000 BIHK H23    13
  44     4 1     0 0     0 0     0 0     0 0     0 0   -6.422200   -2.926400   14.829100     1XA   0  0.45700  0.45700 BIHK H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.370800   -0.970500   14.751600     1XA   0  0.00000  0.00000 BIHK H131   15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.977000   -0.992500   15.489300     1XA   0  0.00000  0.00000 BIHK H132   16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.797100   -0.885500   13.713600     1XA   0  0.00000  0.00000 BIHK H133   17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.151400   -5.234900   14.797900     1XA   0  0.15000  0.15000 BIHK H14    18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.381000   -7.466900   15.414000     1XA   0  0.00000  0.00000 BIHK H161   19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.775100   -7.542800   13.725900     1XA   0  0.00000  0.00000 BIHK H162   20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.127500   -5.818200   13.161000     1XA   0  0.00000  0.00000 BIHK H17    21
   23    [BIPDEJ02,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     9 1    10 1     0 0     0 0     0 0   -8.372600   -4.872900   14.302800     1XA   0 -0.46910 -0.46910 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -7.454000   -5.467300   15.164800     1XA   0  0.69000  0.69000 UNCH C1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -6.276900   -5.126600   15.256000     1XA   0 -0.57000 -0.57000 UNCH O1      3
  25     2 1     5 1    15 1     0 0     0 0     0 0   -7.941100   -6.483200   15.949500     1XA   0 -0.49000 -0.49000 UNCH N2      4
   2     4 1     6 2     7 1     0 0     0 0     0 0   -9.236100   -6.929700   15.989300     1XA   0  0.61560  0.61560 UNCH C2      5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -9.598500   -7.822800   16.746201     1XA   0 -0.57000 -0.57000 UNCH O2      6
   2     5 1     8 1     9 2     0 0     0 0     0 0  -10.154400   -6.246600   15.060500     1XA   0  0.16390  0.16390 UNCH C3      7
  56     7 1     0 0     0 0     0 0     0 0     0 0  -11.440400   -6.641900   15.048500     1XA   0 -0.14950 -0.14950 UNCH F1      8
   2     1 1     7 2    16 1     0 0     0 0     0 0   -9.698900   -5.270200   14.276900     1XA   0 -0.04100 -0.04100 UNCH C4      9
   3     1 1    11 1    14 1    17 1     0 0     0 0   -7.876000   -3.783900   13.461900     1XA   0  0.58010  0.58010 UNCH C5     10
   3    10 1    12 1    18 1    19 1     0 0     0 0   -7.751400   -2.461100   14.215200     1XA   0  0.00000  0.00000 UNCH C6     11
   3    11 1    13 1    20 1    21 1     0 0     0 0   -9.017400   -1.735700   13.833000     1XA   0  0.00000  0.00000 UNCH C7     12
   3    12 1    14 1    22 1    23 1     0 0     0 0   -9.210600   -2.189800   12.405400     1XA   0  0.28000  0.28000 UNCH C8     13
  16    10 1    13 1     0 0     0 0     0 0     0 0   -8.766900   -3.551600   12.354200     1XA   0 -0.56000 -0.56000 UNCH O3     14
  43     4 1     0 0     0 0     0 0     0 0     0 0   -7.287700   -6.920600   16.580601     1XA   0  0.37000  0.37000 UNCH H2     15
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.371500   -4.766200   13.591400     1XA   0  0.15000  0.15000 UNCH H4     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.902900   -4.082500   13.054200     1XA   0  0.00000  0.00000 UNCH H5     17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.625000   -2.564300   15.296700     1XA   0  0.00000  0.00000 UNCH H61    18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.889600   -1.903100   13.828400     1XA   0  0.00000  0.00000 UNCH H62    19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.848700   -2.084600   14.456400     1XA   0  0.00000  0.00000 UNCH H71    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.946200   -0.649400   13.929800     1XA   0  0.00000  0.00000 UNCH H72    21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.252900   -2.129300   12.080700     1XA   0  0.00000  0.00000 UNCH H81    22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.592800   -1.606500   11.714100     1XA   0  0.00000  0.00000 UNCH H82    23
   19    [BIPJUF10,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1     7 1     0 0     0 0     0 0   -8.542500   -3.104300   14.162100     1XA   0  0.08620  0.08620 UNCH C1      1
   2     1 2     3 1    10 1     0 0     0 0     0 0   -8.114800   -4.398100   13.846800     1XA   0  0.13300  0.13300 UNCH C2      2
   2     2 1     4 2    17 1     0 0     0 0     0 0   -8.766300   -5.532900   14.354500     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 2     5 1    13 1     0 0     0 0     0 0   -9.880700   -5.351800   15.183200     1XA   0  0.13300  0.13300 UNCH C4      4
   2     4 1     6 2    18 1     0 0     0 0     0 0  -10.340300   -4.062000   15.491900     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 1     5 2    19 1     0 0     0 0     0 0   -9.672200   -2.943500   14.978600     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     1 1     8 1     9 2     0 0     0 0     0 0   -7.861700   -1.879500   13.704000     1XA   0  0.63380  0.63380 UNCH C7      7
  16     7 1    16 1     0 0     0 0     0 0     0 0   -6.529300   -2.011900   13.765700     1XA   0 -0.65000 -0.65000 UNCH O1      8
  15     7 2     0 0     0 0     0 0     0 0     0 0   -8.407200   -0.837000   13.403400     1XA   0 -0.57000 -0.57000 UNCH O2      9
  31     2 1    11 1    12 2     0 0     0 0     0 0   -7.022000   -4.610400   12.917900     1XA   0  0.90700  0.90700 UNCH N1     10
  18    10 1     0 0     0 0     0 0     0 0     0 0   -6.093800   -5.332900   13.301900     1XA   0 -0.52000 -0.52000 UNCH O3     11
  15    10 2     0 0     0 0     0 0     0 0     0 0   -7.133600   -4.104400   11.793900     1XA   0 -0.52000 -0.52000 UNCH O4     12
  31     4 1    14 1    15 2     0 0     0 0     0 0  -10.584300   -6.523400   15.723900     1XA   0  0.90700  0.90700 UNCH N2     13
  18    13 1     0 0     0 0     0 0     0 0     0 0  -10.195000   -7.640900   15.360500     1XA   0 -0.52000 -0.52000 UNCH O5     14
  15    13 2     0 0     0 0     0 0     0 0     0 0  -11.521100   -6.319500   16.507000     1XA   0 -0.52000 -0.52000 UNCH O6     15
  42     8 1     0 0     0 0     0 0     0 0     0 0   -6.171800   -1.151400   13.454100     1XA   0  0.50000  0.50000 UNCH H1     16
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.413100   -6.530100   14.093700     1XA   0  0.15000  0.15000 UNCH H31    17
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.211700   -3.910000   16.128599     1XA   0  0.15000  0.15000 UNCH H51    18
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.030500   -1.943900   15.226900     1XA   0  0.15000  0.15000 UNCH H61    19
   22    [BIPYCL01,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    13 1     6 2     2 1     0 0     0 0     0 0   -8.947800   -4.869300   16.040300     1XA   0 -0.17900 -0.17900 BIPY N1      1
   2     1 1     8 1     3 2     0 0     0 0     0 0   -8.562700   -4.665100   14.756500     1XA   0  0.36100  0.36100 BIPY C1      2
   2     2 2    14 1     4 1     0 0     0 0     0 0   -7.240800   -4.964000   14.397100     1XA   0 -0.15000 -0.15000 BIPY C2      3
   2     3 1    15 1     5 2     0 0     0 0     0 0   -6.362300   -5.465600   15.354600     1XA   0 -0.15000 -0.15000 BIPY C3      4
   2     4 2    16 1     6 1     0 0     0 0     0 0   -6.802200   -5.662900   16.657301     1XA   0 -0.15000 -0.15000 BIPY C4      5
   2     1 2     5 1    17 1     0 0     0 0     0 0   -8.113400   -5.351500   16.982300     1XA   0  0.21100  0.21100 BIPY C5      6
  25    18 1    12 2     8 1     0 0     0 0     0 0   -9.615900   -4.673500   12.592300     1XA   0 -0.17900 -0.17900 BIPY N2      7
   2     2 1     7 1     9 2     0 0     0 0     0 0   -9.573200   -4.134100   13.835500     1XA   0  0.36100  0.36100 BIPY C6      8
   2     8 2    19 1    10 1     0 0     0 0     0 0  -10.479800   -3.113500   14.155400     1XA   0 -0.15000 -0.15000 BIPY C7      9
   2     9 1    20 1    11 2     0 0     0 0     0 0  -11.400200   -2.684700   13.201900     1XA   0 -0.15000 -0.15000 BIPY C8     10
   2    10 2    21 1    12 1     0 0     0 0     0 0  -11.410400   -3.269500   11.942000     1XA   0 -0.15000 -0.15000 BIPY C9     11
   2     7 2    11 1    22 1     0 0     0 0     0 0  -10.496700   -4.271800   11.654800     1XA   0  0.21100  0.21100 BIPY C10    12
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.904900   -4.668600   16.342100     1XA   0  0.45700  0.45700 BIPY H1     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.859400   -4.784800   13.392500     1XA   0  0.15000  0.15000 BIPY H2     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.326900   -5.692800   15.092400     1XA   0  0.15000  0.15000 BIPY H3     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.121400   -6.050300   17.415501     1XA   0  0.15000  0.15000 BIPY H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.516800   -5.479600   17.983700     1XA   0  0.15000  0.15000 BIPY H5     17
  43     7 1     0 0     0 0     0 0     0 0     0 0   -8.975000   -5.423700   12.320600     1XA   0  0.45700  0.45700 BIPY H6     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.469900   -2.612700   15.122800     1XA   0  0.15000  0.15000 BIPY H7     19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.105300   -1.883400   13.432700     1XA   0  0.15000  0.15000 BIPY H8     20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.123100   -2.937800   11.186900     1XA   0  0.15000  0.15000 BIPY H9     21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.451200   -4.765800   10.687500     1XA   0  0.15000  0.15000 BIPY H10    22
   27    [BITNAT10,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     9 1     6 1     2 2     0 0     0 0     0 0  -10.568700   -5.596300   12.715000     1XA   0  0.04000  0.04000 BITN C1      1
   2     1 2    17 1     3 1     0 0     0 0     0 0  -11.417900   -6.279700   11.829000     1XA   0 -0.15000 -0.15000 BITN C2      2
   2     2 1    18 1     4 2     0 0     0 0     0 0  -12.230900   -5.525400   10.977300     1XA   0 -0.15000 -0.15000 BITN C3      3
   2     3 2    19 1     5 1     0 0     0 0     0 0  -12.199300   -4.134700   11.007000     1XA   0 -0.15000 -0.15000 BITN C4      4
   2     4 1    20 1     6 2     0 0     0 0     0 0  -11.349900   -3.463900   11.893200     1XA   0 -0.15000 -0.15000 BITN C5      5
   2     1 1     5 2     7 1     0 0     0 0     0 0  -10.519900   -4.200500   12.762600     1XA   0  0.22720  0.22720 BITN C6      6
  25     6 1     8 2     0 0     0 0     0 0     0 0   -9.635400   -3.667200   13.686000     1XA   0 -0.56530 -0.56530 BITN N1      7
   2     7 2    10 1     9 1     0 0     0 0     0 0   -9.029000   -4.647800   14.322200     1XA   0  0.30210  0.30210 BITN C7      8
  49     1 1     8 1     0 0     0 0     0 0     0 0   -9.463600   -6.234500   13.871800     1XA   0 -0.08000 -0.08000 BITN S1      9
  25     8 1    14 1    11 1     0 0     0 0     0 0   -8.067300   -4.441600   15.327000     1XA   0  0.64560  0.64560 BITN N2     10
   2    10 1    16 1    12 2     0 0     0 0     0 0   -7.574900   -3.247100   15.838800     1XA   0 -0.33160 -0.33160 BITN C8     11
   2    11 2    21 1    13 1     0 0     0 0     0 0   -6.651800   -3.586500   16.804600     1XA   0 -0.15000 -0.15000 BITN C9     12
   2    12 1    15 1    14 2     0 0     0 0     0 0   -6.634600   -4.992800   16.826000     1XA   0  0.10780  0.10780 BITN C10    13
  25    10 1    13 2     0 0     0 0     0 0     0 0   -7.485300   -5.512700   15.938000     1XA   0 -0.70680 -0.70680 BITN N3     14
   3    13 1    24 1    23 1    22 1     0 0     0 0   -5.817000   -5.884500   17.682899     1XA   0  0.18100  0.18100 BITN C11    15
   3    11 1    27 1    26 1    25 1     0 0     0 0   -8.015300   -1.907700   15.375200     1XA   0  0.18000  0.18000 BITN C12    16
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.443200   -7.365000   11.805200     1XA   0  0.15000  0.15000 BITN H1     17
  41     3 1     0 0     0 0     0 0     0 0     0 0  -12.896300   -6.034700   10.283000     1XA   0  0.15000  0.15000 BITN H2     18
  41     4 1     0 0     0 0     0 0     0 0     0 0  -12.838000   -3.562600   10.337900     1XA   0  0.15000  0.15000 BITN H3     19
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.322900   -2.379100   11.918800     1XA   0  0.15000  0.15000 BITN H4     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.069700   -2.906400   17.411400     1XA   0  0.15000  0.15000 BITN H5     21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.176300   -6.525700   17.068800     1XA   0  0.00000  0.00000 BITN H6     22
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.460300   -6.522700   18.297100     1XA   0  0.00000  0.00000 BITN H7     23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.173700   -5.306400   18.353901     1XA   0  0.00000  0.00000 BITN H8     24
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.087400   -1.767200   15.544500     1XA   0  0.00000  0.00000 BITN H9     25
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.489800   -1.117800   15.922500     1XA   0  0.00000  0.00000 BITN H10    26
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.798300   -1.770200   14.311300     1XA   0  0.00000  0.00000 BITN H11    27
   23    [BIYBIU10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    11 1     6 1     2 2     0 0     0 0     0 0   -9.795000   -3.313200   13.726100     1XA   0  0.10000  0.10000 BIYB C23     1
   2     1 2    12 1     3 1     0 0     0 0     0 0   -9.667300   -4.504600   12.992200     1XA   0  0.10150  0.10150 BIYB C24     2
   2     2 1    15 1     4 2     0 0     0 0     0 0  -10.372000   -4.659700   11.788300     1XA   0 -0.15000 -0.15000 BIYB C25     3
   2     3 2    16 1     5 1     0 0     0 0     0 0  -11.187700   -3.637500   11.303100     1XA   0 -0.15000 -0.15000 BIYB C26     4
   2     4 1    17 1     6 2     0 0     0 0     0 0  -11.300900   -2.448200   12.014500     1XA   0 -0.15000 -0.15000 BIYB C27     5
   2     1 1     5 2    22 1     0 0     0 0     0 0  -10.603600   -2.285600   13.213100     1XA   0 -0.15000 -0.15000 BIYB C28     6
   2    14 1    18 1     8 2     0 0     0 0     0 0   -7.672400   -3.619000   16.808500     1XA   0 -0.15000 -0.15000 BIYB C29     7
   2     7 2    19 1     9 1     0 0     0 0     0 0   -6.825500   -4.484100   17.503901     1XA   0 -0.15000 -0.15000 BIYB C30     8
   2     8 1    20 1    10 2     0 0     0 0     0 0   -6.551200   -5.746600   16.990000     1XA   0 -0.15000 -0.15000 BIYB C31     9
   2    13 1     9 2    23 1     0 0     0 0     0 0   -7.119200   -6.139500   15.778100     1XA   0 -0.15000 -0.15000 BIYB C32    10
  25    14 1     1 1    21 1     0 0     0 0     0 0   -9.079800   -3.083000   14.914800     1XA   0 -0.60000 -0.60000 BIYB N1     11
  49    13 1     2 1     0 0     0 0     0 0     0 0   -8.639300   -5.863500   13.524500     1XA   0 -0.20300 -0.20300 BIYB S1     12
   2    12 1    10 1    14 2     0 0     0 0     0 0   -7.971400   -5.276100   15.072300     1XA   0  0.10150  0.10150 BIYB C21    13
   2    13 2    11 1     7 1     0 0     0 0     0 0   -8.269200   -4.007300   15.597600     1XA   0  0.10000  0.10000 BIYB C22    14
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.285400   -5.581400   11.217100     1XA   0  0.15000  0.15000 BIYB H25    15
  41     4 1     0 0     0 0     0 0     0 0     0 0  -11.726400   -3.769400   10.368400     1XA   0  0.15000  0.15000 BIYB H26    16
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.926600   -1.644100   11.635800     1XA   0  0.15000  0.15000 BIYB H27    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.863000   -2.631400   17.220301     1XA   0  0.15000  0.15000 BIYB H29    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.377100   -4.168500   18.442499     1XA   0  0.15000  0.15000 BIYB H30    19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.891200   -6.423800   17.525801     1XA   0  0.15000  0.15000 BIYB H31    20
  43    11 1     0 0     0 0     0 0     0 0     0 0   -9.396600   -2.296000   15.465000     1XA   0  0.40000  0.40000 BIYB H10    21
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.694800   -1.343100   13.746800     1XA   0  0.15000  0.15000 BIYB H1     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.888900   -7.126500   15.383000     1XA   0  0.15000  0.15000 BIYB H2     23
   37    [BODKOU,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    11 1    10 1     9 1     2 1     0 0     0 0   -8.596000   -3.417500    9.795400     1XA   0  0.23000  0.23000 BODK C10     1
  49     1 1     3 1     0 0     0 0     0 0     0 0   -9.685000   -2.039000   10.199800     1XA   0 -0.37100 -0.37100 BODK S11     2
   2     2 1     7 2     4 1     0 0     0 0     0 0  -10.666500   -2.781700   11.418800     1XA   0  0.73200  0.73200 BODK C12     3
  49     3 1     5 1     0 0     0 0     0 0     0 0  -11.486000   -1.748600   12.557500     1XA   0 -0.37100 -0.37100 BODK S13     4
   3     4 1    15 1     8 1     6 1     0 0     0 0  -12.348200   -3.210400   13.191300     1XA   0  0.50000  0.50000 BODK C14     5
  26     5 1    16 1     7 1     0 0     0 0     0 0  -11.677900   -4.355800   12.573600     1XA   0 -0.57700 -0.57700 BODK N15     6
  25     3 2     6 1     0 0     0 0     0 0     0 0  -10.875000   -4.063000   11.507800     1XA   0 -0.50300 -0.50300 BODK N16     7
   3     5 1    14 1    13 1    12 1     0 0     0 0  -12.262100   -3.290000   14.705500     1XA   0  0.00000  0.00000 BODK C17     8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -8.065100   -3.767500   10.684400     1XA   0  0.00000  0.00000 BODK H8      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.162400   -4.245200    9.359900     1XA   0  0.00000  0.00000 BODK H9     10
  41     1 1     0 0     0 0     0 0     0 0     0 0   -7.855900   -3.086400    9.061800     1XA   0  0.00000  0.00000 BODK H10    11
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.752800   -2.429400   15.173700     1XA   0  0.00000  0.00000 BODK H13    12
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.764000   -4.192400   15.072900     1XA   0  0.00000  0.00000 BODK H14    13
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.225000   -3.323200   15.059300     1XA   0  0.00000  0.00000 BODK H15    14
  41     5 1     0 0     0 0     0 0     0 0     0 0  -13.391500   -3.165300   12.862100     1XA   0  0.00000  0.00000 BODK H1     15
  43     6 1     0 0     0 0     0 0     0 0     0 0  -12.339800   -5.105300   12.362300     1XA   0  0.36000  0.36000 BODK H2     16
  25    36 1    18 2     0 0     0 0     0 0     0 0   -5.085300   -5.262000   16.206100     1XA   0 -0.56530 -0.56530 BODK N26    17
   2    17 2    21 1    19 1     0 0     0 0     0 0   -3.811100   -5.083600   15.973500     1XA   0  0.46210  0.46210 BODK C27    18
  49    18 1    20 1     0 0     0 0     0 0     0 0   -3.433300   -4.355300   14.469500     1XA   0 -0.08000 -0.08000 BODK S28    19
   2    36 2    19 1    37 1     0 0     0 0     0 0   -5.105400   -4.244200   14.113100     1XA   0 -0.11000 -0.11000 BODK C29    20
  25    18 1    34 1    33 1     0 0     0 0     0 0   -2.850400   -5.460800   16.832500     1XA   0 -0.88400 -0.88400 BODK N30    21
  25    29 1    28 1    23 1     0 0     0 0     0 0   -8.923500   -5.388000   13.401100     1XA   0 -0.80000 -0.80000 BODK N18    22
   2    22 1    25 1    24 2     0 0     0 0     0 0   -8.128200   -4.413600   13.947900     1XA   0  0.63000  0.63000 BODK C19    23
  15    23 2     0 0     0 0     0 0     0 0     0 0   -8.034300   -3.283900   13.494500     1XA   0 -0.57000 -0.57000 BODK O20    24
   2    23 1    36 1    26 2     0 0     0 0     0 0   -7.320800   -4.846200   15.172300     1XA   0  0.53600  0.53600 BODK C21    25
  25    25 2    27 1     0 0     0 0     0 0     0 0   -7.890600   -5.311000   16.251301     1XA   0 -0.51300 -0.51300 BODK N22    26
  16    26 1    35 1     0 0     0 0     0 0     0 0   -9.291000   -5.308700   16.165800     1XA   0 -0.21700 -0.21700 BODK O23    27
  43    22 1     0 0     0 0     0 0     0 0     0 0   -9.205300   -6.138100   14.022100     1XA   0  0.37000  0.37000 BODK H16    28
  43    22 1     0 0     0 0     0 0     0 0     0 0   -9.657800   -5.043700   12.777800     1XA   0  0.37000  0.37000 BODK H17    29
  41    35 1     0 0     0 0     0 0     0 0     0 0   -9.477700   -6.681600   17.709600     1XA   0  0.00000  0.00000 BODK H18    30
  41    35 1     0 0     0 0     0 0     0 0     0 0   -9.501600   -4.954000   18.198799     1XA   0  0.00000  0.00000 BODK H19    31
  41    35 1     0 0     0 0     0 0     0 0     0 0  -10.905100   -5.673400   17.375900     1XA   0  0.00000  0.00000 BODK H20    32
  43    21 1     0 0     0 0     0 0     0 0     0 0   -3.150900   -6.123000   17.539301     1XA   0  0.40000  0.40000 BODK H24    33
  43    21 1     0 0     0 0     0 0     0 0     0 0   -1.934300   -5.656900   16.449400     1XA   0  0.40000  0.40000 BODK H25    34
   3    27 1    32 1    31 1    30 1     0 0     0 0   -9.813800   -5.676200   17.438200     1XA   0  0.28000  0.28000 BODK C24    35
   2    25 1    20 2    17 1     0 0     0 0     0 0   -5.857900   -4.773100   15.148200     1XA   0  0.14120  0.14120 BODK C25    36
  41    20 1     0 0     0 0     0 0     0 0     0 0   -5.440600   -3.797800   13.187100     1XA   0  0.15000  0.15000 BODK H3     37
   25    [BSALAP01,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     6 1     0 0     0 0     0 0     0 0     0 0   -4.648700   -2.165000   16.938101     1XA   0 -0.11100 -0.11100 BRUR BR1     1
  16     9 1    17 1     0 0     0 0     0 0     0 0   -9.050500   -1.770300   12.824800     1XA   0 -0.53250 -0.53250 BRUR O1      2
  25    11 2    12 1     0 0     0 0     0 0     0 0   -9.766700   -4.247800   13.505900     1XA   0 -0.62900 -0.62900 BRUR N1      3
  25    12 2    16 1     0 0     0 0     0 0     0 0  -10.735300   -6.129100   14.555100     1XA   0 -0.62000 -0.62000 BRUR N2      4
   2     6 2    10 1    18 1     0 0     0 0     0 0   -6.896800   -3.152300   15.488400     1XA   0 -0.15000 -0.15000 BRUR C1      5
   2     1 1     5 2     7 1     0 0     0 0     0 0   -6.034800   -2.067700   15.655400     1XA   0  0.11100  0.11100 BRUR C2      6
   2     6 1     8 2    19 1     0 0     0 0     0 0   -6.183100   -0.912500   14.887000     1XA   0 -0.15000 -0.15000 BRUR C3      7
   2     7 2     9 1    20 1     0 0     0 0     0 0   -7.205400   -0.837500   13.940000     1XA   0 -0.15000 -0.15000 BRUR C4      8
   2     2 1     8 1    10 2     0 0     0 0     0 0   -8.070300   -1.915400   13.767700     1XA   0  0.08250  0.08250 BRUR C5      9
   2     5 1     9 2    11 1     0 0     0 0     0 0   -7.919800   -3.075800   14.537800     1XA   0  0.08620  0.08620 BRUR C6     10
   2     3 2    10 1    21 1     0 0     0 0     0 0   -8.813100   -4.243900   14.384000     1XA   0  0.30380  0.30380 BRUR C7     11
   2     3 1     4 2    13 1     0 0     0 0     0 0  -10.578900   -5.389600   13.436200     1XA   0  0.48900  0.48900 BRUR C8     12
   2    12 1    14 2    22 1     0 0     0 0     0 0  -11.219900   -5.686600   12.241300     1XA   0 -0.15000 -0.15000 BRUR C9     13
   2    13 2    15 1    23 1     0 0     0 0     0 0  -12.050500   -6.802200   12.181600     1XA   0 -0.15000 -0.15000 BRUR C10    14
   2    14 1    16 2    24 1     0 0     0 0     0 0  -12.220100   -7.580100   13.319500     1XA   0 -0.15000 -0.15000 BRUR C11    15
   2     4 1    15 2    25 1     0 0     0 0     0 0  -11.549000   -7.204900   14.471500     1XA   0  0.16000  0.16000 BRUR C12    16
  42     2 1     0 0     0 0     0 0     0 0     0 0   -9.583700   -2.596800   12.837600     1XA   0  0.45000  0.45000 BRUR H1     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.770800   -4.046000   16.093599     1XA   0  0.15000  0.15000 BRUR H2     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.512000   -0.067200   15.017000     1XA   0  0.15000  0.15000 BRUR H3     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.330200    0.058600   13.337900     1XA   0  0.15000  0.15000 BRUR H4     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.613100   -5.104000   15.050100     1XA   0  0.06000  0.06000 BRUR H5     21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.073000   -5.055300   11.372400     1XA   0  0.15000  0.15000 BRUR H6     22
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.561400   -7.056200   11.257500     1XA   0  0.15000  0.15000 BRUR H7     23
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.861700   -8.454100   13.311200     1XA   0  0.15000  0.15000 BRUR H8     24
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.652700   -7.777500   15.388900     1XA   0  0.15000  0.15000 BRUR H9     25
   38    [BUPSLB10,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 2     3 1     7 1    20 1     0 0     0 0   -8.789800   -3.106500   14.428200     1XA   0  0.67730  0.67730 UNCH P1      1
  49     1 2     0 0     0 0     0 0     0 0     0 0  -10.549100   -2.232200   14.443100     1XA   0 -0.67730 -0.67730 UNCH S1      2
   3     1 1     4 1     5 1     6 1     0 0     0 0   -7.638800   -2.422000   13.100800     1XA   0  0.00000  0.00000 UNCH C1      3
   3     3 1     8 1     9 1    10 1     0 0     0 0   -8.016600   -2.976600   11.719500     1XA   0  0.00000  0.00000 UNCH C2      4
   3     3 1    11 1    12 1    13 1     0 0     0 0   -7.752600   -0.879800   13.038000     1XA   0  0.00000  0.00000 UNCH C3      5
   3     3 1    14 1    15 1    16 1     0 0     0 0   -6.154300   -2.738500   13.354300     1XA   0  0.00000  0.00000 UNCH C4      6
   3     1 1    17 1    18 1    19 1     0 0     0 0   -7.860900   -2.786800   15.946300     1XA   0  0.00000  0.00000 UNCH C5      7
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.090000   -2.879500   11.531400     1XA   0  0.00000  0.00000 UNCH H1      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.751000   -4.033200   11.640300     1XA   0  0.00000  0.00000 UNCH H2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.484800   -2.452300   10.917200     1XA   0  0.00000  0.00000 UNCH H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.027500   -0.453500   12.335000     1XA   0  0.00000  0.00000 UNCH H4     11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.570700   -0.430500   14.019200     1XA   0  0.00000  0.00000 UNCH H5     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.745100   -0.562000   12.704400     1XA   0  0.00000  0.00000 UNCH H6     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.523000   -2.342200   12.550000     1XA   0  0.00000  0.00000 UNCH H7     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.968500   -3.809700   13.405400     1XA   0  0.00000  0.00000 UNCH H8     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.800100   -2.293700   14.288900     1XA   0  0.00000  0.00000 UNCH H9     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.980200   -3.430300   16.007401     1XA   0  0.00000  0.00000 UNCH H10    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.469000   -2.965400   16.834101     1XA   0  0.00000  0.00000 UNCH H11    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.532100   -1.744700   15.986100     1XA   0  0.00000  0.00000 UNCH H12    19
  53     1 1    21 2    22 1    23 1     0 0     0 0   -8.978200   -5.360900   14.281800     1XA   0  0.67730  0.67730 UNCH P1A    20
  49    20 2     0 0     0 0     0 0     0 0     0 0   -7.218900   -6.235200   14.266900     1XA   0 -0.67730 -0.67730 UNCH S1A    21
   3    20 1    24 1    25 1    26 1     0 0     0 0  -10.129200   -6.045400   15.609200     1XA   0  0.00000  0.00000 UNCH C1A    22
   3    20 1    27 1    28 1    29 1     0 0     0 0   -9.907100   -5.680600   12.763700     1XA   0  0.00000  0.00000 UNCH C5A    23
   3    22 1    30 1    31 1    32 1     0 0     0 0   -9.751400   -5.490800   16.990499     1XA   0  0.00000  0.00000 UNCH C2A    24
   3    22 1    33 1    34 1    35 1     0 0     0 0  -10.015400   -7.587600   15.672000     1XA   0  0.00000  0.00000 UNCH C3A    25
   3    22 1    36 1    37 1    38 1     0 0     0 0  -11.613700   -5.728900   15.355700     1XA   0  0.00000  0.00000 UNCH C4A    26
  41    23 1     0 0     0 0     0 0     0 0     0 0  -10.787800   -5.037100   12.702600     1XA   0  0.00000  0.00000 UNCH H10A   27
  41    23 1     0 0     0 0     0 0     0 0     0 0   -9.299000   -5.502000   11.875900     1XA   0  0.00000  0.00000 UNCH H11A   28
  41    23 1     0 0     0 0     0 0     0 0     0 0  -10.235900   -6.722700   12.723900     1XA   0  0.00000  0.00000 UNCH H12A   29
  41    24 1     0 0     0 0     0 0     0 0     0 0   -8.678000   -5.587900   17.178600     1XA   0  0.00000  0.00000 UNCH H1A    30
  41    24 1     0 0     0 0     0 0     0 0     0 0  -10.017000   -4.434200   17.069700     1XA   0  0.00000  0.00000 UNCH H2A    31
  41    24 1     0 0     0 0     0 0     0 0     0 0  -10.283200   -6.015100   17.792801     1XA   0  0.00000  0.00000 UNCH H3A    32
  41    25 1     0 0     0 0     0 0     0 0     0 0  -10.740500   -8.013900   16.375000     1XA   0  0.00000  0.00000 UNCH H4A    33
  41    25 1     0 0     0 0     0 0     0 0     0 0  -10.197300   -8.036900   14.690800     1XA   0  0.00000  0.00000 UNCH H5A    34
  41    25 1     0 0     0 0     0 0     0 0     0 0   -9.022900   -7.905400   16.005699     1XA   0  0.00000  0.00000 UNCH H6A    35
  41    26 1     0 0     0 0     0 0     0 0     0 0  -12.245000   -6.125200   16.160000     1XA   0  0.00000  0.00000 UNCH H7A    36
  41    26 1     0 0     0 0     0 0     0 0     0 0  -11.799500   -4.657700   15.304600     1XA   0  0.00000  0.00000 UNCH H8A    37
  41    26 1     0 0     0 0     0 0     0 0     0 0  -11.967900   -6.173700   14.421100     1XA   0  0.00000  0.00000 UNCH H9A    38
   39    [BUPSLD10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 2     5 1     6 1    10 1     0 0     0 0  -10.531200   -4.146400   15.375100     1XA   0  0.92530  0.92530 BUPS P1      1
  53     4 2     5 1    11 1    15 1     0 0     0 0   -8.525600   -5.741400   13.192400     1XA   0  0.92530  0.92530 BUPS P2      2
  49     1 2     0 0     0 0     0 0     0 0     0 0  -12.275400   -4.101500   14.473800     1XA   0 -0.67730 -0.67730 BUPS S1      3
  49     2 2     0 0     0 0     0 0     0 0     0 0   -7.710100   -7.176600   14.256200     1XA   0 -0.67730 -0.67730 BUPS S2      4
  49     1 1     2 1     0 0     0 0     0 0     0 0   -8.824000   -3.889500   14.160400     1XA   0 -0.49600 -0.49600 BUPS S3      5
   3     1 1     7 1     8 1     9 1     0 0     0 0  -10.380000   -2.807700   16.723900     1XA   0  0.00000  0.00000 BUPS C11     6
   3     6 1    16 1    17 1    18 1     0 0     0 0  -10.437500   -1.407900   16.077200     1XA   0  0.00000  0.00000 BUPS C12     7
   3     6 1    19 1    20 1    21 1     0 0     0 0  -11.534100   -2.914000   17.740499     1XA   0  0.00000  0.00000 BUPS C13     8
   3     6 1    22 1    23 1    24 1     0 0     0 0   -9.052300   -2.928800   17.495800     1XA   0  0.00000  0.00000 BUPS C14     9
   3     1 1    25 1    26 1    27 1     0 0     0 0  -10.305300   -5.670300   16.322300     1XA   0  0.00000  0.00000 BUPS C15    10
   3     2 1    12 1    13 1    14 1     0 0     0 0   -7.503700   -5.324000   11.638200     1XA   0  0.00000  0.00000 BUPS C21    11
   3    11 1    28 1    29 1    30 1     0 0     0 0   -6.131100   -4.755100   12.054500     1XA   0  0.00000  0.00000 BUPS C22    12
   3    11 1    31 1    32 1    33 1     0 0     0 0   -7.261100   -6.582300   10.781100     1XA   0  0.00000  0.00000 BUPS C23    13
   3    11 1    34 1    35 1    36 1     0 0     0 0   -8.213100   -4.277400   10.758000     1XA   0  0.00000  0.00000 BUPS C24    14
   3     2 1    37 1    38 1    39 1     0 0     0 0  -10.109300   -6.250200   12.482900     1XA   0  0.00000  0.00000 BUPS C25    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.617100   -1.260900   15.368500     1XA   0  0.00000  0.00000 BUPS H121   16
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.367000   -0.617800   16.833401     1XA   0  0.00000  0.00000 BUPS H122   17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.373500   -1.260300   15.530000     1XA   0  0.00000  0.00000 BUPS H123   18
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.454300   -2.139100   18.511700     1XA   0  0.00000  0.00000 BUPS H131   19
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.532700   -3.882800   18.247601     1XA   0  0.00000  0.00000 BUPS H132   20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.508400   -2.795700   17.257401     1XA   0  0.00000  0.00000 BUPS H133   21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.188200   -2.858000   16.829800     1XA   0  0.00000  0.00000 BUPS H141   22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.984000   -3.882300   18.027100     1XA   0  0.00000  0.00000 BUPS H142   23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.956400   -2.132600   18.243099     1XA   0  0.00000  0.00000 BUPS H143   24
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.045500   -5.748700   17.122499     1XA   0  0.00000  0.00000 BUPS H151   25
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.310100   -5.720700   16.769300     1XA   0  0.00000  0.00000 BUPS H152   26
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.439200   -6.542500   15.677900     1XA   0  0.00000  0.00000 BUPS H153   27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.573600   -5.469400   12.668100     1XA   0  0.00000  0.00000 BUPS H221   28
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.239500   -3.836400   12.638600     1XA   0  0.00000  0.00000 BUPS H222   29
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.516300   -4.519500   11.178400     1XA   0  0.00000  0.00000 BUPS H223   30
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.665600   -6.346200    9.891700     1XA   0  0.00000  0.00000 BUPS H231   31
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.722400   -7.352700   11.340500     1XA   0  0.00000  0.00000 BUPS H232   32
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.202500   -7.020700   10.438600     1XA   0  0.00000  0.00000 BUPS H233   33
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.413000   -3.353700   11.307700     1XA   0  0.00000  0.00000 BUPS H241   34
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.169100   -4.652800   10.382100     1XA   0  0.00000  0.00000 BUPS H242   35
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.601800   -4.014800    9.886800     1XA   0  0.00000  0.00000 BUPS H243   36
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.979000   -7.084900   11.789400     1XA   0  0.00000  0.00000 BUPS H251   37
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.590100   -5.429700   11.945800     1XA   0  0.00000  0.00000 BUPS H252   38
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.786500   -6.592200   13.269300     1XA   0  0.00000  0.00000 BUPS H253   39
   31    [BUYTIY10,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     8 2     0 0     0 0     0 0     0 0   -8.213300   -3.987900   17.774500     1XA   0 -0.56530 -0.56530 BUYT N1      1
   2     1 1     3 2    20 1     0 0     0 0     0 0   -7.668700   -5.254800   17.919300     1XA   0  0.07720  0.07720 BUYT C2      2
   2     2 2     4 1    21 1     0 0     0 0     0 0   -7.232400   -5.771300   16.709400     1XA   0 -0.30160 -0.30160 BUYT C3      3
  25     3 1     5 1     8 1     0 0     0 0     0 0   -7.542700   -4.797400   15.823900     1XA   0  0.46320  0.46320 BUYT N4      4
  25     4 1     6 1    11 1     0 0     0 0     0 0   -7.393500   -4.565600   14.470400     1XA   0 -0.62910 -0.62910 BUYT N5      5
   2     5 1     7 2    22 1     0 0     0 0     0 0   -7.933200   -3.275800   14.332500     1XA   0 -0.05000 -0.05000 BUYT C6      6
   2     6 2     8 1     9 1     0 0     0 0     0 0   -8.328100   -2.746400   15.514000     1XA   0  0.11000  0.11000 BUYT C7      7
   2     1 2     4 1     7 1     0 0     0 0     0 0   -8.087900   -3.736300   16.495501     1XA   0  0.14150  0.14150 BUYT C8      8
   1     7 1    10 3     0 0     0 0     0 0     0 0   -8.913800   -1.477800   15.700800     1XA   0  0.49210  0.49210 BUYT C9      9
  24     9 3     0 0     0 0     0 0     0 0     0 0   -9.398200   -0.429400   15.819700     1XA   0 -0.55710 -0.55710 BUYT N9     10
   3     5 1    12 1    19 1    23 1     0 0     0 0   -7.660300   -5.681300   13.573400     1XA   0  0.64910  0.64910 BUYT C1_    11
   3    11 1    13 1    14 1    24 1     0 0     0 0   -9.122800   -6.173900   13.587900     1XA   0  0.28000  0.28000 BUYT C2_    12
  16    12 1    25 1     0 0     0 0     0 0     0 0   -9.205100   -7.608600   13.438600     1XA   0 -0.68000 -0.68000 BUYT O2_    13
   3    12 1    15 1    16 1    26 1     0 0     0 0   -9.701500   -5.533900   12.339100     1XA   0  0.28000  0.28000 BUYT C3_    14
  16    14 1    27 1     0 0     0 0     0 0     0 0  -10.795000   -6.284800   11.818100     1XA   0 -0.68000 -0.68000 BUYT O3_    15
   3    14 1    17 1    19 1    28 1     0 0     0 0   -8.501600   -5.525700   11.401600     1XA   0  0.28000  0.28000 BUYT C4_    16
   3    16 1    18 1    29 1    30 1     0 0     0 0   -8.589200   -4.458000   10.310300     1XA   0  0.28000  0.28000 BUYT C5_    17
  16    17 1    31 1     0 0     0 0     0 0     0 0   -8.785300   -3.159600   10.872300     1XA   0 -0.68000 -0.68000 BUYT O5_    18
  16    11 1    16 1     0 0     0 0     0 0     0 0   -7.337800   -5.306100   12.222900     1XA   0 -0.56000 -0.56000 BUYT O1_    19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.610900   -5.721700   18.895399     1XA   0  0.15000  0.15000 BUYT H2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.742200   -6.694800   16.443100     1XA   0  0.15000  0.15000 BUYT H3     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.004500   -2.837400   13.343700     1XA   0  0.15000  0.15000 BUYT H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.984200   -6.506800   13.827000     1XA   0  0.00000  0.00000 BUYT H1_    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.691400   -5.916100   14.486200     1XA   0  0.00000  0.00000 BUYT H2_    24
  42    13 1     0 0     0 0     0 0     0 0     0 0   -8.953700   -8.004200   14.293500     1XA   0  0.40000  0.40000 BUYT H21    25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.047300   -4.520300   12.565800     1XA   0  0.00000  0.00000 BUYT H3_    26
  42    15 1     0 0     0 0     0 0     0 0     0 0  -10.617300   -7.215200   12.070300     1XA   0  0.40000  0.40000 BUYT H31    27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.381200   -6.503100   10.917300     1XA   0  0.00000  0.00000 BUYT H4_    28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.423100   -4.667100    9.633100     1XA   0  0.00000  0.00000 BUYT H51_   29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.656700   -4.430000    9.737300     1XA   0  0.00000  0.00000 BUYT H52_   30
  42    18 1     0 0     0 0     0 0     0 0     0 0   -8.793800   -2.531900   10.128100     1XA   0  0.40000  0.40000 BUYT H5_    31
   31    [BUYTOE10,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    11 1     8 1     2 1     0 0     0 0     0 0   -9.520700   -4.001200   13.485300     1XA   0 -0.55310 -0.55310 BUYT N1      1
   2     1 1    20 1     3 2     0 0     0 0     0 0  -10.581800   -4.548700   12.749300     1XA   0 -0.05000 -0.05000 BUYT C2      2
   2     2 2    21 1     4 1     0 0     0 0     0 0  -10.552400   -4.066700   11.490000     1XA   0 -0.18100 -0.18100 BUYT C3      3
  25     3 1     8 1     5 1     0 0     0 0     0 0   -9.480300   -3.192100   11.423300     1XA   0  0.60060  0.60060 BUYT N4      4
  25     4 1     6 2     0 0     0 0     0 0     0 0   -8.910200   -2.385100   10.512700     1XA   0 -0.70680 -0.70680 BUYT N5      5
   2     5 2    22 1     7 1     0 0     0 0     0 0   -7.903100   -1.819400   11.200600     1XA   0  0.13880  0.13880 BUYT C6      6
   2     6 1     9 1     8 2     0 0     0 0     0 0   -7.820000   -2.259300   12.545300     1XA   0  0.01900  0.01900 BUYT C7      7
   2     1 1     4 1     7 2     0 0     0 0     0 0   -8.851700   -3.145000   12.652800     1XA   0 -0.06760 -0.06760 BUYT C8      8
   1     7 1    10 3     0 0     0 0     0 0     0 0   -6.877000   -1.881700   13.536200     1XA   0  0.53810  0.53810 BUYT C9      9
  24     9 3     0 0     0 0     0 0     0 0     0 0   -6.095400   -1.591500   14.344000     1XA   0 -0.55710 -0.55710 BUYT N9     10
   3     1 1    23 1    19 1    12 1     0 0     0 0   -9.282200   -4.078500   14.917400     1XA   0  0.64910  0.64910 BUYT C1_    11
   3    11 1    24 1    14 1    13 1     0 0     0 0  -10.003300   -2.951300   15.678200     1XA   0  0.28000  0.28000 BUYT C2_    12
  16    12 1    25 1     0 0     0 0     0 0     0 0   -9.269900   -1.731300   15.764900     1XA   0 -0.68000 -0.68000 BUYT O2_    13
   3    12 1    26 1    16 1    15 1     0 0     0 0  -10.185300   -3.588300   17.042801     1XA   0  0.28000  0.28000 BUYT C3_    14
  16    14 1    27 1     0 0     0 0     0 0     0 0   -8.935900   -3.478500   17.746201     1XA   0 -0.68000 -0.68000 BUYT O3_    15
   3    14 1    28 1    19 1    17 1     0 0     0 0  -10.482400   -5.039600   16.685699     1XA   0  0.28000  0.28000 BUYT C4_    16
   3    16 1    30 1    29 1    18 1     0 0     0 0  -11.970600   -5.302000   16.444000     1XA   0  0.28000  0.28000 BUYT C5_    17
  16    17 1    31 1     0 0     0 0     0 0     0 0  -12.165600   -6.677000   16.118900     1XA   0 -0.68000 -0.68000 BUYT O5_    18
  16    11 1    16 1     0 0     0 0     0 0     0 0   -9.786200   -5.323900   15.447100     1XA   0 -0.56000 -0.56000 BUYT O1_    19
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.272000   -5.246700   13.200700     1XA   0  0.15000  0.15000 BUYT H2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.191600   -4.252800   10.646500     1XA   0  0.15000  0.15000 BUYT H3     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.265500   -1.107500   10.690100     1XA   0  0.15000  0.15000 BUYT H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.203500   -4.059000   15.115800     1XA   0  0.00000  0.00000 BUYT H1_    23
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.977200   -2.733400   15.224900     1XA   0  0.00000  0.00000 BUYT H2_    24
  42    13 1     0 0     0 0     0 0     0 0     0 0   -8.570500   -1.886800   16.434999     1XA   0  0.40000  0.40000 BUYT H21    25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.951400   -3.100500   17.652100     1XA   0  0.00000  0.00000 BUYT H3_    26
  42    15 1     0 0     0 0     0 0     0 0     0 0   -9.042000   -3.910000   18.614201     1XA   0  0.40000  0.40000 BUYT H31    27
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.093100   -5.738900   17.433599     1XA   0  0.00000  0.00000 BUYT H4_    28
  41    17 1     0 0     0 0     0 0     0 0     0 0  -12.357500   -4.714200   15.606100     1XA   0  0.00000  0.00000 BUYT H51_   29
  41    17 1     0 0     0 0     0 0     0 0     0 0  -12.561400   -5.076300   17.336500     1XA   0  0.00000  0.00000 BUYT H52_   30
  42    18 1     0 0     0 0     0 0     0 0     0 0  -11.462500   -6.911100   15.481200     1XA   0  0.40000  0.40000 BUYT H5_    31
   38    [BUYXEY10,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     2 2     0 0     0 0     0 0     0 0     0 0   -9.618700   -5.303900   18.995899     1XA   0 -0.57000 -0.57000 UNCH O1      1
   2     1 2     3 1    21 1     0 0     0 0     0 0   -8.442800   -5.359900   18.666901     1XA   0  0.57000  0.57000 UNCH C1      2
  25     2 1     4 1    25 1     0 0     0 0     0 0   -7.957100   -5.031600   17.433001     1XA   0 -0.73010 -0.73010 UNCH N1      3
   3     3 1     5 1     7 1    26 1     0 0     0 0   -8.827000   -4.677000   16.319099     1XA   0  0.36110  0.36110 UNCH C2      4
   2     4 1     6 2    11 1     0 0     0 0     0 0   -8.238800   -5.335200   15.054900     1XA   0  0.56900  0.56900 UNCH C3      5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -7.062000   -5.687300   14.986100     1XA   0 -0.57000 -0.57000 UNCH O2      6
   3     4 1     8 1    19 1    29 1     0 0     0 0   -8.916800   -3.158200   16.115200     1XA   0  0.00000  0.00000 UNCH C4      7
   3     7 1     9 1    30 1    33 1     0 0     0 0   -9.649600   -2.459700   17.258699     1XA   0  0.23000  0.23000 UNCH C5      8
  49     8 1    10 1     0 0     0 0     0 0     0 0   -9.790300   -0.661900   16.968000     1XA   0 -0.46000 -0.46000 UNCH S1      9
   3     9 1    31 1    35 1    36 1     0 0     0 0  -11.116200   -0.654500   15.736000     1XA   0  0.23000  0.23000 UNCH C6     10
  25     5 1    12 1    28 1     0 0     0 0     0 0   -9.126000   -5.467200   14.007200     1XA   0 -0.73010 -0.73010 UNCH N2     11
   3    11 1    13 1    16 1    27 1     0 0     0 0   -8.657400   -5.845100   12.667300     1XA   0  0.36110  0.36110 UNCH C7     12
   3    12 1    14 1    15 1    20 1     0 0     0 0   -9.741800   -6.638500   11.908400     1XA   0  0.00000  0.00000 UNCH C8     13
   3    13 1    23 1    24 1    34 1     0 0     0 0  -10.136500   -7.906600   12.676000     1XA   0  0.00000  0.00000 UNCH C9     14
   3    13 1    32 1    37 1    38 1     0 0     0 0   -9.282000   -7.033700   10.501000     1XA   0  0.00000  0.00000 UNCH C10    15
   2    12 1    17 1    18 2     0 0     0 0     0 0   -8.338700   -4.524400   11.960600     1XA   0  0.65900  0.65900 UNCH C11    16
  16    16 1    22 1     0 0     0 0     0 0     0 0   -7.303400   -4.607700   11.103700     1XA   0 -0.65000 -0.65000 UNCH O3     17
  15    16 2     0 0     0 0     0 0     0 0     0 0   -8.943700   -3.471100   12.108300     1XA   0 -0.57000 -0.57000 UNCH O4     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.431100   -2.956800   15.168500     1XA   0  0.00000  0.00000 UNCH H1     19
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.640200   -6.015300   11.804800     1XA   0  0.00000  0.00000 UNCH H2     20
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.644400   -5.680300   19.356600     1XA   0  0.06000  0.06000 UNCH H3     21
  42    17 1     0 0     0 0     0 0     0 0     0 0   -7.196300   -3.698200   10.754200     1XA   0  0.50000  0.50000 UNCH H4     22
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.890000   -8.477500   12.122600     1XA   0  0.00000  0.00000 UNCH H5     23
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.566600   -7.664800   13.653200     1XA   0  0.00000  0.00000 UNCH H6     24
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.983000   -5.223800   17.213600     1XA   0  0.37000  0.37000 UNCH H7     25
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.823900   -5.100700   16.491400     1XA   0  0.00000  0.00000 UNCH H8     26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.734500   -6.428600   12.762800     1XA   0  0.00000  0.00000 UNCH H9     27
  43    11 1     0 0     0 0     0 0     0 0     0 0   -9.964800   -4.898100   14.034000     1XA   0  0.37000  0.37000 UNCH H10    28
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.904700   -2.743600   16.013399     1XA   0  0.00000  0.00000 UNCH H11    29
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.094400   -2.580900   18.193701     1XA   0  0.00000  0.00000 UNCH H12    30
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.784500   -1.117500   14.803900     1XA   0  0.00000  0.00000 UNCH H13    31
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.121500   -6.153000    9.871800     1XA   0  0.00000  0.00000 UNCH H14    32
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.648700   -2.880700   17.410400     1XA   0  0.00000  0.00000 UNCH H15    33
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.270100   -8.557400   12.836700     1XA   0  0.00000  0.00000 UNCH H16    34
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.396700    0.380400   15.522000     1XA   0  0.00000  0.00000 UNCH H17    35
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.996500   -1.178300   16.117399     1XA   0  0.00000  0.00000 UNCH H18    36
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.038700   -7.649900   10.003100     1XA   0  0.00000  0.00000 UNCH H19    37
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.349000   -7.606400   10.534600     1XA   0  0.00000  0.00000 UNCH H20    38
   28    [BYITOT02,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     6 1     0 0     0 0     0 0     0 0  -10.791800   -6.492400   15.685000     1XA   0 -0.28700 -0.28700 BUYX O1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0  -11.002400   -4.849300   15.497900     1XA   0 -0.13400 -0.13400 BUYX S2      2
   2     2 1     4 1     7 2     0 0     0 0     0 0  -10.254600   -4.706700   13.876900     1XA   0  0.64100  0.64100 BUYX C3      3
  25     3 1     5 1    16 1     0 0     0 0     0 0  -10.518300   -5.729700   12.960900     1XA   0 -0.78820 -0.78820 BUYX N4      4
   3     4 1     6 1    17 1    18 1     0 0     0 0  -10.668700   -7.126300   13.396400     1XA   0  0.36910  0.36910 BUYX C5      5
   3     1 1     5 1    19 1    20 1     0 0     0 0  -11.467200   -7.247900   14.686400     1XA   0  0.28000  0.28000 BUYX C6      6
  25     3 2     8 1     0 0     0 0     0 0     0 0   -9.519400   -3.687800   13.534600     1XA   0 -0.66100 -0.66100 BUYX N7      7
   2     7 1     9 2    10 1     0 0     0 0     0 0   -9.330600   -2.669300   14.431700     1XA   0  0.69480  0.69480 BUYX C8      8
  15     8 2     0 0     0 0     0 0     0 0     0 0  -10.166600   -1.801500   14.656500     1XA   0 -0.57000 -0.57000 BUYX O9      9
   2     8 1    11 2    15 1     0 0     0 0     0 0   -8.000000   -2.615900   15.112600     1XA   0  0.08620  0.08620 BUYX C10    10
   2    10 2    12 1    21 1     0 0     0 0     0 0   -7.779800   -1.648700   16.102800     1XA   0 -0.15000 -0.15000 BUYX C11    11
   2    11 1    13 2    22 1     0 0     0 0     0 0   -6.548800   -1.580700   16.758101     1XA   0 -0.15000 -0.15000 BUYX C12    12
   2    12 2    14 1    23 1     0 0     0 0     0 0   -5.532600   -2.476400   16.427401     1XA   0 -0.15000 -0.15000 BUYX C13    13
   2    13 1    15 2    24 1     0 0     0 0     0 0   -5.743100   -3.440400   15.441600     1XA   0 -0.15000 -0.15000 BUYX C14    14
   2    10 1    14 2    25 1     0 0     0 0     0 0   -6.973300   -3.511800   14.783800     1XA   0 -0.15000 -0.15000 BUYX C15    15
   3     4 1    26 1    27 1    28 1     0 0     0 0  -10.015700   -5.582400   11.596100     1XA   0  0.36910  0.36910 BUYX C16    16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.666000   -7.545700   13.546200     1XA   0  0.00000  0.00000 BUYX H51    17
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.165800   -7.714600   12.616800     1XA   0  0.00000  0.00000 BUYX H52    18
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.490700   -8.292800   15.012700     1XA   0  0.00000  0.00000 BUYX H61    19
  41     6 1     0 0     0 0     0 0     0 0     0 0  -12.506100   -6.914700   14.566200     1XA   0  0.00000  0.00000 BUYX H62    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.568100   -0.946500   16.367500     1XA   0  0.15000  0.15000 BUYX H11    21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.384500   -0.828800   17.525999     1XA   0  0.15000  0.15000 BUYX H12    22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.574300   -2.422000   16.938400     1XA   0  0.15000  0.15000 BUYX H13    23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.948300   -4.136000   15.184000     1XA   0  0.15000  0.15000 BUYX H14    24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.118900   -4.265300   14.014400     1XA   0  0.15000  0.15000 BUYX H15    25
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.928400   -5.710200   11.570900     1XA   0  0.00000  0.00000 BUYX H161   26
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.465400   -6.326200   10.929500     1XA   0  0.00000  0.00000 BUYX H162   27
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.268800   -4.597600   11.188700     1XA   0  0.00000  0.00000 BUYX H163   28
   23    [CABWEH10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     8 1     5 1     4 2     3 2     0 0     0 0   -7.084400   -3.391400   16.731100     1XA   0  1.08960  1.08960 CABW S1      1
   2    23 1    13 2     9 1     0 0     0 0     0 0   -9.945300   -3.187900   12.971700     1XA   0 -0.15000 -0.15000 CABW C10     2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -5.816500   -4.088200   16.616301     1XA   0 -0.65000 -0.65000 CABW O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.191000   -2.135200   17.449800     1XA   0 -0.65000 -0.65000 CABW O2      4
   3     1 1    15 1    14 1     6 1     0 0     0 0   -7.775300   -3.179200   15.095000     1XA   0  0.24340  0.24340 CABW C1      5
   2     5 1     9 1     7 2     0 0     0 0     0 0   -8.945900   -4.123400   15.069600     1XA   0 -0.16660 -0.16660 CABW C2      6
   2     6 2    16 1     8 1     0 0     0 0     0 0   -9.208900   -4.779500   16.213301     1XA   0 -0.28820 -0.28820 CABW C3      7
   3     1 1     7 1    18 1    17 1     0 0     0 0   -8.303800   -4.526400   17.376101     1XA   0  0.24340  0.24340 CABW C4      8
   2     2 1     6 1    10 2     0 0     0 0     0 0   -9.743700   -4.272500   13.838100     1XA   0  0.02840  0.02840 CABW C5      9
   2     9 2    19 1    11 1     0 0     0 0     0 0  -10.295800   -5.513300   13.481700     1XA   0 -0.15000 -0.15000 CABW C6     10
   2    10 1    20 1    12 2     0 0     0 0     0 0  -11.035800   -5.661700   12.304800     1XA   0 -0.15000 -0.15000 CABW C7     11
   2    11 2    21 1    13 1     0 0     0 0     0 0  -11.232100   -4.571800   11.462300     1XA   0 -0.15000 -0.15000 CABW C8     12
   2     2 2    12 1    22 1     0 0     0 0     0 0  -10.686500   -3.335300   11.794900     1XA   0 -0.15000 -0.15000 CABW C9     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.013700   -3.445700   14.358000     1XA   0  0.00000  0.00000 CABW H11    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.077100   -2.134300   14.990900     1XA   0  0.00000  0.00000 CABW H12    15
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.040100   -5.465500   16.333000     1XA   0  0.15000  0.15000 CABW H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.804200   -5.439800   17.705000     1XA   0  0.00000  0.00000 CABW H41    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.836800   -4.051200   18.202101     1XA   0  0.00000  0.00000 CABW H42    18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.144400   -6.390300   14.106700     1XA   0  0.15000  0.15000 CABW H6     19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.453600   -6.631200   12.045500     1XA   0  0.15000  0.15000 CABW H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.807100   -4.686100   10.547100     1XA   0  0.15000  0.15000 CABW H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.838400   -2.481400   11.139200     1XA   0  0.15000  0.15000 CABW H9     22
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.546500   -2.202900   13.200500     1XA   0  0.15000  0.15000 CABW H10    23
    4    [CAFORM07,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     3 1     4 1     0 0     0 0     0 0   -8.737300   -4.035300   14.562600     1XA   0  1.02030  1.02030 CAFO C2      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.979000   -4.925400   15.031100     1XA   0 -0.90000 -0.90000 CAFO O3      2
  18     1 1     0 0     0 0     0 0     0 0     0 0   -9.781800   -3.508900   15.030400     1XA   0 -0.90000 -0.90000 CAFO O4      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -8.424400   -3.637500   13.538400     1XA   0 -0.22030 -0.22030 CAFO H2      4
   21    [CAGREH10,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     4 1     5 2     6 2     0 0     0 0  -10.745300   -6.252500   15.251900     1XA   0  1.66740  1.66740 CAFO S1      1
  49     4 1     7 2     8 2     9 1     0 0     0 0  -11.274700   -3.707400   16.091700     1XA   0  1.67170  1.67170 CAFO S2      2
  16     1 1    10 1     0 0     0 0     0 0     0 0   -9.367800   -5.490600   14.896400     1XA   0 -0.33370 -0.33370 CAFO O1      3
  16     1 1     2 1     0 0     0 0     0 0     0 0  -11.797600   -5.083700   15.492300     1XA   0 -0.36740 -0.36740 CAFO O2      4
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.152300   -6.956900   14.051400     1XA   0 -0.65000 -0.65000 CAFO O3      5
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.556700   -6.979500   16.488501     1XA   0 -0.65000 -0.65000 CAFO O4      6
  15     2 2     0 0     0 0     0 0     0 0     0 0  -12.367900   -2.761900   16.029301     1XA   0 -0.65000 -0.65000 CAFO O5      7
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.588600   -3.963100   17.337799     1XA   0 -0.65000 -0.65000 CAFO O6      8
  25     2 1    10 2     0 0     0 0     0 0     0 0  -10.195800   -3.319400   14.964800     1XA   0 -0.63800 -0.63800 CAFO N1      9
   2     3 1     9 2    11 1     0 0     0 0     0 0   -9.342800   -4.195300   14.571700     1XA   0  0.51380  0.51380 CAFO C1     10
   2    10 1    12 2    16 1     0 0     0 0     0 0   -8.207000   -3.879400   13.671300     1XA   0  0.08620  0.08620 CAFO C2     11
   2    11 2    13 1    17 1     0 0     0 0     0 0   -8.053700   -2.562500   13.214400     1XA   0 -0.15000 -0.15000 CAFO C3     12
   2    12 1    14 2    18 1     0 0     0 0     0 0   -6.997400   -2.229700   12.363600     1XA   0 -0.15000 -0.15000 CAFO C4     13
   2    13 2    15 1    19 1     0 0     0 0     0 0   -6.088600   -3.207500   11.964100     1XA   0 -0.15000 -0.15000 CAFO C5     14
   2    14 1    16 2    20 1     0 0     0 0     0 0   -6.232500   -4.518800   12.413800     1XA   0 -0.15000 -0.15000 CAFO C6     15
   2    11 1    15 2    21 1     0 0     0 0     0 0   -7.287500   -4.857300   13.265200     1XA   0 -0.15000 -0.15000 CAFO C7     16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.750500   -1.781700   13.513300     1XA   0  0.15000  0.15000 CAFO H3     17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.883600   -1.206400   12.012900     1XA   0  0.15000  0.15000 CAFO H4     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.266200   -2.946800   11.301700     1XA   0  0.15000  0.15000 CAFO H5     19
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.520700   -5.279600   12.100600     1XA   0  0.15000  0.15000 CAFO H6     20
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.368400   -5.889200   13.597900     1XA   0  0.15000  0.15000 CAFO H7     21
   27    [CALXES20,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  32     2 1    15 1    16 1    17 1     0 0     0 0  -11.029200   -5.895000   13.724300     1XA   0 -0.85300 -0.85300 CALX N1      1
   3     1 1     3 1     4 1    21 1     0 0     0 0  -11.329200   -4.483600   14.037000     1XA   0  0.56400  0.56400 CALX C1      2
   3     2 1    18 1    19 1    20 1     0 0     0 0  -12.176500   -4.438100   15.299500     1XA   0  0.00000  0.00000 CALX C2      3
   2     2 1     5 2     6 1     0 0     0 0     0 0  -10.061600   -3.602600   14.149900     1XA   0  0.56900  0.56900 CALX C3      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -9.780500   -2.780100   13.279800     1XA   0 -0.57000 -0.57000 CALX O1      5
  25     4 1     7 1    22 1     0 0     0 0     0 0   -9.277800   -3.795300   15.268600     1XA   0 -0.73010 -0.73010 CALX N2      6
   3     6 1     8 1    23 1    24 1     0 0     0 0   -7.995000   -3.104200   15.429200     1XA   0  0.36110  0.36110 CALX C4      7
   2     7 1     9 2    10 1     0 0     0 0     0 0   -6.887100   -4.133300   15.209000     1XA   0  0.56900  0.56900 CALX C5      8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -6.301900   -4.670400   16.145100     1XA   0 -0.57000 -0.57000 CALX O2      9
  25     8 1    11 1    25 1     0 0     0 0     0 0   -6.740100   -4.514900   13.883000     1XA   0 -0.73010 -0.73010 CALX N3     10
   3    10 1    12 1    26 1    27 1     0 0     0 0   -6.795900   -5.961500   13.620400     1XA   0  0.19410  0.19410 CALX C6     11
   2    11 1    13 2    14 1     0 0     0 0     0 0   -8.253400   -6.441700   13.627700     1XA   0  0.90600  0.90600 CALX C7     12
  15    12 2     0 0     0 0     0 0     0 0     0 0   -8.854300   -6.572100   14.745000     1XA   0 -0.90000 -0.90000 CALX O3     13
  18    12 1     0 0     0 0     0 0     0 0     0 0   -8.894100   -6.417200   12.529900     1XA   0 -0.90000 -0.90000 CALX O4     14
  44     1 1     0 0     0 0     0 0     0 0     0 0  -10.375100   -6.317700   14.430400     1XA   0  0.45000  0.45000 CALX H1     15
  44     1 1     0 0     0 0     0 0     0 0     0 0  -11.802100   -6.538500   13.576700     1XA   0  0.45000  0.45000 CALX H2     16
  44     1 1     0 0     0 0     0 0     0 0     0 0  -10.385500   -5.982600   12.893600     1XA   0  0.45000  0.45000 CALX H3     17
  41     3 1     0 0     0 0     0 0     0 0     0 0  -12.403600   -3.402700   15.575500     1XA   0  0.00000  0.00000 CALX H4     18
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.666700   -4.902600   16.150801     1XA   0  0.00000  0.00000 CALX H5     19
  41     3 1     0 0     0 0     0 0     0 0     0 0  -13.126300   -4.963400   15.151400     1XA   0  0.00000  0.00000 CALX H6     20
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.917900   -4.108500   13.192400     1XA   0  0.00000  0.00000 CALX H7     21
  43     6 1     0 0     0 0     0 0     0 0     0 0   -9.276100   -4.740800   15.662600     1XA   0  0.37000  0.37000 CALX H8     22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.938400   -2.733200   16.456400     1XA   0  0.00000  0.00000 CALX H9     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.888300   -2.267300   14.733800     1XA   0  0.00000  0.00000 CALX H10    24
  43    10 1     0 0     0 0     0 0     0 0     0 0   -7.294600   -3.981800   13.219900     1XA   0  0.37000  0.37000 CALX H11    25
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.218400   -6.505300   14.374500     1XA   0  0.00000  0.00000 CALX H12    26
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.348400   -6.131400   12.636600     1XA   0  0.00000  0.00000 CALX H13    27
    9    [CAMALD03,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     5 1     4 2     2 1     0 0     0 0     0 0   -7.594100   -3.586300   14.423900     1XA   0  0.90600  0.90600 CAMA C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0   -8.777700   -4.424200   14.832200     1XA   0 -0.21200 -0.21200 CAMA C2      2
   2     2 1     7 2     6 1     0 0     0 0     0 0   -9.933300   -4.187900   13.895000     1XA   0  0.90600  0.90600 CAMA C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.175100   -2.769600   15.307700     1XA   0 -0.90000 -0.90000 CAMA O1      4
  18     1 1     0 0     0 0     0 0     0 0     0 0   -7.017300   -3.879000   13.333700     1XA   0 -0.90000 -0.90000 CAMA O2      5
  18     3 1     0 0     0 0     0 0     0 0     0 0  -10.357900   -5.222100   13.283700     1XA   0 -0.90000 -0.90000 CAMA O3      6
  15     3 2     0 0     0 0     0 0     0 0     0 0  -10.488000   -3.048400   13.924600     1XA   0 -0.90000 -0.90000 CAMA O4      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.095000   -4.181100   15.852900     1XA   0  0.00000  0.00000 CAMA H21     8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.481500   -5.479600   14.829100     1XA   0  0.00000  0.00000 CAMA H22     9
   50    [CEFMEN,50,50,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    18 1    21 1     0 0     0 0     0 0     0 0    2.774700    9.194200    7.374000     1XA   0 -0.44700 -0.44700 CEFM S1      1
  49    29 1    30 1     0 0     0 0     0 0     0 0    6.192800   10.354600   14.778100     1XA   0 -0.08000 -0.08000 CEFM S2      2
  49    31 1    32 1     0 0     0 0     0 0     0 0    0.578200    7.015500    3.438000     1XA   0 -0.28600 -0.28600 CEFM S3      3
  15    23 2     0 0     0 0     0 0     0 0     0 0    6.713300    7.454100    6.753400     1XA   0 -0.57000 -0.57000 CEFM O1      4
  15    24 2     0 0     0 0     0 0     0 0     0 0    5.540600    5.659500    4.416400     1XA   0 -0.57000 -0.57000 CEFM O2      5
  16    24 1    36 1     0 0     0 0     0 0     0 0    5.194700    7.600500    3.356900     1XA   0 -0.65000 -0.65000 CEFM O3      6
  15    25 2     0 0     0 0     0 0     0 0     0 0    3.826600    8.765000   10.977700     1XA   0 -0.57000 -0.57000 CEFM O4      7
  16    11 1    27 1     0 0     0 0     0 0     0 0    4.853200   11.609100    8.886200     1XA   0 -0.21700 -0.21700 CEFM O5      8
  25    20 1    21 1    23 1     0 0     0 0     0 0    4.375600    7.194000    6.650100     1XA   0 -0.39400 -0.39400 CEFM N1      9
  25    22 1    25 1    39 1     0 0     0 0     0 0    5.319900    8.961800    9.241800     1XA   0 -0.65500 -0.65500 CEFM N2     10
  25     8 1    26 2     0 0     0 0     0 0     0 0    5.304000   11.806500   10.197200     1XA   0 -0.51300 -0.51300 CEFM N3     11
  25    28 1    30 2     0 0     0 0     0 0     0 0    6.169500   12.029500   12.840200     1XA   0 -0.56530 -0.56530 CEFM N4     12
  25    30 1    42 1    43 1     0 0     0 0     0 0    7.012500   12.898300   14.830300     1XA   0 -0.88400 -0.88400 CEFM N5     13
  25    15 1    32 1    33 1     0 0     0 0     0 0   -0.029700    4.356900    3.587600     1XA   0  0.31400  0.31400 CEFM N6     14
  25    14 1    16 2     0 0     0 0     0 0     0 0    0.545000    3.165500    3.827800     1XA   0 -0.41800 -0.41800 CEFM N7     15
  25    15 2    17 1     0 0     0 0     0 0     0 0    1.826800    3.435700    4.039500     1XA   0  0.00000  0.00000 CEFM N8     16
  25    16 1    32 2     0 0     0 0     0 0     0 0    2.070600    4.785400    3.940400     1XA   0 -0.33810 -0.33810 CEFM N9     17
   3     1 1    19 1    34 1    35 1     0 0     0 0    1.864400    8.466700    5.982300     1XA   0  0.36820  0.36820 CEFM C1     18
   2    18 1    20 2    31 1     0 0     0 0     0 0    2.769500    7.763100    4.989300     1XA   0 -0.27640 -0.27640 CEFM C2     19
   2     9 1    19 2    24 1     0 0     0 0     0 0    3.976200    7.255200    5.344300     1XA   0  0.12340  0.12340 CEFM C3     20
   3     1 1     9 1    22 1    37 1     0 0     0 0    3.591000    7.625500    7.791500     1XA   0  0.44200  0.44200 CEFM C4     21
   3    10 1    21 1    23 1    38 1     0 0     0 0    4.933400    7.688600    8.585700     1XA   0  0.27800  0.27800 CEFM C5     22
   2     4 2     9 1    22 1     0 0     0 0     0 0    5.594100    7.403600    7.207000     1XA   0  0.57700  0.57700 CEFM C6     23
   2     5 2     6 1    20 1     0 0     0 0     0 0    4.951800    6.722800    4.349100     1XA   0  0.70560  0.70560 CEFM C7     24
   2     7 2    10 1    26 1     0 0     0 0     0 0    4.691400    9.398500   10.388600     1XA   0  0.63000  0.63000 CEFM C8     25
   2    11 2    25 1    28 1     0 0     0 0     0 0    5.200800   10.735700   10.936600     1XA   0  0.53600  0.53600 CEFM C9     26
   3     8 1    40 1    46 1    47 1     0 0     0 0    4.858500   12.864900    8.215700     1XA   0  0.28000  0.28000 CEFM C10    27
   2    12 1    26 1    29 2     0 0     0 0     0 0    5.633100   10.841000   12.334600     1XA   0  0.14120  0.14120 CEFM C11    28
   2     2 1    28 2    41 1     0 0     0 0     0 0    5.579500    9.820900   13.269500     1XA   0 -0.11000 -0.11000 CEFM C12    29
   2     2 1    12 2    13 1     0 0     0 0     0 0    6.481000   11.902300   14.103500     1XA   0  0.46210  0.46210 CEFM C13    30
   3     3 1    19 1    44 1    45 1     0 0     0 0    2.243900    7.746100    3.565100     1XA   0  0.36820  0.36820 CEFM C14    31
   2     3 1    14 1    17 2     0 0     0 0     0 0    0.914000    5.338900    3.663800     1XA   0  0.24250  0.24250 CEFM C15    32
   3    14 1    48 1    49 1    50 1     0 0     0 0   -1.434800    4.449500    3.308900     1XA   0  0.25560  0.25560 CEFM C16    33
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.344800    9.299000    5.496000     1XA   0  0.00000  0.00000 CEFM H11    34
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.108100    7.774900    6.367900     1XA   0  0.00000  0.00000 CEFM H12    35
  42     6 1     0 0     0 0     0 0     0 0     0 0    5.915000    7.159900    2.857500     1XA   0  0.50000  0.50000 CEFM H31    36
  41    21 1     0 0     0 0     0 0     0 0     0 0    2.910000    6.848000    8.156200     1XA   0  0.00000  0.00000 CEFM H41    37
  41    22 1     0 0     0 0     0 0     0 0     0 0    5.072700    6.846100    9.276300     1XA   0  0.00000  0.00000 CEFM H51    38
  43    10 1     0 0     0 0     0 0     0 0     0 0    5.877600    9.655600    8.746500     1XA   0  0.37000  0.37000 CEFM H21    39
  41    27 1     0 0     0 0     0 0     0 0     0 0    5.873400   13.272900    8.184300     1XA   0  0.00000  0.00000 CEFM H103   40
  41    29 1     0 0     0 0     0 0     0 0     0 0    5.214000    8.809800   13.157100     1XA   0  0.15000  0.15000 CEFM H121   41
  43    13 1     0 0     0 0     0 0     0 0     0 0    7.402400   13.658600   14.283700     1XA   0  0.40000  0.40000 CEFM H510   42
  43    13 1     0 0     0 0     0 0     0 0     0 0    7.575600   12.640100   15.630900     1XA   0  0.40000  0.40000 CEFM H520   43
  41    31 1     0 0     0 0     0 0     0 0     0 0    2.882000    7.206000    2.862600     1XA   0  0.00000  0.00000 CEFM H141   44
  41    31 1     0 0     0 0     0 0     0 0     0 0    2.181200    8.778200    3.202200     1XA   0  0.00000  0.00000 CEFM H142   45
  41    27 1     0 0     0 0     0 0     0 0     0 0    4.508100   12.710600    7.191900     1XA   0  0.00000  0.00000 CEFM H1     46
  41    27 1     0 0     0 0     0 0     0 0     0 0    4.184200   13.565000    8.718300     1XA   0  0.00000  0.00000 CEFM H2     47
  41    33 1     0 0     0 0     0 0     0 0     0 0   -1.906100    5.061100    4.082200     1XA   0  0.00000  0.00000 CEFM H4     48
  41    33 1     0 0     0 0     0 0     0 0     0 0   -1.568500    4.902100    2.323300     1XA   0  0.00000  0.00000 CEFM H5     49
  41    33 1     0 0     0 0     0 0     0 0     0 0   -1.876800    3.449500    3.314000     1XA   0  0.00000  0.00000 CEFM H6     50
   32    [CETROI01,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1    10 1     0 0     0 0     0 0     0 0  -10.124500   -2.806900   15.605600     1XA   0 -0.46000 -0.46000 UNCH S1      1
   3     1 1     3 1    11 1    18 1     0 0     0 0   -8.752900   -1.587100   15.478800     1XA   0  0.43000  0.43000 UNCH C1      2
   3     2 1     4 1    13 1    19 1     0 0     0 0   -7.399400   -2.308700   15.664600     1XA   0  0.28000  0.28000 UNCH C2      3
  16     3 1     5 1     0 0     0 0     0 0     0 0   -7.141200   -3.289300   14.643100     1XA   0 -0.56000 -0.56000 UNCH O1      4
   3     4 1     6 1    10 1    20 1     0 0     0 0   -8.059400   -4.398000   14.693300     1XA   0  0.28000  0.28000 UNCH C3      5
   3     5 1     7 1    14 1    21 1     0 0     0 0   -7.592100   -5.425400   13.654900     1XA   0  0.28000  0.28000 UNCH C4      6
   3     6 1     8 1    15 1    22 1     0 0     0 0   -8.559200   -6.610400   13.578400     1XA   0  0.28000  0.28000 UNCH C5      7
   3     7 1     9 1    16 1    23 1     0 0     0 0   -9.986300   -6.101500   13.347900     1XA   0  0.28000  0.28000 UNCH C6      8
  16     8 1    10 1     0 0     0 0     0 0     0 0  -10.355000   -5.153000   14.369600     1XA   0 -0.56000 -0.56000 UNCH O2      9
   3     1 1     5 1     9 1    24 1     0 0     0 0   -9.510700   -4.000700   14.366600     1XA   0  0.51000  0.51000 UNCH C7     10
   1     2 1    12 3     0 0     0 0     0 0     0 0   -8.814200   -0.836100   14.210100     1XA   0  0.35710  0.35710 UNCH C8     11
  24    11 3     0 0     0 0     0 0     0 0     0 0   -8.858100   -0.251900   13.207700     1XA   0 -0.55710 -0.55710 UNCH N1     12
   3     3 1    25 1    26 1    27 1     0 0     0 0   -6.217200   -1.339600   15.664200     1XA   0  0.00000  0.00000 UNCH C9     13
  16     6 1    30 1     0 0     0 0     0 0     0 0   -6.285900   -5.919100   13.995600     1XA   0 -0.68000 -0.68000 UNCH O3     14
  16     7 1    31 1     0 0     0 0     0 0     0 0   -8.146300   -7.483800   12.527500     1XA   0 -0.68000 -0.68000 UNCH O4     15
   3     8 1    17 1    28 1    29 1     0 0     0 0  -11.004000   -7.245700   13.394000     1XA   0  0.28000  0.28000 UNCH C10    16
  16    16 1    32 1     0 0     0 0     0 0     0 0  -12.321100   -6.721100   13.210000     1XA   0 -0.68000 -0.68000 UNCH O5     17
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.892800   -0.881700   16.306000     1XA   0  0.00000  0.00000 UNCH H1     18
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.388300   -2.818900   16.638000     1XA   0  0.00000  0.00000 UNCH H2     19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.986300   -4.865100   15.685700     1XA   0  0.00000  0.00000 UNCH H3     20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.483700   -4.957100   12.668300     1XA   0  0.00000  0.00000 UNCH H4     21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.504500   -7.180200   14.514700     1XA   0  0.00000  0.00000 UNCH H5     22
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.076000   -5.607400   12.371200     1XA   0  0.00000  0.00000 UNCH H6     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.577300   -3.510400   13.388200     1XA   0  0.00000  0.00000 UNCH H7     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.346600   -0.552300   16.412800     1XA   0  0.00000  0.00000 UNCH H8     25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.072500   -0.878200   14.681600     1XA   0  0.00000  0.00000 UNCH H9     26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.290100   -1.879700   15.887300     1XA   0  0.00000  0.00000 UNCH H10    27
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.818100   -7.985100   12.609900     1XA   0  0.00000  0.00000 UNCH H11    28
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.989000   -7.748400   14.366700     1XA   0  0.00000  0.00000 UNCH H12    29
  42    14 1     0 0     0 0     0 0     0 0     0 0   -5.729300   -5.124800   14.121800     1XA   0  0.40000  0.40000 UNCH H13    30
  42    15 1     0 0     0 0     0 0     0 0     0 0   -7.187800   -7.626300   12.667500     1XA   0  0.40000  0.40000 UNCH H14    31
  42    17 1     0 0     0 0     0 0     0 0     0 0  -12.394400   -5.970700   13.831100     1XA   0  0.40000  0.40000 UNCH H15    32
   35    [CEWCUC10,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 2     3 1     9 1    15 1     0 0     0 0   -8.317800   -2.692100   13.571000     1XA   0  1.11700  1.11700 UNCH P1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.243800   -1.726800   13.095100     1XA   0 -0.70000 -0.70000 UNCH O1      2
   2     1 1     4 2     8 1     0 0     0 0     0 0   -9.776200   -2.602400   12.512800     1XA   0 -0.13900 -0.13900 UNCH C1      3
   2     3 2     5 1    21 1     0 0     0 0     0 0  -10.155500   -1.354000   11.994100     1XA   0 -0.15000 -0.15000 UNCH C2      4
   2     4 1     6 2    22 1     0 0     0 0     0 0  -11.284000   -1.231600   11.183400     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     5 2     7 1    23 1     0 0     0 0     0 0  -12.046900   -2.356500   10.879400     1XA   0 -0.15000 -0.15000 UNCH C4      6
   2     6 1     8 2    24 1     0 0     0 0     0 0  -11.680900   -3.603100   11.383400     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     3 1     7 2    25 1     0 0     0 0     0 0  -10.551600   -3.727100   12.195400     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     1 1    10 2    14 1     0 0     0 0     0 0   -7.711300   -4.391000   13.544700     1XA   0 -0.13900 -0.13900 UNCH C7      9
   2     9 2    11 1    26 1     0 0     0 0     0 0   -6.847000   -4.781000   12.509300     1XA   0 -0.15000 -0.15000 UNCH C8     10
   2    10 1    12 2    27 1     0 0     0 0     0 0   -6.363500   -6.087600   12.437900     1XA   0 -0.15000 -0.15000 UNCH C9     11
   2    11 2    13 1    28 1     0 0     0 0     0 0   -6.737100   -7.020700   13.402200     1XA   0 -0.15000 -0.15000 UNCH C10    12
   2    12 1    14 2    29 1     0 0     0 0     0 0   -7.591000   -6.647500   14.438300     1XA   0 -0.15000 -0.15000 UNCH C11    13
   2     9 1    13 2    30 1     0 0     0 0     0 0   -8.076000   -5.340000   14.510800     1XA   0 -0.15000 -0.15000 UNCH C12    14
   2     1 1    16 2    20 1     0 0     0 0     0 0   -8.826400   -2.305800   15.258200     1XA   0 -0.13900 -0.13900 UNCH C13    15
   2    15 2    17 1    31 1     0 0     0 0     0 0   -7.855700   -1.855600   16.167299     1XA   0 -0.15000 -0.15000 UNCH C14    16
   2    16 1    18 2    32 1     0 0     0 0     0 0   -8.197400   -1.558500   17.486700     1XA   0 -0.15000 -0.15000 UNCH C15    17
   2    17 2    19 1    33 1     0 0     0 0     0 0   -9.515000   -1.706200   17.913601     1XA   0 -0.15000 -0.15000 UNCH C16    18
   2    18 1    20 2    34 1     0 0     0 0     0 0  -10.490500   -2.148100   17.021900     1XA   0 -0.15000 -0.15000 UNCH C17    19
   2    15 1    19 2    35 1     0 0     0 0     0 0  -10.149800   -2.446200   15.701000     1XA   0 -0.15000 -0.15000 UNCH C18    20
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.558100   -0.472100   12.222400     1XA   0  0.15000  0.15000 UNCH H10    21
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.563800   -0.259100   10.786100     1XA   0  0.15000  0.15000 UNCH H11    22
  41     6 1     0 0     0 0     0 0     0 0     0 0  -12.924400   -2.262400   10.244800     1XA   0  0.15000  0.15000 UNCH H12    23
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.273900   -4.481400   11.140000     1XA   0  0.15000  0.15000 UNCH H13    24
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.285900   -4.711200   12.573000     1XA   0  0.15000  0.15000 UNCH H14    25
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.545600   -4.053400   11.756700     1XA   0  0.15000  0.15000 UNCH H15    26
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.692300   -6.374500   11.632400     1XA   0  0.15000  0.15000 UNCH H16    27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.357800   -8.038000   13.349100     1XA   0  0.15000  0.15000 UNCH H17    28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.876600   -7.375400   15.193800     1XA   0  0.15000  0.15000 UNCH H18    29
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.738100   -5.073800   15.330800     1XA   0  0.15000  0.15000 UNCH H19    30
  41    16 1     0 0     0 0     0 0     0 0     0 0   -6.825100   -1.731100   15.836800     1XA   0  0.15000  0.15000 UNCH H20    31
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.435900   -1.207700   18.178600     1XA   0  0.15000  0.15000 UNCH H21    32
  41    18 1     0 0     0 0     0 0     0 0     0 0   -9.782600   -1.471400   18.940599     1XA   0  0.15000  0.15000 UNCH H22    33
  41    19 1     0 0     0 0     0 0     0 0     0 0  -11.519800   -2.256700   17.355101     1XA   0  0.15000  0.15000 UNCH H23    34
  41    20 1     0 0     0 0     0 0     0 0     0 0  -10.930100   -2.786000   15.024800     1XA   0  0.15000  0.15000 UNCH H24    35
   30    [CEWVIJ10,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     7 2     0 0     0 0     0 0     0 0     0 0  -10.106800   -2.822200   15.486400     1XA   0 -0.57000 -0.57000 UNCH O1      1
  15    10 2     0 0     0 0     0 0     0 0     0 0   -6.940300   -2.057400   12.191800     1XA   0 -0.57000 -0.57000 UNCH O2      2
  25     7 1    10 1    12 1     0 0     0 0     0 0   -8.542100   -2.409500   13.846700     1XA   0 -0.42010 -0.42010 UNCH N1      3
  25     7 1     8 1    13 1     0 0     0 0     0 0   -9.458100   -4.603000   14.178100     1XA   0 -0.42310 -0.42310 UNCH N2      4
  25     9 1    11 1    17 1     0 0     0 0     0 0   -7.189300   -4.934800   11.552100     1XA   0  0.03320  0.03320 UNCH N3      5
  25     8 1    11 2     0 0     0 0     0 0     0 0   -8.566900   -6.295600   12.650700     1XA   0 -0.56530 -0.56530 UNCH N4      6
   2     1 2     3 1     4 1     0 0     0 0     0 0   -9.415300   -3.258100   14.560800     1XA   0  0.69000  0.69000 UNCH C1      7
   2     4 1     6 1     9 2     0 0     0 0     0 0   -8.654000   -5.030200   13.147700     1XA   0  0.29020  0.29020 UNCH C2      8
   2     5 1     8 2    10 1     0 0     0 0     0 0   -7.822400   -4.177700   12.493300     1XA   0 -0.23660 -0.23660 UNCH C3      9
   2     2 2     3 1     9 1     0 0     0 0     0 0   -7.704900   -2.799500   12.799300     1XA   0  0.71500  0.71500 UNCH C4     10
   2     5 1     6 2    18 1     0 0     0 0     0 0   -7.672800   -6.210700   11.685600     1XA   0  0.03650  0.03650 UNCH C5     11
   3     3 1    19 1    20 1    21 1     0 0     0 0   -8.514800   -1.020900   14.261700     1XA   0  0.30010  0.30010 UNCH C6     12
   3     4 1    14 1    22 1    23 1     0 0     0 0  -10.332100   -5.540800   14.879500     1XA   0  0.30010  0.30010 UNCH C7     13
   3    13 1    15 1    16 1    24 1     0 0     0 0   -9.589800   -6.416400   15.908000     1XA   0  0.00000  0.00000 UNCH C8     14
   3    14 1    25 1    26 1    27 1     0 0     0 0  -10.535200   -7.488400   16.453600     1XA   0  0.00000  0.00000 UNCH C9     15
   3    14 1    28 1    29 1    30 1     0 0     0 0   -9.018700   -5.591700   17.062700     1XA   0  0.00000  0.00000 UNCH C10    16
  43     5 1     0 0     0 0     0 0     0 0     0 0   -6.497900   -4.610500   10.887800     1XA   0  0.27000  0.27000 UNCH H1     17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.338200   -7.025800   11.056900     1XA   0  0.15000  0.15000 UNCH H2     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.190600   -0.970100   15.306300     1XA   0  0.00000  0.00000 UNCH H3     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.526300   -0.607300   14.193200     1XA   0  0.00000  0.00000 UNCH H4     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.841800   -0.413900   13.651100     1XA   0  0.00000  0.00000 UNCH H5     21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.139100   -4.988900   15.376500     1XA   0  0.00000  0.00000 UNCH H6     22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.815900   -6.173200   14.123800     1XA   0  0.00000  0.00000 UNCH H7     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.754200   -6.926900   15.413400     1XA   0  0.00000  0.00000 UNCH H8     24
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.919200   -8.117200   15.643300     1XA   0  0.00000  0.00000 UNCH H9     25
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.390700   -7.039100   16.969500     1XA   0  0.00000  0.00000 UNCH H10    26
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.015900   -8.141000   17.163500     1XA   0  0.00000  0.00000 UNCH H11    27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.262900   -4.884000   16.708300     1XA   0  0.00000  0.00000 UNCH H12    28
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.535700   -6.241000   17.801001     1XA   0  0.00000  0.00000 UNCH H13    29
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.804500   -5.026000   17.574400     1XA   0  0.00000  0.00000 UNCH H14    30
   22    [CEWYIM30,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    15 1     4 1     0 0     0 0     0 0     0 0   -7.491500   -7.123500   13.898500     1XA   0 -0.53250 -0.53250 CEWY O1      1
  16    16 1    10 1     0 0     0 0     0 0     0 0   -7.707500   -5.034100   17.406500     1XA   0 -0.53250 -0.53250 CEWY O2      2
   2     9 1     8 1     4 2     0 0     0 0     0 0   -8.591200   -4.954200   14.051200     1XA   0  0.00000  0.00000 CEWY C1      3
   2     1 1     3 2     5 1     0 0     0 0     0 0   -8.128300   -6.082200   13.300700     1XA   0  0.08250  0.08250 CEWY C2      4
   2     4 1    17 1     6 2     0 0     0 0     0 0   -8.356700   -6.116700   11.926600     1XA   0 -0.15000 -0.15000 CEWY C3      5
   2     5 2    18 1     7 1     0 0     0 0     0 0   -9.056400   -5.070300   11.286000     1XA   0 -0.15000 -0.15000 CEWY C4      6
   2     6 1    19 1     8 2     0 0     0 0     0 0   -9.538400   -3.973500   12.009000     1XA   0 -0.15000 -0.15000 CEWY C5      7
   2     3 1     7 2    14 1     0 0     0 0     0 0   -9.284300   -3.940800   13.417000     1XA   0  0.00000  0.00000 CEWY C6      8
   2     3 1    14 1    10 2     0 0     0 0     0 0   -8.721300   -4.218700   15.346000     1XA   0  0.00000  0.00000 CEWY C7      9
   2     2 1     9 2    11 1     0 0     0 0     0 0   -8.460500   -4.112800   16.749701     1XA   0  0.08250  0.08250 CEWY C8     10
   2    10 1    20 1    12 2     0 0     0 0     0 0   -8.977700   -3.025300   17.450800     1XA   0 -0.15000 -0.15000 CEWY C9     11
   2    11 2    21 1    13 1     0 0     0 0     0 0   -9.724800   -2.028500   16.785299     1XA   0 -0.15000 -0.15000 CEWY C10    12
   2    12 1    22 1    14 2     0 0     0 0     0 0   -9.966400   -2.103200   15.409000     1XA   0 -0.15000 -0.15000 CEWY C11    13
   2     8 1     9 1    13 2     0 0     0 0     0 0   -9.444100   -3.232500   14.701900     1XA   0  0.00000  0.00000 CEWY C12    14
  42     1 1     0 0     0 0     0 0     0 0     0 0   -7.704800   -7.089000   14.845500     1XA   0  0.45000  0.45000 CEWY H1     15
  42     2 1     0 0     0 0     0 0     0 0     0 0   -7.183000   -5.508200   16.740400     1XA   0  0.45000  0.45000 CEWY H2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.003700   -6.963900   11.343600     1XA   0  0.15000  0.15000 CEWY H3     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.227800   -5.124800   10.213000     1XA   0  0.15000  0.15000 CEWY H4     18
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.084200   -3.167900   11.531000     1XA   0  0.15000  0.15000 CEWY H5     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.793500   -2.936700   18.518700     1XA   0  0.15000  0.15000 CEWY H6     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.111600   -1.185700   17.354401     1XA   0  0.15000  0.15000 CEWY H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.531000   -1.340700   14.884600     1XA   0  0.15000  0.15000 CEWY H8     22
   17    [CIHWUL10,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1     5 1     0 0     0 0     0 0     0 0   -9.915300   -6.324500   16.038601     1XA   0 -0.29600 -0.29600 UNCH O1      1
  16     6 1     7 1     0 0     0 0     0 0     0 0   -7.138600   -4.202400   14.641200     1XA   0 -0.29600 -0.29600 UNCH O2      2
  16     8 1     9 1     0 0     0 0     0 0     0 0   -9.700700   -2.121900   12.831900     1XA   0 -0.29600 -0.29600 UNCH O3      3
   3     1 1     5 1    10 1    11 1     0 0     0 0   -9.830200   -5.178500   16.888399     1XA   0 -0.05200 -0.05200 UNCH C1      4
   3     1 1     4 1     6 1    12 1     0 0     0 0   -8.676100   -5.592600   16.008600     1XA   0  0.04800  0.04800 UNCH C2      5
   3     2 1     5 1     7 1    13 1     0 0     0 0   -8.357200   -4.960100   14.670400     1XA   0  0.04800  0.04800 UNCH C3      6
   3     2 1     6 1     8 1    14 1     0 0     0 0   -8.349900   -3.463700   14.424600     1XA   0  0.04800  0.04800 UNCH C4      7
   3     3 1     7 1     9 1    15 1     0 0     0 0   -8.469500   -2.834500   13.052500     1XA   0  0.04800  0.04800 UNCH C5      8
   3     3 1     8 1    16 1    17 1     0 0     0 0   -9.468500   -3.265400   12.006600     1XA   0 -0.05200 -0.05200 UNCH C6      9
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.411900   -4.307700   16.614401     1XA   0  0.10000  0.10000 UNCH H1     10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.747400   -5.349400   17.954300     1XA   0  0.10000  0.10000 UNCH H2     11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.833900   -6.065900   16.506399     1XA   0  0.10000  0.10000 UNCH H3     12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.539900   -5.598000   13.810200     1XA   0  0.10000  0.10000 UNCH H4     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.672300   -2.829600   15.245800     1XA   0  0.10000  0.10000 UNCH H5     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.568300   -2.347600   12.689300     1XA   0  0.10000  0.10000 UNCH H6     15
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.071700   -4.145400   12.189100     1XA   0  0.10000  0.10000 UNCH H7     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.225800   -3.092000   10.965700     1XA   0  0.10000  0.10000 UNCH H8     17
   25    [CIJXOI10,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    13 1    10 1     7 1     2 1     0 0     0 0   -9.841700   -5.639400   14.066700     1XA   0  0.34610  0.34610 CIJX C7      1
   3     1 1    15 1    14 1     3 1     0 0     0 0  -10.445700   -5.142500   15.399000     1XA   0  0.00000  0.00000 CIJX C8      2
   3     2 1    16 1     8 1     4 1     0 0     0 0  -10.029500   -3.662300   15.650200     1XA   0  0.00000  0.00000 CIJX C9      3
   3     3 1    17 1     6 1     5 1     0 0     0 0   -9.165800   -3.180900   14.457400     1XA   0  0.12200  0.12200 CIJX C10     4
   2     4 1    10 2     9 1     0 0     0 0     0 0   -8.005300   -4.144700   14.357100     1XA   0  0.27800  0.27800 CIJX C11     5
   2     4 1    11 2     7 1     0 0     0 0     0 0   -9.996800   -3.352500   13.189200     1XA   0  0.44800  0.44800 CIJX C12     6
   3     1 1     6 1    19 1    18 1     0 0     0 0  -10.387200   -4.794800   12.902100     1XA   0  0.06100  0.06100 CIJX C13     7
   3     3 1    22 1    21 1    20 1     0 0     0 0  -11.237700   -2.764900   15.906100     1XA   0  0.00000  0.00000 CIJX C14     8
   3     5 1    25 1    24 1    23 1     0 0     0 0   -6.574500   -3.771600   14.469100     1XA   0  0.06100  0.06100 CIJX C15     9
  25     1 1     5 2    12 1     0 0     0 0     0 0   -8.366500   -5.363600   14.155100     1XA   0 -0.14610 -0.14610 CIJX N7     10
  15     6 2     0 0     0 0     0 0     0 0     0 0  -10.287700   -2.422900   12.451300     1XA   0 -0.57000 -0.57000 CIJX O12    11
  43    10 1     0 0     0 0     0 0     0 0     0 0   -7.674500   -6.115600   14.069400     1XA   0  0.40000  0.40000 CIJX H1     12
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.984100   -6.712500   13.913800     1XA   0  0.00000  0.00000 CIJX H7     13
  41     2 1     0 0     0 0     0 0     0 0     0 0  -10.079900   -5.760400   16.229500     1XA   0  0.00000  0.00000 CIJX H81    14
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.536400   -5.254200   15.380400     1XA   0  0.00000  0.00000 CIJX H82    15
  41     3 1     0 0     0 0     0 0     0 0     0 0   -9.409000   -3.638800   16.557100     1XA   0  0.00000  0.00000 CIJX H9     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.819700   -2.150400   14.568500     1XA   0  0.00000  0.00000 CIJX H10    17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.476800   -4.868800   12.838300     1XA   0  0.00000  0.00000 CIJX H131   18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.935800   -5.095300   11.950600     1XA   0  0.00000  0.00000 CIJX H132   19
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.779400   -3.098100   16.797600     1XA   0  0.00000  0.00000 CIJX H141   20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.921600   -1.729800   16.072300     1XA   0  0.00000  0.00000 CIJX H142   21
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.939900   -2.775100   15.066300     1XA   0  0.00000  0.00000 CIJX H143   22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.329100   -3.053900   13.681000     1XA   0  0.00000  0.00000 CIJX H151   23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.914700   -4.638900   14.377200     1XA   0  0.00000  0.00000 CIJX H152   24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.403500   -3.297200   15.439700     1XA   0  0.00000  0.00000 CIJX H153   25
   20    [CIKSEU10,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    12 1     2 2     0 0     0 0     0 0     0 0   -7.329100   -5.792200   12.914400     1XA   0 -0.62100 -0.62100 CIKS N1      1
   2     1 2    20 1     3 1     0 0     0 0     0 0   -7.927100   -6.659600   13.674500     1XA   0  0.60100  0.60100 CIKS C2      2
  25     2 1     4 2     0 0     0 0     0 0     0 0   -8.901300   -6.392900   14.610400     1XA   0 -0.66100 -0.66100 CIKS N3      3
   2     3 2    13 1     5 1     0 0     0 0     0 0   -9.255900   -5.145000   14.743900     1XA   0  0.48560  0.48560 CIKS C3      4
   2     4 1    14 1     6 2     0 0     0 0     0 0  -10.303000   -4.756000   15.731500     1XA   0  0.07940  0.07940 CIKS C4      5
   2     5 2    16 1     7 1     0 0     0 0     0 0  -10.585100   -3.440300   15.779500     1XA   0  0.02100  0.02100 CIKS C5      6
  25     6 1     8 2     0 0     0 0     0 0     0 0  -10.012500   -2.434500   15.020200     1XA   0 -0.62100 -0.62100 CIKS N6      7
   2     7 2    13 1     9 1     0 0     0 0     0 0   -9.094400   -2.801000   14.159000     1XA   0  0.48560  0.48560 CIKS C6      8
   2     8 1    17 1    10 2     0 0     0 0     0 0   -8.457900   -1.738600   13.324900     1XA   0 -0.13560 -0.13560 CIKS C7      9
   2     9 2    18 1    11 1     0 0     0 0     0 0   -7.521300   -2.139400   12.451200     1XA   0 -0.15000 -0.15000 CIKS C8     10
   2    10 1    19 1    12 2     0 0     0 0     0 0   -7.144300   -3.535500   12.321600     1XA   0 -0.15000 -0.15000 CIKS C9     11
   2     1 1    11 2    13 1     0 0     0 0     0 0   -7.725700   -4.488700   13.080300     1XA   0  0.27100  0.27100 CIKS C91    12
  25     4 1     8 1    12 1     0 0     0 0     0 0   -8.701500   -4.125100   14.000500     1XA   0 -0.20000 -0.20000 CIKS N9     13
   1     5 1    15 3     0 0     0 0     0 0     0 0  -10.949000   -5.708700   16.555401     1XA   0  0.49210  0.49210 CIKS C10    14
  24    14 3     0 0     0 0     0 0     0 0     0 0  -11.503800   -6.455200   17.250099     1XA   0 -0.55710 -0.55710 CIKS N11    15
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.341100   -3.083400   16.478901     1XA   0  0.15000  0.15000 CIKS H8     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.769900   -0.711600   13.455200     1XA   0  0.15000  0.15000 CIKS H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.016900   -1.420500   11.812300     1XA   0  0.15000  0.15000 CIKS H5     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.379600   -3.795700   11.596100     1XA   0  0.15000  0.15000 CIKS H4     19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.637400   -7.719600   13.572700     1XA   0  0.06000  0.06000 CIKS H2     20
   35    [CILBII,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     8 1    18 1    26 1     0 0     0 0  -10.487600   -4.955300   13.777700     1XA   0  0.56000  0.56000 CIKS C1      1
   3     1 1     3 1     9 1    27 1     0 0     0 0   -9.733200   -5.325200   12.487600     1XA   0  0.28000  0.28000 CIKS C2      2
   3     2 1     4 1    12 1    28 1     0 0     0 0   -8.277000   -5.680600   12.835500     1XA   0  0.28000  0.28000 CIKS C3      3
   3     3 1     5 1    15 1    29 1     0 0     0 0   -7.615100   -4.558000   13.667400     1XA   0  0.28000  0.28000 CIKS C4      4
   3     4 1     6 1    18 1    30 1     0 0     0 0   -8.495200   -4.256100   14.891200     1XA   0  0.28000  0.28000 CIKS C5      5
   3     5 1    19 1    31 1    32 1     0 0     0 0   -7.963000   -3.091000   15.740800     1XA   0  0.28000  0.28000 CIKS C6      6
   3     8 1    33 1    34 1    35 1     0 0     0 0  -12.631700   -4.304000   14.545200     1XA   0  0.28000  0.28000 CIKS C7      7
  16     1 1     7 1     0 0     0 0     0 0     0 0  -11.800500   -4.538300   13.415400     1XA   0 -0.56000 -0.56000 CIKS O1      8
  16     2 1    22 1     0 0     0 0     0 0     0 0  -10.351500   -6.480900   11.912700     1XA   0 -0.27100 -0.27100 CIKS O2      9
  18    22 1     0 0     0 0     0 0     0 0     0 0  -12.002000   -7.168900   10.629000     1XA   0 -0.52000 -0.52000 CIKS O21    10
  15    22 2     0 0     0 0     0 0     0 0     0 0  -11.306000   -5.061400   10.429500     1XA   0 -0.52000 -0.52000 CIKS O22    11
  16     3 1    23 1     0 0     0 0     0 0     0 0   -7.514100   -5.787700   11.621000     1XA   0 -0.27100 -0.27100 CIKS O3     12
  18    23 1     0 0     0 0     0 0     0 0     0 0   -7.848300   -8.017600   11.798500     1XA   0 -0.52000 -0.52000 CIKS O31    13
  15    23 2     0 0     0 0     0 0     0 0     0 0   -6.657100   -7.155800   10.123600     1XA   0 -0.52000 -0.52000 CIKS O32    14
  16     4 1    24 1     0 0     0 0     0 0     0 0   -6.342200   -5.062900   14.086000     1XA   0 -0.27100 -0.27100 CIKS O4     15
  18    24 1     0 0     0 0     0 0     0 0     0 0   -5.542400   -3.007800   13.602000     1XA   0 -0.52000 -0.52000 CIKS O41    16
  15    24 2     0 0     0 0     0 0     0 0     0 0   -4.174000   -4.685900   14.134000     1XA   0 -0.52000 -0.52000 CIKS O42    17
  16     1 1     5 1     0 0     0 0     0 0     0 0   -9.811000   -3.898400   14.451800     1XA   0 -0.56000 -0.56000 CIKS O5     18
  16     6 1    25 1     0 0     0 0     0 0     0 0   -8.788900   -2.993300   16.904400     1XA   0 -0.27100 -0.27100 CIKS O6     19
  18    25 1     0 0     0 0     0 0     0 0     0 0   -9.157500   -1.802300   18.720800     1XA   0 -0.52000 -0.52000 CIKS O61    20
  15    25 2     0 0     0 0     0 0     0 0     0 0   -7.457400   -1.234400   17.392300     1XA   0 -0.52000 -0.52000 CIKS O62    21
  31     9 1    10 1    11 2     0 0     0 0     0 0  -11.316100   -6.190900   10.915400     1XA   0  1.03100  1.03100 CIKS N2     22
  31    12 1    13 1    14 2     0 0     0 0     0 0   -7.330200   -7.111800   11.148500     1XA   0  1.03100  1.03100 CIKS N3     23
  31    15 1    16 1    17 2     0 0     0 0     0 0   -5.260600   -4.165100   13.905000     1XA   0  1.03100  1.03100 CIKS N4     24
  31    19 1    20 1    21 2     0 0     0 0     0 0   -8.430700   -1.905900   17.735500     1XA   0  1.03100  1.03100 CIKS N6     25
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.570600   -5.832400   14.433900     1XA   0  0.00000  0.00000 CIKS H1     26
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.701000   -4.468300   11.803100     1XA   0  0.00000  0.00000 CIKS H2     27
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.233900   -6.601100   13.432100     1XA   0  0.00000  0.00000 CIKS H3     28
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.553300   -3.678500   13.013200     1XA   0  0.00000  0.00000 CIKS H4     29
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.571500   -5.138900   15.540800     1XA   0  0.00000  0.00000 CIKS H5     30
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.931500   -3.290400   16.049801     1XA   0  0.00000  0.00000 CIKS H61    31
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.024400   -2.160600   15.162700     1XA   0  0.00000  0.00000 CIKS H62    32
  41     7 1     0 0     0 0     0 0     0 0     0 0  -13.626900   -4.028600   14.185700     1XA   0  0.00000  0.00000 CIKS H71    33
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.719900   -5.210100   15.152300     1XA   0  0.00000  0.00000 CIKS H72    34
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.242900   -3.479900   15.150400     1XA   0  0.00000  0.00000 CIKS H73    35
   23    [CILDOQ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     9 2     0 0     0 0     0 0     0 0     0 0   -2.227700    7.217900    5.406100     1XA   0 -0.38000 -0.38000 UNCH S1      1
  16    11 1    18 1     0 0     0 0     0 0     0 0    2.336200    2.768800    4.794000     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15    11 2     0 0     0 0     0 0     0 0     0 0    3.468300    3.334100    2.897500     1XA   0 -0.57000 -0.57000 UNCH O2      3
  16    14 1    23 1     0 0     0 0     0 0     0 0    1.358100    6.707600   -0.703400     1XA   0 -0.65000 -0.65000 UNCH O3      4
  15    14 2     0 0     0 0     0 0     0 0     0 0    2.333000    7.961900    0.865500     1XA   0 -0.57000 -0.57000 UNCH O4      5
  25     7 1     9 1    15 1     0 0     0 0     0 0   -0.119900    5.861900    4.553100     1XA   0 -0.36800 -0.36800 UNCH N1      6
  25     6 1    10 2     0 0     0 0     0 0     0 0    0.700300    4.771100    4.514600     1XA   0 -0.51200 -0.51200 UNCH N2      7
  25     9 1    16 1    17 1     0 0     0 0     0 0   -1.545100    4.738900    5.984100     1XA   0 -0.80000 -0.80000 UNCH N3      8
   2     1 2     6 1     8 1     0 0     0 0     0 0   -1.258300    5.876800    5.309400     1XA   0  0.50000  0.50000 UNCH C1      9
   2     7 2    11 1    12 1     0 0     0 0     0 0    1.746600    4.808300    3.734900     1XA   0  0.38900  0.38900 UNCH C2     10
   2     2 1     3 2    10 1     0 0     0 0     0 0    2.626900    3.554800    3.743700     1XA   0  0.72000  0.72000 UNCH C3     11
   3    10 1    13 1    19 1    20 1     0 0     0 0    2.170700    5.916400    2.805600     1XA   0  0.06100  0.06100 UNCH C4     12
   3    12 1    14 1    21 1    22 1     0 0     0 0    1.486100    5.754400    1.454400     1XA   0  0.06100  0.06100 UNCH C5     13
   2     4 1     5 2    13 1     0 0     0 0     0 0    1.789700    6.916800    0.553500     1XA   0  0.65900  0.65900 UNCH C6     14
  43     6 1     0 0     0 0     0 0     0 0     0 0    0.102800    6.719500    4.056400     1XA   0  0.37000  0.37000 UNCH H1     15
  43     8 1     0 0     0 0     0 0     0 0     0 0   -1.085800    3.893600    5.675900     1XA   0  0.37000  0.37000 UNCH H2     16
  43     8 1     0 0     0 0     0 0     0 0     0 0   -2.442300    4.659000    6.444500     1XA   0  0.37000  0.37000 UNCH H3     17
  42     2 1     0 0     0 0     0 0     0 0     0 0    1.594400    3.172300    5.300500     1XA   0  0.50000  0.50000 UNCH H4     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.946900    6.888400    3.256100     1XA   0  0.00000  0.00000 UNCH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.260200    5.893500    2.684000     1XA   0  0.00000  0.00000 UNCH H6     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.399100    5.693000    1.577300     1XA   0  0.00000  0.00000 UNCH H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.832500    4.834100    0.970800     1XA   0  0.00000  0.00000 UNCH H8     22
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.606100    7.522100   -1.190300     1XA   0  0.50000  0.50000 UNCH H9     23
    9    [CILWUP11,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     5 1     2 2     0 0     0 0     0 0     0 0   -8.720200   -4.066700   12.617600     1XA   0 -0.31000 -0.31000 CILW N1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0   -7.567400   -4.627100   12.888800     1XA   0  0.00000  0.00000 CILW N2      2
  25     2 1     6 2     0 0     0 0     0 0     0 0   -7.243500   -4.995700   14.103700     1XA   0 -0.31000 -0.31000 CILW N3      3
   2     8 1     6 1     5 2     0 0     0 0     0 0   -9.343900   -4.216100   14.911100     1XA   0 -0.15000 -0.15000 CILW C2      4
   2     1 1     4 2     9 1     0 0     0 0     0 0   -9.598100   -3.863700   13.617300     1XA   0  0.16000  0.16000 CILW C3      5
   2     3 2     4 1     7 1     0 0     0 0     0 0   -8.121800   -4.792500   15.103000     1XA   0  0.16000  0.16000 CILW C1      6
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.790100   -5.120700   16.081499     1XA   0  0.15000  0.15000 CILW H1      7
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.047900   -4.053200   15.712500     1XA   0  0.15000  0.15000 CILW H2      8
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.531000   -3.396300   13.323200     1XA   0  0.15000  0.15000 CILW H3      9
   29    [CIMRUL10,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     7 1     0 0     0 0     0 0     0 0     0 0  -13.443900   -3.278100   15.613900     1XA   0 -0.22730 -0.22730 UNCH CL1     1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -9.745400   -6.165300   12.566600     1XA   0 -0.57000 -0.57000 UNCH O1      2
  15    16 2     0 0     0 0     0 0     0 0     0 0  -11.744300   -2.887300   12.523600     1XA   0 -0.57000 -0.57000 UNCH O2      3
  16    16 1    17 1     0 0     0 0     0 0     0 0  -10.164900   -2.354500   14.114800     1XA   0 -0.43000 -0.43000 UNCH O3      4
  25     6 1     9 1    21 1     0 0     0 0     0 0   -9.957400   -5.118900   14.602200     1XA   0 -0.57900 -0.57900 UNCH N1      5
   3     5 1     7 1     8 1    16 1     0 0     0 0  -11.222900   -4.467400   14.267200     1XA   0  0.14900  0.14900 UNCH C1      6
   3     1 1     6 1     8 1    20 1     0 0     0 0  -12.349600   -4.592300   15.281900     1XA   0  0.12730  0.12730 UNCH C2      7
   3     6 1     7 1    18 1    19 1     0 0     0 0  -12.447900   -5.331300   13.991300     1XA   0 -0.20000 -0.20000 UNCH C3      8
   2     2 2     5 1    10 1     0 0     0 0     0 0   -9.278400   -5.867800   13.659400     1XA   0  0.54380  0.54380 UNCH C4      9
   2     9 1    11 2    15 1     0 0     0 0     0 0   -7.894300   -6.279900   14.022100     1XA   0  0.08620  0.08620 UNCH C5     10
   2    10 2    12 1    22 1     0 0     0 0     0 0   -6.976500   -6.506600   12.988700     1XA   0 -0.15000 -0.15000 UNCH C6     11
   2    11 1    13 2    23 1     0 0     0 0     0 0   -5.667600   -6.890900   13.284100     1XA   0 -0.15000 -0.15000 UNCH C7     12
   2    12 2    14 1    24 1     0 0     0 0     0 0   -5.273500   -7.059000   14.610900     1XA   0 -0.15000 -0.15000 UNCH C8     13
   2    13 1    15 2    25 1     0 0     0 0     0 0   -6.187500   -6.851300   15.644100     1XA   0 -0.15000 -0.15000 UNCH C9     14
   2    10 1    14 2    26 1     0 0     0 0     0 0   -7.498500   -6.465700   15.353600     1XA   0 -0.15000 -0.15000 UNCH C10    15
   2     3 2     4 1     6 1     0 0     0 0     0 0  -11.089700   -3.163600   13.519100     1XA   0  0.72000  0.72000 UNCH C11    16
   3     4 1    27 1    28 1    29 1     0 0     0 0  -10.007000   -1.096800   13.458900     1XA   0  0.28000  0.28000 UNCH C12    17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.320600   -6.407200   14.001600     1XA   0  0.10000  0.10000 UNCH H1     18
  41     8 1     0 0     0 0     0 0     0 0     0 0  -13.151900   -4.989300   13.240400     1XA   0  0.10000  0.10000 UNCH H2     19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.176800   -5.168500   16.181801     1XA   0  0.10000  0.10000 UNCH H3     20
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.402000   -4.649500   15.309400     1XA   0  0.37000  0.37000 UNCH H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.279500   -6.382900   11.950400     1XA   0  0.15000  0.15000 UNCH H5     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.958100   -7.063100   12.478200     1XA   0  0.15000  0.15000 UNCH H6     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.254500   -7.362900   14.839100     1XA   0  0.15000  0.15000 UNCH H7     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.879300   -7.001000   16.676300     1XA   0  0.15000  0.15000 UNCH H8     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.199700   -6.344100   16.173901     1XA   0  0.15000  0.15000 UNCH H9     26
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.946100   -0.534700   13.474800     1XA   0  0.00000  0.00000 UNCH H10    27
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.252200   -0.523200   14.004000     1XA   0  0.00000  0.00000 UNCH H11    28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.656800   -1.240400   12.431900     1XA   0  0.00000  0.00000 UNCH H12    29
   32    [CINVIE,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    12 2     0 0     0 0     0 0     0 0     0 0  -10.228000   -6.591500   15.637100     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16    13 1    22 1     0 0     0 0     0 0     0 0   -9.503000   -7.041100   13.060200     1XA   0 -0.68000 -0.68000 UNCH O2      2
  18     9 1     0 0     0 0     0 0     0 0     0 0  -11.815900   -4.706600   13.123300     1XA   0 -0.52000 -0.52000 UNCH O3      3
  15     9 2     0 0     0 0     0 0     0 0     0 0  -11.163600   -5.128800   11.066700     1XA   0 -0.52000 -0.52000 UNCH O4      4
  18    10 1     0 0     0 0     0 0     0 0     0 0   -9.944900   -2.222600   11.189300     1XA   0 -0.52000 -0.52000 UNCH O5      5
  15    10 2     0 0     0 0     0 0     0 0     0 0  -11.000200   -1.505100   12.979300     1XA   0 -0.52000 -0.52000 UNCH O6      6
  18    11 1     0 0     0 0     0 0     0 0     0 0  -11.313000   -3.277400   17.116501     1XA   0 -0.52000 -0.52000 UNCH O7      7
  15    11 2     0 0     0 0     0 0     0 0     0 0   -9.601100   -4.530500   17.708599     1XA   0 -0.52000 -0.52000 UNCH O8      8
  31     3 1     4 2    14 1     0 0     0 0     0 0  -10.952700   -4.853000   12.250800     1XA   0  0.79980  0.79980 UNCH N1      9
  31     5 1     6 2    15 1     0 0     0 0     0 0  -10.178700   -2.228500   12.404800     1XA   0  0.79980  0.79980 UNCH N2     10
  31     7 1     8 2    17 1     0 0     0 0     0 0  -10.352300   -4.016300   16.872200     1XA   0  0.83560  0.83560 UNCH N3     11
   2     1 2    13 1    17 1     0 0     0 0     0 0   -9.851700   -5.607300   15.005800     1XA   0  0.49460  0.49460 UNCH C1     12
   3     2 1    12 1    14 1    21 1     0 0     0 0   -9.152000   -5.782600   13.646200     1XA   0  0.34100  0.34100 UNCH C2     13
   3     9 1    13 1    15 1    23 1     0 0     0 0   -9.506400   -4.641700   12.668300     1XA   0  0.24020  0.24020 UNCH C3     14
   3    10 1    14 1    16 1    18 1     0 0     0 0   -9.325500   -3.215400   13.267500     1XA   0  0.47340  0.47340 UNCH C4     15
   2    15 1    17 2    24 1     0 0     0 0     0 0   -9.776400   -3.139300   14.730100     1XA   0 -0.28820 -0.28820 UNCH C5     16
   2    11 1    12 1    16 2     0 0     0 0     0 0  -10.011200   -4.222700   15.490600     1XA   0  0.21880  0.21880 UNCH C6     17
   3    15 1    19 1    20 1    25 1     0 0     0 0   -7.863100   -2.735600   13.074000     1XA   0 -0.19500 -0.19500 UNCH C7     18
   3    18 1    20 1    26 1    27 1     0 0     0 0   -7.429100   -1.351100   13.521700     1XA   0 -0.20000 -0.20000 UNCH C8     19
   3    18 1    19 1    28 1    29 1     0 0     0 0   -6.854800   -2.560200   14.195800     1XA   0 -0.20000 -0.20000 UNCH C9     20
   3    13 1    30 1    31 1    32 1     0 0     0 0   -7.645600   -5.890700   13.914400     1XA   0  0.00000  0.00000 UNCH C10    21
  42     2 1     0 0     0 0     0 0     0 0     0 0   -9.648000   -7.680500   13.791800     1XA   0  0.40000  0.40000 UNCH H2     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.934900   -4.761400   11.737200     1XA   0  0.00000  0.00000 UNCH H3     23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.891100   -2.143000   15.162200     1XA   0  0.15000  0.15000 UNCH H5     24
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.469500   -3.035200   12.102400     1XA   0  0.10000  0.10000 UNCH H7     25
  41    19 1     0 0     0 0     0 0     0 0     0 0   -8.104900   -0.723300   14.093500     1XA   0  0.10000  0.10000 UNCH H81    26
  41    19 1     0 0     0 0     0 0     0 0     0 0   -6.781600   -0.782800   12.859300     1XA   0  0.10000  0.10000 UNCH H82    27
  41    20 1     0 0     0 0     0 0     0 0     0 0   -5.815000   -2.799900   13.988500     1XA   0  0.10000  0.10000 UNCH H91    28
  41    20 1     0 0     0 0     0 0     0 0     0 0   -7.124200   -2.718200   15.233900     1XA   0  0.10000  0.10000 UNCH H92    29
  41    21 1     0 0     0 0     0 0     0 0     0 0   -7.406500   -6.850100   14.390700     1XA   0  0.00000  0.00000 UNCH H101   30
  41    21 1     0 0     0 0     0 0     0 0     0 0   -7.274900   -5.111000   14.581200     1XA   0  0.00000  0.00000 UNCH H102   31
  41    21 1     0 0     0 0     0 0     0 0     0 0   -7.076500   -5.861200   12.978700     1XA   0  0.00000  0.00000 UNCH H103   32
   26    [CIPVOM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     8 1     2 2     0 0     0 0     0 0     0 0   -9.080100   -5.142200   14.102600     1XA   0 -0.12600 -0.12600 CIPV N11     1
  25     1 2     3 1     0 0     0 0     0 0     0 0   -8.729500   -6.309600   14.488500     1XA   0 -0.06200 -0.06200 CIPV N21     2
  26     2 1     9 1     4 1     0 0     0 0     0 0   -7.943800   -6.187300   15.647500     1XA   0 -0.37810 -0.37810 CIPV N31     3
  25     3 1     8 1     5 1     0 0     0 0     0 0   -7.753200   -4.872800   15.824600     1XA   0  0.70960  0.70960 CIPV N41     4
  25     4 1     6 2     0 0     0 0     0 0     0 0   -7.093100   -4.120900   16.691601     1XA   0 -0.70680 -0.70680 CIPV N51     5
   2     5 2    10 1     7 1     0 0     0 0     0 0   -7.417400   -2.877900   16.275200     1XA   0  0.10780  0.10780 CIPV C61     6
   2     6 1    12 1     8 2     0 0     0 0     0 0   -8.296900   -2.894100   15.132600     1XA   0 -0.08600 -0.08600 CIPV C71     7
   2     1 1     4 1     7 2     0 0     0 0     0 0   -8.472500   -4.234700   14.897900     1XA   0 -0.02560 -0.02560 CIPV C711    8
   3     3 1    18 1    17 1    16 1     0 0     0 0   -6.886300   -7.148300   15.818600     1XA   0  0.30010  0.30010 CIPV C311    9
   3     6 1    21 1    20 1    19 1     0 0     0 0   -6.877200   -1.690200   16.987000     1XA   0  0.18100  0.18100 CIPV C611   10
  15    12 2     0 0     0 0     0 0     0 0     0 0   -8.634500   -0.612200   14.703700     1XA   0 -0.57000 -0.57000 CIPV O721   11
   2     7 1    11 2    13 1     0 0     0 0     0 0   -8.859600   -1.779500   14.408400     1XA   0  0.80600  0.80600 CIPV C731   12
  16    12 1    14 1     0 0     0 0     0 0     0 0   -9.656400   -2.168200   13.373200     1XA   0 -0.43000 -0.43000 CIPV O741   13
   3    13 1    23 1    22 1    15 1     0 0     0 0  -10.235900   -1.090000   12.630400     1XA   0  0.28000  0.28000 CIPV C751   14
   3    14 1    26 1    25 1    24 1     0 0     0 0  -11.088000   -1.682300   11.525000     1XA   0  0.00000  0.00000 CIPV C761   15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.117700   -6.990900   15.056200     1XA   0  0.00000  0.00000 CIPV H311   16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.300500   -8.156100   15.724200     1XA   0  0.00000  0.00000 CIPV H321   17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.450600   -7.035400   16.815399     1XA   0  0.00000  0.00000 CIPV H331   18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.284000   -1.073600   16.304501     1XA   0  0.00000  0.00000 CIPV H611   19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.693700   -1.081700   17.388100     1XA   0  0.00000  0.00000 CIPV H621   20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.233000   -1.982300   17.822901     1XA   0  0.00000  0.00000 CIPV H631   21
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.860300   -0.478700   13.291500     1XA   0  0.00000  0.00000 CIPV H751   22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.442600   -0.472100   12.195200     1XA   0  0.00000  0.00000 CIPV H752   23
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.873300   -2.320400   11.943600     1XA   0  0.00000  0.00000 CIPV H761   24
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.554200   -0.894400   10.926900     1XA   0  0.00000  0.00000 CIPV H762   25
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.481600   -2.313900   10.867400     1XA   0  0.00000  0.00000 CIPV H763   26
   18    [CIPYAB10,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     3 1     4 2     0 0     0 0     0 0   -9.207900   -4.772100   14.208800     1XA   0  0.00000  0.00000 CHGB C1      1
   2     1 1     3 1     5 2     0 0     0 0     0 0   -7.941100   -4.251900   14.494700     1XA   0  0.00000  0.00000 CHGB C2      2
   2     1 1     2 1     6 2     0 0     0 0     0 0   -9.032600   -3.390500   14.340800     1XA   0  0.00000  0.00000 CHGB C3      3
   2     1 2     7 1     8 1     0 0     0 0     0 0   -9.994500   -5.809400   13.980900     1XA   0  0.13000  0.13000 CHGB C4      4
   2     2 2     9 1    10 1     0 0     0 0     0 0   -6.654800   -4.438100   14.734600     1XA   0  0.13000  0.13000 CHGB C5      5
   2     3 2    11 1    12 1     0 0     0 0     0 0   -9.532300   -2.167000   14.328900     1XA   0  0.13000  0.13000 CHGB C6      6
   1     4 1    13 3     0 0     0 0     0 0     0 0  -11.377500   -5.624100   13.722000     1XA   0  0.49210  0.49210 CHGB C7      7
   1     4 1    14 3     0 0     0 0     0 0     0 0   -9.471200   -7.128600   13.990700     1XA   0  0.49210  0.49210 CHGB C8      8
   1     5 1    15 3     0 0     0 0     0 0     0 0   -6.105000   -5.746300   14.750400     1XA   0  0.49210  0.49210 CHGB C9      9
   1     5 1    16 3     0 0     0 0     0 0     0 0   -5.798800   -3.333300   14.980900     1XA   0  0.49210  0.49210 CHGB C10    10
   1     6 1    17 3     0 0     0 0     0 0     0 0   -8.699100   -1.044100   14.572000     1XA   0  0.49210  0.49210 CHGB C11    11
   1     6 1    18 3     0 0     0 0     0 0     0 0  -10.911600   -1.952600   14.072700     1XA   0  0.49210  0.49210 CHGB C12    12
  24     7 3     0 0     0 0     0 0     0 0     0 0  -12.505100   -5.459800   13.511700     1XA   0 -0.55710 -0.55710 CHGB N1     13
  24     8 3     0 0     0 0     0 0     0 0     0 0   -9.032200   -8.200900   14.001400     1XA   0 -0.55710 -0.55710 CHGB N2     14
  24     9 3     0 0     0 0     0 0     0 0     0 0   -5.667800   -6.819400   14.760600     1XA   0 -0.55710 -0.55710 CHGB N3     15
  24    10 3     0 0     0 0     0 0     0 0     0 0   -5.109900   -2.423100   15.180600     1XA   0 -0.55710 -0.55710 CHGB N4     16
  24    11 3     0 0     0 0     0 0     0 0     0 0   -8.008600   -0.135300   14.772000     1XA   0 -0.55710 -0.55710 CHGB N5     17
  24    12 3     0 0     0 0     0 0     0 0     0 0  -12.039500   -1.790500   13.862300     1XA   0 -0.55710 -0.55710 CHGB N6     18
   14    [CISMOG,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     3 1     0 0     0 0     0 0     0 0  -11.819500   -5.916610   13.641000     1XA   0  0.44140  0.44140 UNCH S1      1
  25     1 1     4 2     0 0     0 0     0 0     0 0  -10.301500   -6.518670   14.010200     1XA   0 -0.50950 -0.50950 UNCH N1      2
  25     1 1     5 2     0 0     0 0     0 0     0 0  -11.524800   -4.268220   13.712700     1XA   0 -0.50950 -0.50950 UNCH N2      3
   2     2 2     5 1     8 1     0 0     0 0     0 0   -9.585020   -5.417440   14.184500     1XA   0  0.28880  0.28880 UNCH C1      4
   2     3 2     4 1     6 1     0 0     0 0     0 0  -10.224300   -4.114930   14.029000     1XA   0  0.28880  0.28880 UNCH C2      5
   2     5 1     7 1     9 2     0 0     0 0     0 0   -9.566820   -2.864770   14.189000     1XA   0 -0.15000 -0.15000 UNCH C3      6
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.112900   -1.935860   14.056200     1XA   0  0.15000  0.15000 UNCH H1      7
   2     4 1    10 2    11 1     0 0     0 0     0 0   -8.182870   -5.417440   14.525600     1XA   0  0.28880  0.28880 UNCH C1B     8
   2     6 2    11 1    12 1     0 0     0 0     0 0   -8.201090   -2.864770   14.521200     1XA   0 -0.15000 -0.15000 UNCH C3B     9
  25     8 2    13 1     0 0     0 0     0 0     0 0   -7.466430   -6.518670   14.699800     1XA   0 -0.50950 -0.50950 UNCH N1B    10
   2     8 1     9 1    14 2     0 0     0 0     0 0   -7.543620   -4.114940   14.681100     1XA   0  0.28880  0.28880 UNCH C2B    11
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.654980   -1.935860   14.654100     1XA   0  0.15000  0.15000 UNCH H1B    12
  49    10 1    14 1     0 0     0 0     0 0     0 0   -5.948400   -5.916620   15.069100     1XA   0  0.44140  0.44140 UNCH S1B    13
  25    11 2    13 1     0 0     0 0     0 0     0 0   -6.243150   -4.268230   14.997400     1XA   0 -0.50950 -0.50950 UNCH N2B    14  
   24    [CISPOJ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1    21 1     0 0     0 0     0 0   -8.794400   -3.264600   14.004900     1XA   0 -0.15000 -0.15000 CISP C1      1
   2     1 2     3 1    13 1     0 0     0 0     0 0   -8.961100   -4.641300   14.261500     1XA   0 -0.15160 -0.15160 CISP C2      2
   2     2 1     4 2     7 1     0 0     0 0     0 0   -8.347400   -5.626100   13.480900     1XA   0  0.00000  0.00000 CISP C3      3
   2     3 2     5 1    15 1     0 0     0 0     0 0   -7.535300   -5.211400   12.402600     1XA   0  0.13300  0.13300 CISP C4      4
   2     4 1     6 2    22 1     0 0     0 0     0 0   -7.343300   -3.849700   12.120200     1XA   0 -0.15000 -0.15000 CISP C5      5
   2     1 1     5 2    16 1     0 0     0 0     0 0   -7.975000   -2.893700   12.921800     1XA   0  0.13300  0.13300 CISP C6      6
   2     3 1    14 2    23 1     0 0     0 0     0 0   -8.759600   -6.843600   14.071100     1XA   0  0.13880  0.13880 CISP C7      7
   2     9 2    12 1    13 1     0 0     0 0     0 0  -10.475700   -4.846100   16.247101     1XA   0  0.11050  0.11050 CISP C8      8
  25     8 2    10 1     0 0     0 0     0 0     0 0  -10.734300   -3.591600   16.534901     1XA   0 -0.33810 -0.33810 CISP N1      9
  25     9 1    11 2     0 0     0 0     0 0     0 0  -11.570700   -3.637600   17.628901     1XA   0  0.00000  0.00000 CISP N2     10
  25    10 2    12 1     0 0     0 0     0 0     0 0  -11.813500   -4.891900   17.995300     1XA   0 -0.41800 -0.41800 CISP N3     11
  25     8 1    11 1    24 1     0 0     0 0     0 0  -11.126600   -5.649500   17.128099     1XA   0  0.29960  0.29960 CISP N4     12
  25     2 1     8 1    14 1     0 0     0 0     0 0   -9.682200   -5.323100   15.228700     1XA   0  0.64560  0.64560 CISP N5     13
  25     7 2    13 1     0 0     0 0     0 0     0 0   -9.559600   -6.668700   15.124200     1XA   0 -0.70680 -0.70680 CISP N6     14
  31     4 1    17 1    18 2     0 0     0 0     0 0   -6.876600   -6.220600   11.580100     1XA   0  0.90700  0.90700 CISP N7     15
  31     6 1    19 1    20 2     0 0     0 0     0 0   -7.780700   -1.464800   12.625900     1XA   0  0.90700  0.90700 CISP N8     16
  18    15 1     0 0     0 0     0 0     0 0     0 0   -7.404000   -7.337100   11.500500     1XA   0 -0.52000 -0.52000 CISP O1     17
  15    15 2     0 0     0 0     0 0     0 0     0 0   -5.830700   -5.887800   11.008500     1XA   0 -0.52000 -0.52000 CISP O2     18
  18    16 1     0 0     0 0     0 0     0 0     0 0   -7.180200   -1.174900   11.582600     1XA   0 -0.52000 -0.52000 CISP O3     19
  15    16 2     0 0     0 0     0 0     0 0     0 0   -8.229000   -0.643700   13.435800     1XA   0 -0.52000 -0.52000 CISP O4     20
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.286200   -2.519100   14.628900     1XA   0  0.15000  0.15000 CISP H1     21
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.710100   -3.547900   11.286000     1XA   0  0.15000  0.15000 CISP H5     22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.508500   -7.856800   13.775600     1XA   0  0.15000  0.15000 CISP H7     23
  43    12 1     0 0     0 0     0 0     0 0     0 0  -11.142600   -6.661300   17.187799     1XA   0  0.27000  0.27000 CISP H4     24
   18    [CITDIS,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    10 1    12 1     0 0     0 0     0 0   -9.059100   -4.511900   14.363100     1XA   0  0.08250  0.08250 UNCH C1      1
   2     1 2     3 1     4 1     0 0     0 0     0 0   -7.736600   -4.047200   14.300800     1XA   0  0.17700  0.17700 UNCH C2      2
  57     2 1     0 0     0 0     0 0     0 0     0 0   -7.176000   -2.904900   15.477900     1XA   0 -0.17700 -0.17700 UNCH CL2     3
   2     2 1     5 1     6 2     0 0     0 0     0 0   -6.893800   -4.529500   13.290900     1XA   0  0.17700  0.17700 UNCH C3      4
  57     4 1     0 0     0 0     0 0     0 0     0 0   -5.251700   -4.014500   13.126600     1XA   0 -0.17700 -0.17700 UNCH CL3     5
   2     4 2     7 1     8 1     0 0     0 0     0 0   -7.367600   -5.471400   12.369100     1XA   0 -0.15000 -0.15000 UNCH C4      6
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.714900   -5.846500   11.583100     1XA   0  0.15000  0.15000 UNCH H4      7
   2     6 1     9 1    10 2     0 0     0 0     0 0   -8.679700   -5.943700   12.453300     1XA   0 -0.15000 -0.15000 UNCH C5      8
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.032900   -6.681200   11.735900     1XA   0  0.15000  0.15000 UNCH H5      9
   2     1 1     8 2    11 1     0 0     0 0     0 0   -9.525800   -5.469100   13.454400     1XA   0  0.17700  0.17700 UNCH C6     10
  57    10 1     0 0     0 0     0 0     0 0     0 0  -11.131300   -6.093100   13.546900     1XA   0 -0.17700 -0.17700 UNCH CL6    11
  16     1 1    13 1     0 0     0 0     0 0     0 0   -9.912300   -4.049800   15.373600     1XA   0 -0.23250 -0.23250 UNCH O1     12
   2    12 1    14 2    15 1     0 0     0 0     0 0  -10.624500   -2.928500   14.965800     1XA   0  0.65900  0.65900 UNCH C7     13
  15    13 2     0 0     0 0     0 0     0 0     0 0  -10.551800   -2.378300   13.875000     1XA   0 -0.57000 -0.57000 UNCH O7     14
   3    13 1    16 1    17 1    18 1     0 0     0 0  -11.515100   -2.482400   16.085899     1XA   0  0.06100  0.06100 UNCH C8     15
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.910400   -2.216700   16.956499     1XA   0  0.00000  0.00000 UNCH H81    16
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.078700   -1.599800   15.770300     1XA   0  0.00000  0.00000 UNCH H82    17
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.222800   -3.276900   16.335199     1XA   0  0.00000  0.00000 UNCH H83    18
   28    [CITNOI10,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     7 1     0 0     0 0     0 0     0 0   -8.266400   -2.234200   13.217100     1XA   0 -0.37100 -0.37100 CITK S1      1
  15     7 2     0 0     0 0     0 0     0 0     0 0   -5.808600   -1.871700   14.031200     1XA   0 -0.57000 -0.57000 CITK O1      2
  15     9 2     0 0     0 0     0 0     0 0     0 0   -7.820000   -5.163700   15.857600     1XA   0 -0.57000 -0.57000 CITK O2      3
  25     8 1     9 1    16 1     0 0     0 0     0 0   -7.465500   -5.122900   13.595600     1XA   0 -0.73010 -0.73010 CITK N1      4
   3     6 1    17 1    18 1    19 1     0 0     0 0   -8.848100   -1.570300   15.835100     1XA   0  0.00000  0.00000 CITK C1      5
   3     1 1     5 1    20 1    21 1     0 0     0 0   -8.603600   -0.958500   14.466200     1XA   0  0.23000  0.23000 CITK C2      6
   2     1 1     2 2     8 1     0 0     0 0     0 0   -6.651500   -2.719200   13.753400     1XA   0  0.65000  0.65000 CITK C3      7
   3     4 1     7 1    22 1    23 1     0 0     0 0   -6.332400   -4.216100   13.712200     1XA   0  0.36110  0.36110 CITK C4      8
   2     3 2     4 1    10 1     0 0     0 0     0 0   -8.162300   -5.494200   14.728300     1XA   0  0.54380  0.54380 CITK C5      9
   2     9 1    11 2    15 1     0 0     0 0     0 0   -9.411200   -6.274900   14.512300     1XA   0  0.08620  0.08620 CITK C6     10
   2    10 2    12 1    24 1     0 0     0 0     0 0   -9.590300   -7.092400   13.388600     1XA   0 -0.15000 -0.15000 CITK C7     11
   2    11 1    13 2    25 1     0 0     0 0     0 0  -10.780900   -7.805100   13.227100     1XA   0 -0.15000 -0.15000 CITK C8     12
   2    12 2    14 1    26 1     0 0     0 0     0 0  -11.789400   -7.709600   14.186100     1XA   0 -0.15000 -0.15000 CITK C9     13
   2    13 1    15 2    27 1     0 0     0 0     0 0  -11.609200   -6.909000   15.313400     1XA   0 -0.15000 -0.15000 CITK C10    14
   2    10 1    14 2    28 1     0 0     0 0     0 0  -10.420900   -6.195900   15.479500     1XA   0 -0.15000 -0.15000 CITK C11    15
  43     4 1     0 0     0 0     0 0     0 0     0 0   -7.960000   -5.132900   12.712600     1XA   0  0.37000  0.37000 CITK H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.682600   -2.279500   15.815100     1XA   0  0.00000  0.00000 CITK H2     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.961100   -2.087600   16.214701     1XA   0  0.00000  0.00000 CITK H3     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.100700   -0.783000   16.553200     1XA   0  0.00000  0.00000 CITK H4     19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.782500   -0.235900   14.504900     1XA   0  0.00000  0.00000 CITK H5     20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.499100   -0.414000   14.149800     1XA   0  0.00000  0.00000 CITK H6     21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.763700   -4.465500   14.614300     1XA   0  0.00000  0.00000 CITK H7     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.700300   -4.393500   12.836100     1XA   0  0.00000  0.00000 CITK H8     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.806300   -7.207200   12.645900     1XA   0  0.15000  0.15000 CITK H9     24
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.919600   -8.443300   12.357600     1XA   0  0.15000  0.15000 CITK H10    25
  41    13 1     0 0     0 0     0 0     0 0     0 0  -12.714200   -8.267800   14.059800     1XA   0  0.15000  0.15000 CITK H11    26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.391500   -6.842200   16.065500     1XA   0  0.15000  0.15000 CITK H12    27
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.284000   -5.576500   16.363800     1XA   0  0.15000  0.15000 CITK H13    28
   31    [CITPEA10,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     7 1     0 0     0 0     0 0     0 0  -10.244800   -4.452700   12.090300     1XA   0 -0.37100 -0.37100 UNCH S1      1
  49     7 2     0 0     0 0     0 0     0 0     0 0   -8.903300   -7.077500   11.350300     1XA   0 -0.38000 -0.38000 UNCH S2      2
  15    10 2     0 0     0 0     0 0     0 0     0 0   -6.922600   -5.529400   14.908800     1XA   0 -0.57000 -0.57000 UNCH O1      3
  25     8 1    10 1    17 1     0 0     0 0     0 0   -9.186600   -5.206800   14.857900     1XA   0 -0.73010 -0.73010 UNCH N1      4
   3     6 1    18 1    19 1    20 1     0 0     0 0   -7.743400   -3.256600   11.905700     1XA   0  0.00000  0.00000 UNCH C1      5
   3     1 1     5 1    21 1    22 1     0 0     0 0   -8.961100   -3.643900   11.086300     1XA   0  0.23000  0.23000 UNCH C2      6
   2     1 1     2 2     8 1     0 0     0 0     0 0   -9.461400   -5.990700   12.509000     1XA   0  0.46000  0.46000 UNCH C3      7
   3     4 1     7 1     9 1    23 1     0 0     0 0   -9.458800   -6.364600   14.007700     1XA   0  0.36110  0.36110 UNCH C4      8
   3     8 1    24 1    25 1    26 1     0 0     0 0  -10.795200   -6.992400   14.403300     1XA   0  0.00000  0.00000 UNCH C5      9
   2     3 2     4 1    11 1     0 0     0 0     0 0   -7.900800   -4.852000   15.202300     1XA   0  0.54380  0.54380 UNCH C6     10
   2    10 1    12 2    16 1     0 0     0 0     0 0   -7.733000   -3.589000   15.974500     1XA   0  0.08620  0.08620 UNCH C7     11
   2    11 2    13 1    27 1     0 0     0 0     0 0   -8.628700   -2.516400   15.870900     1XA   0 -0.15000 -0.15000 UNCH C8     12
   2    12 1    14 2    28 1     0 0     0 0     0 0   -8.415900   -1.353500   16.616400     1XA   0 -0.15000 -0.15000 UNCH C9     13
   2    13 2    15 1    29 1     0 0     0 0     0 0   -7.309400   -1.253800   17.459299     1XA   0 -0.15000 -0.15000 UNCH C10    14
   2    14 1    16 2    30 1     0 0     0 0     0 0   -6.406600   -2.311500   17.554399     1XA   0 -0.15000 -0.15000 UNCH C11    15
   2    11 1    15 2    31 1     0 0     0 0     0 0   -6.614500   -3.474300   16.810699     1XA   0 -0.15000 -0.15000 UNCH C12    16
  43     4 1     0 0     0 0     0 0     0 0     0 0   -9.955600   -4.582400   15.055200     1XA   0  0.37000  0.37000 UNCH H1     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.012000   -2.593800   12.734200     1XA   0  0.00000  0.00000 UNCH H2     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.226700   -4.132700   12.308300     1XA   0  0.00000  0.00000 UNCH H3     19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.028300   -2.719000   11.274000     1XA   0  0.00000  0.00000 UNCH H4     20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.674500   -4.273600   10.239400     1XA   0  0.00000  0.00000 UNCH H5     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.407200   -2.736600   10.665400     1XA   0  0.00000  0.00000 UNCH H6     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.668100   -7.104400   14.184900     1XA   0  0.00000  0.00000 UNCH H7     23
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.015500   -7.875300   13.794400     1XA   0  0.00000  0.00000 UNCH H8     24
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.625000   -6.287700   14.279300     1XA   0  0.00000  0.00000 UNCH H9     25
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.780200   -7.299800   15.454700     1XA   0  0.00000  0.00000 UNCH H10    26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.478500   -2.548300   15.196800     1XA   0  0.15000  0.15000 UNCH H11    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.108700   -0.519300   16.532900     1XA   0  0.15000  0.15000 UNCH H12    28
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.144900   -0.346800   18.036301     1XA   0  0.15000  0.15000 UNCH H13    29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.538400   -2.231300   18.204000     1XA   0  0.15000  0.15000 UNCH H14    30
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.902400   -4.294200   16.885900     1XA   0  0.15000  0.15000 UNCH H15    31
    9    [CITSED10,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     9 1     8 1     2 1     0 0     0 0     0 0   -8.581200   -5.390200   15.210700     1XA   0 -0.75440 -0.75440 CITS N12     1
   2     1 1     7 1     3 2     0 0     0 0     0 0   -9.194700   -4.965900   14.128500     1XA   0  0.55880  0.55880 CITS C32     2
  31     2 2     6 1     4 1     0 0     0 0     0 0   -9.273200   -3.701900   13.758200     1XA   0 -0.53740 -0.53740 CITS N22     3
  16     3 1     5 1     0 0     0 0     0 0     0 0   -8.656000   -2.770300   14.586400     1XA   0 -0.16700 -0.16700 CITS O52     4
  42     4 1     0 0     0 0     0 0     0 0     0 0   -8.816200   -1.903600   14.159100     1XA   0  0.40000  0.40000 CITS H52     5
  44     3 1     0 0     0 0     0 0     0 0     0 0   -9.755000   -3.395800   12.913500     1XA   0  0.45000  0.45000 CITS H22     6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.670300   -5.702900   13.493800     1XA   0  0.15000  0.15000 CITS H32     7
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.127400   -4.720800   15.822700     1XA   0  0.45000  0.45000 CITS H112    8
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.546400   -6.373500   15.455900     1XA   0  0.45000  0.45000 CITS H122    9
   36    [CIVCEP02,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     4 2     0 0     0 0     0 0     0 0     0 0   -9.701900   -3.430700   11.783800     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16     6 1     7 1     0 0     0 0     0 0     0 0   -6.160000   -4.646100   13.266300     1XA   0 -0.29600 -0.29600 UNCH O2      2
  25     4 1     5 1    14 1     0 0     0 0     0 0   -8.832600   -5.270500   12.814400     1XA   0 -0.42010 -0.42010 UNCH N1      3
   2     1 2     3 1    13 1     0 0     0 0     0 0   -9.657200   -4.168200   12.772400     1XA   0  0.69000  0.69000 UNCH C1      4
   3     3 1     6 1     8 1     9 1     0 0     0 0   -7.918000   -5.495300   11.701300     1XA   0  0.39510  0.39510 UNCH C2      5
   3     2 1     5 1     7 1    10 1     0 0     0 0   -6.549600   -4.908500   11.911600     1XA   0 -0.04700 -0.04700 UNCH C3      6
   3     2 1     6 1    11 1    12 1     0 0     0 0   -6.320200   -3.502900   12.412100     1XA   0 -0.05200 -0.05200 UNCH C4      7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.811400   -6.574000   11.536300     1XA   0  0.00000  0.00000 UNCH H1      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.337500   -5.083400   10.776600     1XA   0  0.00000  0.00000 UNCH H2      9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.812700   -5.333700   11.242100     1XA   0  0.10000  0.10000 UNCH H3     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.421000   -2.986300   12.099400     1XA   0  0.10000  0.10000 UNCH H4     11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.162100   -2.848500   12.597600     1XA   0  0.10000  0.10000 UNCH H5     12
  25     4 1    15 1    16 1     0 0     0 0     0 0  -10.446500   -3.951200   13.881000     1XA   0 -0.42010 -0.42010 UNCH N1A    13
   2     3 1    17 2    18 1     0 0     0 0     0 0   -8.813600   -6.168400   13.859500     1XA   0  0.69000  0.69000 UNCH C1B    14
   2    13 1    18 1    19 2     0 0     0 0     0 0  -10.486900   -4.800000   14.964800     1XA   0  0.69000  0.69000 UNCH C1A    15
   3    13 1    20 1    21 1    22 1     0 0     0 0  -11.270800   -2.748800   13.910300     1XA   0  0.39510  0.39510 UNCH C2A    16
  15    14 2     0 0     0 0     0 0     0 0     0 0   -8.120100   -7.189000   13.831900     1XA   0 -0.57000 -0.57000 UNCH O1B    17
  25    14 1    15 1    23 1     0 0     0 0     0 0   -9.632400   -5.880400   14.928900     1XA   0 -0.42010 -0.42010 UNCH N1B    18
  15    15 2     0 0     0 0     0 0     0 0     0 0  -11.265100   -4.613100   15.904400     1XA   0 -0.57000 -0.57000 UNCH O1A    19
   3    16 1    24 1    25 1    26 1     0 0     0 0  -10.555700   -1.534800   14.435400     1XA   0 -0.04700 -0.04700 UNCH C3A    20
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.624900   -2.531300   12.895800     1XA   0  0.00000  0.00000 UNCH H1A    21
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.166600   -2.918000   14.518300     1XA   0  0.00000  0.00000 UNCH H2A    22
   3    18 1    27 1    28 1    29 1     0 0     0 0   -9.584900   -6.755400   16.094299     1XA   0  0.39510  0.39510 UNCH C2B    23
  16    20 1    25 1     0 0     0 0     0 0     0 0   -9.122800   -1.558000   14.388800     1XA   0 -0.29600 -0.29600 UNCH O2A    24
   3    20 1    24 1    30 1    31 1     0 0     0 0   -9.721900   -1.545600   15.693900     1XA   0 -0.05200 -0.05200 UNCH C4A    25
  41    20 1     0 0     0 0     0 0     0 0     0 0  -11.059900   -0.614200   14.170400     1XA   0  0.10000  0.10000 UNCH H3A    26
   3    23 1    32 1    33 1    34 1     0 0     0 0   -8.629500   -6.295500   17.160500     1XA   0 -0.04700 -0.04700 UNCH C3B    27
  41    23 1     0 0     0 0     0 0     0 0     0 0  -10.587300   -6.824300   16.532801     1XA   0  0.00000  0.00000 UNCH H1B    28
  41    23 1     0 0     0 0     0 0     0 0     0 0   -9.310900   -7.772900   15.793600     1XA   0  0.00000  0.00000 UNCH H2B    29
  41    25 1     0 0     0 0     0 0     0 0     0 0   -9.644900   -0.629800   16.267200     1XA   0  0.10000  0.10000 UNCH H4A    30
  41    25 1     0 0     0 0     0 0     0 0     0 0   -9.650800   -2.445900   16.290300     1XA   0  0.10000  0.10000 UNCH H5A    31
  16    27 1    33 1     0 0     0 0     0 0     0 0   -8.266100   -4.908600   17.148300     1XA   0 -0.29600 -0.29600 UNCH O2B    32
   3    27 1    32 1    35 1    36 1     0 0     0 0   -7.217200   -5.848800   16.868999     1XA   0 -0.05200 -0.05200 UNCH C4B    33
  41    27 1     0 0     0 0     0 0     0 0     0 0   -8.825000   -6.763300   18.117001     1XA   0  0.10000  0.10000 UNCH H3B    34
  41    33 1     0 0     0 0     0 0     0 0     0 0   -6.464000   -5.994500   17.633699     1XA   0  0.10000  0.10000 UNCH H4B    35
  41    33 1     0 0     0 0     0 0     0 0     0 0   -6.832500   -5.890000   15.858300     1XA   0  0.10000  0.10000 UNCH H5B    36
   31    [CIVLAU02,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     4 1     5 1    18 1     0 0     0 0   -9.059800   -3.575100   15.390900     1XA   0  0.00000  0.00000 UNCH C1      1
   3     1 1     3 1    10 1    19 1     0 0     0 0   -7.559300   -3.179400   15.076700     1XA   0  0.05300  0.05300 UNCH C2      2
   3     2 1     4 1     5 1    20 1     0 0     0 0   -7.612900   -4.731700   14.772400     1XA   0  0.00000  0.00000 UNCH C3      3
   3     1 1     3 1    14 1    21 1     0 0     0 0   -8.407200   -4.807300   16.139900     1XA   0  0.05300  0.05300 UNCH C4      4
   3     1 1     3 1     6 1     9 1     0 0     0 0   -9.000800   -4.454700   14.090500     1XA   0  0.51580  0.51580 UNCH C5      5
  16     5 1     7 1     0 0     0 0     0 0     0 0   -9.007500   -3.769500   12.817900     1XA   0 -0.53790 -0.53790 UNCH O1      6
   3     6 1     8 1    22 1    23 1     0 0     0 0   -9.703700   -4.603600   11.885300     1XA   0  0.28000  0.28000 UNCH C6      7
   3     7 1     9 1    24 1    25 1     0 0     0 0  -10.664800   -5.378900   12.765300     1XA   0  0.28000  0.28000 UNCH C7      8
  16     5 1     8 1     0 0     0 0     0 0     0 0   -9.923600   -5.561300   13.976700     1XA   0 -0.53790 -0.53790 UNCH O2      9
   2     2 1    11 2    12 1     0 0     0 0     0 0   -7.200400   -2.175700   13.964500     1XA   0  0.66700  0.66700 UNCH C8     10
  15    10 2     0 0     0 0     0 0     0 0     0 0   -6.234500   -2.279900   13.209700     1XA   0 -0.57000 -0.57000 UNCH O3     11
  16    10 1    13 1     0 0     0 0     0 0     0 0   -8.068700   -1.120000   13.941500     1XA   0 -0.43000 -0.43000 UNCH O4     12
   3    12 1    26 1    27 1    28 1     0 0     0 0   -7.806700   -0.172600   12.906100     1XA   0  0.28000  0.28000 UNCH C9     13
   2     4 1    15 2    16 1     0 0     0 0     0 0   -9.258700   -6.034300   16.517300     1XA   0  0.66700  0.66700 UNCH C10    14
  15    14 2     0 0     0 0     0 0     0 0     0 0  -10.345400   -5.984900   17.091900     1XA   0 -0.57000 -0.57000 UNCH O5     15
  16    14 1    17 1     0 0     0 0     0 0     0 0   -8.637600   -7.202200   16.171700     1XA   0 -0.43000 -0.43000 UNCH O6     16
   3    16 1    29 1    30 1    31 1     0 0     0 0   -9.396800   -8.374900   16.465401     1XA   0  0.28000  0.28000 UNCH C11    17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.850000   -2.932400   15.747200     1XA   0  0.00000  0.00000 UNCH H1     18
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.964200   -2.913900   15.965000     1XA   0  0.00000  0.00000 UNCH H2     19
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.803600   -5.365800   14.444500     1XA   0  0.00000  0.00000 UNCH H3     20
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.812700   -4.533400   17.026100     1XA   0  0.00000  0.00000 UNCH H4     21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.970700   -5.263300   11.410200     1XA   0  0.00000  0.00000 UNCH H5     22
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.209800   -4.002000   11.126700     1XA   0  0.00000  0.00000 UNCH H6     23
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.954400   -6.341300   12.337000     1XA   0  0.00000  0.00000 UNCH H7     24
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.558000   -4.791900   13.001400     1XA   0  0.00000  0.00000 UNCH H8     25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.863200   -0.651000   11.923200     1XA   0  0.00000  0.00000 UNCH H9     26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.574500    0.604400   12.956200     1XA   0  0.00000  0.00000 UNCH H10    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.829300    0.296600   13.055400     1XA   0  0.00000  0.00000 UNCH H11    28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.827700   -9.242000   16.118900     1XA   0  0.00000  0.00000 UNCH H12    29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.550600   -8.470700   17.544701     1XA   0  0.00000  0.00000 UNCH H13    30
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.354500   -8.356400   15.935600     1XA   0  0.00000  0.00000 UNCH H14    31
   21    [CIXWAH,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     8 1    12 1     0 0     0 0     0 0     0 0   -7.810700   -3.784500   12.550000     1XA   0 -0.68000 -0.68000 CIXR O1      1
  16    10 1    11 1     0 0     0 0     0 0     0 0  -10.166800   -2.804500   14.083900     1XA   0 -0.43000 -0.43000 CIXR O2      2
  15    11 2     0 0     0 0     0 0     0 0     0 0  -11.347400   -3.476400   12.278800     1XA   0 -0.57000 -0.57000 CIXR O3      3
  16     6 1    11 1     0 0     0 0     0 0     0 0  -10.333100   -5.057900   13.538500     1XA   0 -0.43000 -0.43000 CIXR O4      4
   3     6 1    10 1    13 1    14 1     0 0     0 0   -9.719200   -4.455000   15.782800     1XA   0  0.00000  0.00000 CIXR C1      5
   3     4 1     5 1     7 1    15 1     0 0     0 0   -9.497200   -5.422700   14.647300     1XA   0  0.28000  0.28000 CIXR C2      6
   3     6 1     8 1    16 1    17 1     0 0     0 0   -8.022300   -5.488500   14.227800     1XA   0  0.00000  0.00000 CIXR C3      7
   3     1 1     7 1     9 1    18 1     0 0     0 0   -7.426700   -4.122000   13.877900     1XA   0  0.28000  0.28000 CIXR C4      8
   3     8 1    10 1    19 1    20 1     0 0     0 0   -7.862600   -3.024200   14.851600     1XA   0  0.00000  0.00000 CIXR C5      9
   3     2 1     5 1     9 1    21 1     0 0     0 0   -9.348100   -3.103600   15.224700     1XA   0  0.28000  0.28000 CIXR C6     10
   2     2 1     3 2     4 1     0 0     0 0     0 0  -10.640400   -3.764300   13.235800     1XA   0  0.87000  0.87000 CIXR C7     11
  42     1 1     0 0     0 0     0 0     0 0     0 0   -7.411500   -2.927700   12.318000     1XA   0  0.40000  0.40000 CIXR H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.777600   -4.458200   16.070000     1XA   0  0.00000  0.00000 CIXR H11    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.119400   -4.712200   16.662100     1XA   0  0.00000  0.00000 CIXR H12    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.816800   -6.423100   14.960200     1XA   0  0.00000  0.00000 CIXR H2     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.925400   -6.158100   13.364600     1XA   0  0.00000  0.00000 CIXR H31    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.447300   -5.919600   15.056600     1XA   0  0.00000  0.00000 CIXR H32    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.333400   -4.196400   13.872500     1XA   0  0.00000  0.00000 CIXR H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.656200   -2.041700   14.410700     1XA   0  0.00000  0.00000 CIXR H51    19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.269600   -3.113000   15.770200     1XA   0  0.00000  0.00000 CIXR H52    20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.563700   -2.333500   15.973700     1XA   0  0.00000  0.00000 CIXR H6     21
   14    [CIYNUT,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     4 1     0 0     0 0     0 0     0 0   -9.948000   -6.427100   11.827800     1XA   0  0.44140  0.44140 CHGB S1      1
  15     7 2     0 0     0 0     0 0     0 0     0 0   -9.492900   -6.140300   16.266100     1XA   0 -0.57000 -0.57000 CHGB O1      2
  25     1 1     6 2     0 0     0 0     0 0     0 0   -9.341700   -4.876400   11.718400     1XA   0 -0.50950 -0.50950 CHGB N1      3
  25     1 1     5 2     0 0     0 0     0 0     0 0   -9.903700   -6.636400   13.482700     1XA   0 -0.50950 -0.50950 CHGB N2      4
   2     4 2     6 1     7 1     0 0     0 0     0 0   -9.412000   -5.492500   13.979200     1XA   0  0.20280  0.20280 CHGB C1      5
   2     3 2     5 1     8 1     0 0     0 0     0 0   -9.093500   -4.495000   12.979300     1XA   0  0.20280  0.20280 CHGB C2      6
   2     2 2     5 1     9 1     0 0     0 0     0 0   -9.223100   -5.295500   15.419300     1XA   0  0.74200  0.74200 CHGB C3      7
   2     6 1    10 2    11 1     0 0     0 0     0 0   -8.545000   -3.171900   13.290600     1XA   0  0.74200  0.74200 CHGB C3B     8
   2     7 1    11 1    12 2     0 0     0 0     0 0   -8.674600   -3.972400   15.730600     1XA   0  0.20280  0.20280 CHGB C2B     9
  15     8 2     0 0     0 0     0 0     0 0     0 0   -8.275200   -2.327100   12.443800     1XA   0 -0.57000 -0.57000 CHGB O1B    10
   2     8 1     9 1    13 2     0 0     0 0     0 0   -8.356100   -2.974900   14.730700     1XA   0  0.20280  0.20280 CHGB C1B    11
  25     9 2    14 1     0 0     0 0     0 0     0 0   -8.426400   -3.591000   16.991501     1XA   0 -0.50950 -0.50950 CHGB N1B    12
  25    11 2    14 1     0 0     0 0     0 0     0 0   -7.864400   -1.831000   15.227200     1XA   0 -0.50950 -0.50950 CHGB N2B    13
  49    12 1    13 1     0 0     0 0     0 0     0 0   -7.820100   -2.040300   16.882099     1XA   0  0.44140  0.44140 CHGB S1B    14
   27    [CIZFIA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     5 1     6 1     0 0     0 0     0 0   -8.415300   -1.757600   15.105800     1XA   0  0.35950  0.35950 UNCH S1      1
  16    10 1    11 1     0 0     0 0     0 0     0 0   -9.882000   -5.220200   15.943200     1XA   0 -0.43000 -0.43000 UNCH O8      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -6.924200   -1.631700   15.255300     1XA   0 -0.50000 -0.50000 UNCH O12     3
  15    10 2     0 0     0 0     0 0     0 0     0 0  -10.366600   -3.151000   16.632900     1XA   0 -0.57000 -0.57000 UNCH O13     4
  25     1 1     9 1    10 1     0 0     0 0     0 0   -8.816600   -3.388600   14.935100     1XA   0 -0.41310 -0.41310 UNCH N6      5
   3     1 1     7 1    13 1    15 1     0 0     0 0   -8.766600   -1.312300   13.343500     1XA   0  0.33170  0.33170 UNCH C2      6
   2     6 1     8 2    16 1     0 0     0 0     0 0   -8.199900   -2.326600   12.379200     1XA   0 -0.28820 -0.28820 UNCH C3      7
   2     7 2     9 1    17 1     0 0     0 0     0 0   -7.859100   -3.588600   12.694800     1XA   0 -0.28820 -0.28820 UNCH C4      8
   3     5 1     8 1    12 1    18 1     0 0     0 0   -8.036300   -4.240300   14.051800     1XA   0  0.43830  0.43830 UNCH C5      9
   2     2 1     4 2     5 1     0 0     0 0     0 0   -9.704700   -3.866300   15.884100     1XA   0  0.78000  0.78000 UNCH C7     10
   3     2 1    12 1    14 1    19 1     0 0     0 0   -8.992800   -6.120400   15.265600     1XA   0  0.28000  0.28000 UNCH C9     11
   3     9 1    11 1    20 1    21 1     0 0     0 0   -8.702100   -5.595900   13.877300     1XA   0  0.00000  0.00000 UNCH C10    12
   3     6 1    22 1    23 1    24 1     0 0     0 0  -10.264600   -1.117500   13.142700     1XA   0  0.00000  0.00000 UNCH C11    13
   3    11 1    25 1    26 1    27 1     0 0     0 0   -9.667800   -7.483900   15.215000     1XA   0  0.00000  0.00000 UNCH C14    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.255900   -0.355500   13.185300     1XA   0  0.00000  0.00000 UNCH H2     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.025200   -1.973200   11.365200     1XA   0  0.15000  0.15000 UNCH H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.407100   -4.206900   11.920900     1XA   0  0.15000  0.15000 UNCH H4     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.048400   -4.376200   14.511000     1XA   0  0.00000  0.00000 UNCH H5     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.075900   -6.203800   15.861900     1XA   0  0.00000  0.00000 UNCH H9     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.052900   -6.284100   13.323200     1XA   0  0.00000  0.00000 UNCH H101   20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.638800   -5.488400   13.313200     1XA   0  0.00000  0.00000 UNCH H102   21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.824800   -2.043700   13.314700     1XA   0  0.00000  0.00000 UNCH H111   22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.480500   -0.782400   12.122100     1XA   0  0.00000  0.00000 UNCH H112   23
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.657700   -0.361600   13.831700     1XA   0  0.00000  0.00000 UNCH H113   24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.031400   -8.225000   14.722000     1XA   0  0.00000  0.00000 UNCH H141   25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.893000   -7.835500   16.227800     1XA   0  0.00000  0.00000 UNCH H142   26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.623800   -7.430200   14.682300     1XA   0  0.00000  0.00000 UNCH H143   27
   48    [CIZJAW,48,48,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60    10 1     9 1     8 1     7 1     0 0     0 0   -7.796000   -3.926000   15.262100     1XA   0  0.38700  0.38700 CIZJ SI1     1
  60    15 1    14 1     8 1     7 1     0 0     0 0   -9.840300   -3.948700   13.617200     1XA   0  0.38700  0.38700 CIZJ SI3     2
  60    13 1    12 1    11 1     7 1     0 0     0 0   -7.602300   -1.502100   12.894800     1XA   0  0.35450  0.35450 CIZJ SI20    3
  60    18 1    17 1    16 1     8 1     0 0     0 0   -9.348500   -6.941200   15.140300     1XA   0  0.35450  0.35450 CIZJ SI40    4
  57     7 1     0 0     0 0     0 0     0 0     0 0   -9.419600   -1.463400   15.152900     1XA   0 -0.29000 -0.29000 CIZJ CL2     5
  57     8 1     0 0     0 0     0 0     0 0     0 0  -10.421100   -4.583000   16.440800     1XA   0 -0.29000 -0.29000 CIZJ CL4     6
   3     1 1     2 1     3 1     5 1     0 0     0 0   -8.572100   -2.618600   14.115600     1XA   0 -0.04900 -0.04900 CIZJ C2      7
   3     1 1     2 1     4 1     6 1     0 0     0 0   -9.344300   -5.023800   15.108500     1XA   0 -0.04900 -0.04900 CIZJ C4      8
   3     1 1    21 1    20 1    19 1     0 0     0 0   -6.309100   -4.715000   14.507200     1XA   0 -0.08050 -0.08050 CIZJ C11     9
   3     1 1    24 1    23 1    22 1     0 0     0 0   -7.409700   -3.348600   16.961100     1XA   0 -0.08050 -0.08050 CIZJ C12    10
   3     3 1    27 1    26 1    25 1     0 0     0 0   -6.426500   -0.420000   13.867600     1XA   0 -0.08050 -0.08050 CIZJ C21    11
   3     3 1    30 1    29 1    28 1     0 0     0 0   -6.609700   -2.504700   11.675000     1XA   0 -0.08050 -0.08050 CIZJ C22    12
   3     3 1    33 1    32 1    31 1     0 0     0 0   -8.818700   -0.446600   11.942800     1XA   0 -0.08050 -0.08050 CIZJ C23    13
   3     2 1    36 1    35 1    34 1     0 0     0 0   -9.410500   -4.749500   12.011800     1XA   0 -0.08050 -0.08050 CIZJ C31    14
   3     2 1    39 1    38 1    37 1     0 0     0 0  -11.590300   -3.395100   13.597400     1XA   0 -0.08050 -0.08050 CIZJ C32    15
   3     4 1    42 1    41 1    40 1     0 0     0 0   -8.264900   -7.660600   13.803600     1XA   0 -0.08050 -0.08050 CIZJ C41    16
   3     4 1    45 1    44 1    43 1     0 0     0 0   -8.706100   -7.520600   16.799101     1XA   0 -0.08050 -0.08050 CIZJ C42    17
   3     4 1    48 1    47 1    46 1     0 0     0 0  -11.098300   -7.547300   14.874300     1XA   0 -0.08050 -0.08050 CIZJ C43    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.472800   -4.010100   14.462200     1XA   0  0.00000  0.00000 CIZJ H1     19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.972900   -5.567900   15.105400     1XA   0  0.00000  0.00000 CIZJ H2     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.491700   -5.075500   13.491900     1XA   0  0.00000  0.00000 CIZJ H3     21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.090900   -4.183700   17.593500     1XA   0  0.00000  0.00000 CIZJ H4     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.589800   -2.622800   16.949100     1XA   0  0.00000  0.00000 CIZJ H5     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.253200   -2.869400   17.465700     1XA   0  0.00000  0.00000 CIZJ H6     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.827400    0.197400   13.191200     1XA   0  0.00000  0.00000 CIZJ H7     25
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.964800    0.251200   14.542900     1XA   0  0.00000  0.00000 CIZJ H8     26
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.740300   -1.027200   14.465400     1XA   0  0.00000  0.00000 CIZJ H9     27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.246100   -3.145600   11.061200     1XA   0  0.00000  0.00000 CIZJ H10    28
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.069800   -1.837800   10.994800     1XA   0  0.00000  0.00000 CIZJ H11    29
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.865400   -3.130300   12.172200     1XA   0  0.00000  0.00000 CIZJ H12    30
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.294600    0.169900   11.206100     1XA   0  0.00000  0.00000 CIZJ H13    31
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.541200   -1.069600   11.407200     1XA   0  0.00000  0.00000 CIZJ H14    32
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.372200    0.224400   12.605900     1XA   0  0.00000  0.00000 CIZJ H15    33
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.055100   -5.613300   11.820800     1XA   0  0.00000  0.00000 CIZJ H16    34
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.555000   -4.055600   11.177700     1XA   0  0.00000  0.00000 CIZJ H17    35
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.374800   -5.096500   11.976700     1XA   0  0.00000  0.00000 CIZJ H18    36
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.763800   -2.680500   12.786100     1XA   0  0.00000  0.00000 CIZJ H19    37
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.264900   -4.241400   13.430500     1XA   0  0.00000  0.00000 CIZJ H20    38
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.909200   -2.910100   14.524100     1XA   0  0.00000  0.00000 CIZJ H21    39
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.290200   -8.754300   13.850200     1XA   0  0.00000  0.00000 CIZJ H22    40
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.603000   -7.372000   12.806100     1XA   0  0.00000  0.00000 CIZJ H23    41
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.222200   -7.356600   13.917100     1XA   0  0.00000  0.00000 CIZJ H24    42
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.355100   -7.194300   17.616699     1XA   0  0.00000  0.00000 CIZJ H25    43
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.656000   -8.613400   16.828699     1XA   0  0.00000  0.00000 CIZJ H26    44
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.700300   -7.132600   16.986000     1XA   0  0.00000  0.00000 CIZJ H27    45
  41    18 1     0 0     0 0     0 0     0 0     0 0  -11.123200   -8.640900   14.843600     1XA   0  0.00000  0.00000 CIZJ H28    46
  41    18 1     0 0     0 0     0 0     0 0     0 0  -11.762500   -7.221100   15.679800     1XA   0  0.00000  0.00000 CIZJ H29    47
  41    18 1     0 0     0 0     0 0     0 0     0 0  -11.501300   -7.175000   13.927700     1XA   0  0.00000  0.00000 CIZJ H30    48
   15    [CIZWUD,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     8 1     7 1     2 2     0 0     0 0     0 0   -8.926000   -4.426000   14.497700     1XA   0  0.28200  0.28200 CIZW C2      1
   2     1 2    12 1     3 1     0 0     0 0     0 0   -7.582600   -4.739100   14.676400     1XA   0 -0.15000 -0.15000 CIZW C3      2
   2     2 1    13 1     4 2     0 0     0 0     0 0   -7.123900   -5.952600   14.172900     1XA   0 -0.15000 -0.15000 CIZW C4      3
   2     3 2    14 1     5 1     0 0     0 0     0 0   -8.011300   -6.801100   13.516600     1XA   0 -0.15000 -0.15000 CIZW C5      4
   2     4 1    15 1     7 2     0 0     0 0     0 0   -9.333200   -6.404300   13.386000     1XA   0  0.16000  0.16000 CIZW C6      5
   1    10 3     9 1     0 0     0 0     0 0     0 0  -11.141200   -1.794200   15.282300     1XA   0  0.66310  0.66310 CIZW C7      6
  25     1 1     5 2     0 0     0 0     0 0     0 0   -9.816100   -5.235700   13.860500     1XA   0 -0.62000 -0.62000 CIZW N1      7
  31     1 1    11 1     9 2     0 0     0 0     0 0   -9.472400   -3.151800   15.010100     1XA   0  0.86800  0.86800 CIZW N2      8
  25     6 1     8 2     0 0     0 0     0 0     0 0  -10.708000   -2.958200   14.797600     1XA   0 -0.31300 -0.31300 CIZW N3      9
  24     6 3     0 0     0 0     0 0     0 0     0 0  -11.574800   -0.795500   15.682500     1XA   0 -0.55710 -0.55710 CIZW N4     10
  18     8 1     0 0     0 0     0 0     0 0     0 0   -8.680900   -2.347100   15.619900     1XA   0 -0.63300 -0.63300 CIZW O1     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.905700   -4.064000   15.191300     1XA   0  0.15000  0.15000 CIZW H3     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.081000   -6.235500   14.291300     1XA   0  0.15000  0.15000 CIZW H4     13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.678800   -7.752600   13.114900     1XA   0  0.15000  0.15000 CIZW H5     14
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.058500   -7.036800   12.880700     1XA   0  0.15000  0.15000 CIZW H6     15
   29    [CIZYEP,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1    11 1     0 0     0 0     0 0     0 0   -7.394600   -1.639400   13.068100     1XA   0 -0.33100 -0.33100 UNCH S1      1
   1     3 1    15 3     0 0     0 0     0 0     0 0  -10.227500   -2.496400   12.626400     1XA   0  0.49210  0.49210 UNCH C1      2
   2     2 1     4 2     5 1     0 0     0 0     0 0   -9.493700   -3.267700   13.589300     1XA   0  0.03660  0.03660 UNCH C2      3
   2     1 1     3 2    14 1     0 0     0 0     0 0   -8.177300   -3.033500   13.871700     1XA   0  0.20100  0.20100 UNCH C3      4
   2     3 1     6 2    10 1     0 0     0 0     0 0  -10.276100   -4.321000   14.285600     1XA   0  0.02840  0.02840 UNCH C7      5
   2     5 2     7 1    16 1     0 0     0 0     0 0  -10.476800   -4.264300   15.673600     1XA   0 -0.15000 -0.15000 UNCH C8      6
   2     6 1     8 2    17 1     0 0     0 0     0 0  -11.227900   -5.245700   16.323299     1XA   0 -0.15000 -0.15000 UNCH C9      7
   2     7 2     9 1    18 1     0 0     0 0     0 0  -11.792700   -6.289300   15.592800     1XA   0 -0.15000 -0.15000 UNCH C10     8
   2     8 1    10 2    19 1     0 0     0 0     0 0  -11.609800   -6.352600   14.212600     1XA   0 -0.15000 -0.15000 UNCH C11     9
   2     5 1     9 2    20 1     0 0     0 0     0 0  -10.858400   -5.372500   13.560200     1XA   0 -0.15000 -0.15000 UNCH C12    10
   3     1 1    21 1    22 1    23 1     0 0     0 0   -6.434900   -2.540100   11.827800     1XA   0  0.23000  0.23000 UNCH C4     11
   3    14 1    24 1    25 1    26 1     0 0     0 0   -7.306200   -5.263100   14.642000     1XA   0  0.36910  0.36910 UNCH C5     12
   3    14 1    27 1    28 1    29 1     0 0     0 0   -6.364100   -3.211800   15.603300     1XA   0  0.36910  0.36910 UNCH C6     13
  25     4 1    12 1    13 1     0 0     0 0     0 0   -7.416900   -3.807400   14.777800     1XA   0 -0.83820 -0.83820 UNCH N2     14
  24     2 3     0 0     0 0     0 0     0 0     0 0  -10.841600   -1.911100   11.832500     1XA   0 -0.55710 -0.55710 UNCH N1     15
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.042400   -3.454900   16.257401     1XA   0  0.15000  0.15000 UNCH H8     16
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.374500   -5.192300   17.399099     1XA   0  0.15000  0.15000 UNCH H9     17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.381100   -7.050600   16.098801     1XA   0  0.15000  0.15000 UNCH H10    18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.057600   -7.162600   13.642100     1XA   0  0.15000  0.15000 UNCH H11    19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.732000   -5.439000   12.481400     1XA   0  0.15000  0.15000 UNCH H12    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.095100   -3.127300   11.183400     1XA   0  0.00000  0.00000 UNCH H41    21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.888500   -1.825500   11.206700     1XA   0  0.00000  0.00000 UNCH H42    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.712600   -3.206300   12.307400     1XA   0  0.00000  0.00000 UNCH H43    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.807000   -5.636900   13.743200     1XA   0  0.00000  0.00000 UNCH H51    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.254700   -5.562200   14.563200     1XA   0  0.00000  0.00000 UNCH H52    25
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.737000   -5.756100   15.519000     1XA   0  0.00000  0.00000 UNCH H53    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.667200   -2.229500   15.981500     1XA   0  0.00000  0.00000 UNCH H61    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.160800   -3.841200   16.476999     1XA   0  0.00000  0.00000 UNCH H62    28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.434700   -3.107200   15.033700     1XA   0  0.00000  0.00000 UNCH H63    29
   20    [CIZZUG,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0  -10.060800   -4.033000   14.892600     1XA   0 -0.08000 -0.08000 CIZZ S1      1
   2     1 1     3 2     9 1     0 0     0 0     0 0   -8.446900   -4.120000   14.327600     1XA   0  0.44210  0.44210 CIZZ C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -7.521300   -4.168400   15.266300     1XA   0 -0.56530 -0.56530 CIZZ N3      3
   2     3 1     5 2    15 1     0 0     0 0     0 0   -8.119400   -4.143200   16.514299     1XA   0  0.07720  0.07720 CIZZ C4      4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -9.490100   -4.070800   16.487900     1XA   0  0.12000  0.12000 CIZZ C5      5
  31     5 1     7 1     8 2     0 0     0 0     0 0  -10.368600   -4.028500   17.611700     1XA   0  0.96000  0.96000 CIZZ N6      6
  18     6 1     0 0     0 0     0 0     0 0     0 0  -11.585800   -3.956700   17.405399     1XA   0 -0.52000 -0.52000 CIZZ O7      7
  15     6 2     0 0     0 0     0 0     0 0     0 0   -9.830600   -4.066800   18.726601     1XA   0 -0.52000 -0.52000 CIZZ O8      8
  25     2 1    10 1    13 1     0 0     0 0     0 0   -8.143100   -4.127700   12.984200     1XA   0 -0.42410 -0.42410 CIZZ N9      9
   2     9 1    11 1    14 2     0 0     0 0     0 0   -9.064500   -4.142100   11.930400     1XA   0  0.69000  0.69000 CIZZ C10    10
  25    10 1    12 1    16 1     0 0     0 0     0 0   -8.339000   -4.187500   10.740000     1XA   0 -0.73010 -0.73010 CIZZ N11    11
   3    11 1    13 1    17 1    18 1     0 0     0 0   -6.947700   -3.945800   10.985700     1XA   0  0.30010  0.30010 CIZZ C12    12
   3     9 1    12 1    19 1    20 1     0 0     0 0   -6.794200   -4.225600   12.470900     1XA   0  0.30010  0.30010 CIZZ C13    13
  15    10 2     0 0     0 0     0 0     0 0     0 0  -10.282600   -4.108000   11.941000     1XA   0 -0.57000 -0.57000 CIZZ O14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.498800   -4.179400   17.402800     1XA   0  0.15000  0.15000 CIZZ H4     15
  43    11 1     0 0     0 0     0 0     0 0     0 0   -8.826700   -4.006100    9.871500     1XA   0  0.37000  0.37000 CIZZ H11    16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.328000   -4.588300   10.355800     1XA   0  0.00000  0.00000 CIZZ H121   17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.743500   -2.895600   10.753300     1XA   0  0.00000  0.00000 CIZZ H122   18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.433400   -5.245400   12.645900     1XA   0  0.00000  0.00000 CIZZ H131   19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.125900   -3.508900   12.958200     1XA   0  0.00000  0.00000 CIZZ H132   20
   25    [COBKIN01,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1    13 1     0 0     0 0     0 0     0 0  -10.273300   -4.618200   13.894000     1XA   0 -0.18000 -0.18000 UNCH O1      1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -6.458400   -7.365000   14.761000     1XA   0 -0.57000 -0.57000 UNCH O2      2
  16    10 1    11 1     0 0     0 0     0 0     0 0   -7.482800   -3.842400   14.976100     1XA   0 -0.43000 -0.43000 UNCH O3      3
  15    10 2     0 0     0 0     0 0     0 0     0 0   -8.556200   -4.940900   16.693899     1XA   0 -0.57000 -0.57000 UNCH O4      4
  26     1 1     7 1     8 1     0 0     0 0     0 0   -9.487000   -5.802500   13.564800     1XA   0 -0.41600 -0.41600 UNCH N1      5
  25     9 1    14 1    15 1     0 0     0 0     0 0   -6.961600   -6.612600   12.684400     1XA   0 -0.80000 -0.80000 UNCH N2      6
   3     5 1     8 1     9 1    10 1     0 0     0 0   -8.380900   -5.986300   14.560800     1XA   0  0.15800  0.15800 UNCH C1      7
   3     5 1     7 1    16 1    17 1     0 0     0 0   -9.682100   -6.768000   14.634100     1XA   0 -0.04200 -0.04200 UNCH C2      8
   2     2 2     6 1     7 1     0 0     0 0     0 0   -7.188400   -6.706800   14.030700     1XA   0  0.63000  0.63000 UNCH C3      9
   2     3 1     4 2     7 1     0 0     0 0     0 0   -8.155500   -4.888700   15.537600     1XA   0  0.72000  0.72000 UNCH C4     10
   3     3 1    12 1    21 1    22 1     0 0     0 0   -7.246900   -2.723800   15.841000     1XA   0  0.28000  0.28000 UNCH C5     11
   3    11 1    23 1    24 1    25 1     0 0     0 0   -8.436300   -1.782200   15.808800     1XA   0  0.00000  0.00000 UNCH C6     12
   3     1 1    18 1    19 1    20 1     0 0     0 0  -10.488900   -3.884100   12.694500     1XA   0  0.28000  0.28000 UNCH C7     13
  43     6 1     0 0     0 0     0 0     0 0     0 0   -7.682500   -6.227400   12.086900     1XA   0  0.37000  0.37000 UNCH H1     14
  43     6 1     0 0     0 0     0 0     0 0     0 0   -6.242600   -7.197900   12.282900     1XA   0  0.37000  0.37000 UNCH H2     15
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.389400   -6.526400   15.419300     1XA   0  0.10000  0.10000 UNCH H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.668200   -7.812100   14.346500     1XA   0  0.10000  0.10000 UNCH H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.534300   -3.563900   12.264600     1XA   0  0.00000  0.00000 UNCH H5     18
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.048900   -4.485800   11.971500     1XA   0  0.00000  0.00000 UNCH H6     19
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.076400   -2.994700   12.938000     1XA   0  0.00000  0.00000 UNCH H7     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.018400   -3.048300   16.862600     1XA   0  0.00000  0.00000 UNCH H8     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.358900   -2.207500   15.461800     1XA   0  0.00000  0.00000 UNCH H9     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.650000   -1.468100   14.781800     1XA   0  0.00000  0.00000 UNCH H10    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.244700   -0.894000   16.417400     1XA   0  0.00000  0.00000 UNCH H11    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.338400   -2.275500   16.184200     1XA   0  0.00000  0.00000 UNCH H12    25
   22    [COCXUN,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    14 2     9 1     2 1     0 0     0 0     0 0   -9.839600   -3.386400   13.417200     1XA   0  0.34940  0.34940 COCX C1      1
   2     1 1    17 1     3 2     0 0     0 0     0 0   -8.482400   -3.807500   12.971600     1XA   0 -0.13560 -0.13560 COCX C2      2
   2     2 2    18 1     4 1     0 0     0 0     0 0   -7.646000   -4.496800   13.750500     1XA   0 -0.13560 -0.13560 COCX C3      3
   2     3 1    16 2    10 1     0 0     0 0     0 0   -7.990400   -4.910200   15.139100     1XA   0  0.34940  0.34940 COCX C4      4
   2    19 1    10 1     6 2     0 0     0 0     0 0   -9.742000   -4.858900   16.920700     1XA   0 -0.15000 -0.15000 COCX C5      5
   2     5 2    20 1     7 1     0 0     0 0     0 0  -11.000700   -4.496000   17.401800     1XA   0 -0.15000 -0.15000 COCX C6      6
   2     6 1    21 1     8 2     0 0     0 0     0 0  -11.872200   -3.777900   16.590300     1XA   0 -0.15000 -0.15000 COCX C7      7
   2     7 2    22 1     9 1     0 0     0 0     0 0  -11.485200   -3.422400   15.297500     1XA   0 -0.15000 -0.15000 COCX C8      8
   2     1 1     8 1    10 2     0 0     0 0     0 0  -10.219100   -3.783300   14.803500     1XA   0  0.08620  0.08620 COCX C9      9
   2     4 1     5 1     9 2     0 0     0 0     0 0   -9.342800   -4.505500   15.619600     1XA   0  0.08620  0.08620 COCX C10    10
   1    14 1    13 3     0 0     0 0     0 0     0 0  -10.389000   -2.344800   11.462200     1XA   0  0.66310  0.66310 COCX C11    11
   1    16 1    15 3     0 0     0 0     0 0     0 0   -6.004200   -5.958300   15.545400     1XA   0  0.66310  0.66310 COCX C12    12
  24    11 3     0 0     0 0     0 0     0 0     0 0  -10.098400   -2.034300   10.384600     1XA   0 -0.55710 -0.55710 COCX N1     13
  25     1 2    11 1     0 0     0 0     0 0     0 0  -10.695600   -2.717300   12.709000     1XA   0 -0.55600 -0.55600 COCX N2     14
  24    12 3     0 0     0 0     0 0     0 0     0 0   -4.952600   -6.274900   15.176300     1XA   0 -0.55710 -0.55710 COCX N3     15
  25     4 2    12 1     0 0     0 0     0 0     0 0   -7.222900   -5.579000   15.942700     1XA   0 -0.55600 -0.55600 COCX N4     16
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.164000   -3.539800   11.968700     1XA   0  0.15000  0.15000 COCX H2     17
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.670800   -4.770400   13.359200     1XA   0  0.15000  0.15000 COCX H3     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.077800   -5.420900   17.575001     1XA   0  0.15000  0.15000 COCX H5     19
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.298900   -4.774900   18.410200     1XA   0  0.15000  0.15000 COCX H6     20
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.854300   -3.493200   16.961800     1XA   0  0.15000  0.15000 COCX H7     21
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.185000   -2.860300   14.681600     1XA   0  0.15000  0.15000 COCX H8     22
   23    [COGDEH,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     7 2     2 1     0 0     0 0     0 0     0 0   -9.847000   -5.911400   17.778601     1XA   0 -0.33810 -0.33810 COGD N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -8.831000   -6.166000   18.672199     1XA   0  0.00000  0.00000 COGD N2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -7.663300   -5.739000   18.209600     1XA   0 -0.41800 -0.41800 COGD N3      3
  25     3 1     7 1     5 1     0 0     0 0     0 0   -7.934400   -5.207700   17.012100     1XA   0  0.77160  0.77160 COGD N4      4
  25     4 1     8 2     0 0     0 0     0 0     0 0   -6.982500   -4.660300   16.222300     1XA   0 -0.65200 -0.65200 COGD N5      5
  25     9 2     7 1     0 0     0 0     0 0     0 0   -9.825300   -4.847400   15.583700     1XA   0 -0.57600 -0.57600 COGD N6      6
   2     1 2     4 1     6 1     0 0     0 0     0 0   -9.290100   -5.314800   16.744400     1XA   0  0.31250  0.31250 COGD C1      7
   2     5 2    10 1     9 1     0 0     0 0     0 0   -7.479600   -4.208200   15.107200     1XA   0  0.43560  0.43560 COGD C2      8
   2     6 2     8 1    13 1     0 0     0 0     0 0   -8.972100   -4.301700   14.762100     1XA   0  0.36380  0.36380 COGD C3      9
   2     8 1    18 1    11 2     0 0     0 0     0 0   -6.585600   -3.573600   14.116000     1XA   0 -0.13560 -0.13560 COGD C4     10
   2    10 2    19 1    12 1     0 0     0 0     0 0   -7.060200   -3.098200   12.960600     1XA   0 -0.17840 -0.17840 COGD C5     11
   2    11 1    14 1    13 2     0 0     0 0     0 0   -8.476900   -3.171900   12.602000     1XA   0  0.02840  0.02840 COGD C6     12
   2     9 1    12 2    17 1     0 0     0 0     0 0   -9.419200   -3.751500   13.461700     1XA   0  0.08620  0.08620 COGD C7     13
   2    12 1    20 1    15 2     0 0     0 0     0 0   -8.908100   -2.653700   11.373700     1XA   0 -0.15000 -0.15000 COGD C8     14
   2    14 2    21 1    16 1     0 0     0 0     0 0  -10.256500   -2.714200   11.012400     1XA   0 -0.15000 -0.15000 COGD C9     15
   2    15 1    22 1    17 2     0 0     0 0     0 0  -11.186800   -3.292300   11.873300     1XA   0 -0.15000 -0.15000 COGD C10    16
   2    13 1    16 2    23 1     0 0     0 0     0 0  -10.771400   -3.811800   13.098700     1XA   0 -0.15000 -0.15000 COGD C11    17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.532900   -3.513100   14.370700     1XA   0  0.15000  0.15000 COGD H4     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.379000   -2.636300   12.250400     1XA   0  0.15000  0.15000 COGD H5     19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.202100   -2.196900   10.682900     1XA   0  0.15000  0.15000 COGD H8     20
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.581400   -2.309100   10.056400     1XA   0  0.15000  0.15000 COGD H9     21
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.236300   -3.338900   11.591100     1XA   0  0.15000  0.15000 COGD H10    22
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.507100   -4.261100   13.763200     1XA   0  0.15000  0.15000 COGD H11    23
   18    [COGYAY,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     5 1     0 0     0 0     0 0     0 0     0 0   -7.502200   -1.029200   11.623000     1XA   0 -0.12300 -0.12300 COGH CL1     1
  25     3 1     6 2     0 0     0 0     0 0     0 0  -10.070600   -3.688100   12.775700     1XA   0 -0.70680 -0.70680 COGH N1      2
  25     2 1     4 1     7 1     0 0     0 0     0 0   -8.995400   -3.813300   13.609100     1XA   0  0.85900  0.85900 COGH N2      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -7.960500   -2.959700   13.376100     1XA   0 -0.70680 -0.70680 COGH N3      4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -8.410600   -2.258400   12.337600     1XA   0  0.41180  0.41180 COGH C4      5
   2     2 2     5 1    13 1     0 0     0 0     0 0   -9.684300   -2.694500   11.971300     1XA   0  0.13880  0.13880 COGH C5      6
   2     3 1     8 2    12 1     0 0     0 0     0 0   -8.959500   -4.773900   14.653400     1XA   0 -0.02300 -0.02300 COGH C6      7
   2     7 2     9 1    14 1     0 0     0 0     0 0   -7.834100   -4.866900   15.485300     1XA   0 -0.15000 -0.15000 COGH C7      8
   2     8 1    10 2    15 1     0 0     0 0     0 0   -7.803000   -5.813400   16.511400     1XA   0 -0.15000 -0.15000 COGH C8      9
   2     9 2    11 1    16 1     0 0     0 0     0 0   -8.888700   -6.666100   16.710400     1XA   0 -0.15000 -0.15000 COGH C9     10
   2    10 1    12 2    17 1     0 0     0 0     0 0  -10.009700   -6.576700   15.885200     1XA   0 -0.15000 -0.15000 COGH C10    11
   2     7 1    11 2    18 1     0 0     0 0     0 0  -10.049300   -5.633100   14.856600     1XA   0 -0.15000 -0.15000 COGH C11    12
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.334500   -2.349000   11.180500     1XA   0  0.15000  0.15000 COGH H1     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.976200   -4.211300   15.347500     1XA   0  0.15000  0.15000 COGH H2     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.930500   -5.885300   17.156300     1XA   0  0.15000  0.15000 COGH H3     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.861100   -7.401900   17.510401     1XA   0  0.15000  0.15000 COGH H4     16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.854500   -7.242800   16.042700     1XA   0  0.15000  0.15000 COGH H5     17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.933400   -5.580000   14.224200     1XA   0  0.15000  0.15000 COGH H6     18
   15    [COHKOZ,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     8 1     0 0     0 0     0 0     0 0   -9.299200   -2.292800   14.061700     1XA   0  0.18070  0.18070 UNCH S1      1
  16    10 1    11 1     0 0     0 0     0 0     0 0  -10.658300   -4.078100   15.991200     1XA   0 -0.43000 -0.43000 UNCH O9      2
  25     1 1     7 2     0 0     0 0     0 0     0 0   -8.107800   -2.163400   12.893100     1XA   0 -0.50950 -0.50950 UNCH N2      3
  25     7 1     8 2     0 0     0 0     0 0     0 0   -7.994400   -4.416500   13.606800     1XA   0 -0.56530 -0.56530 UNCH N4      4
  24     9 3     0 0     0 0     0 0     0 0     0 0   -5.603300   -3.770700   11.120800     1XA   0 -0.55710 -0.55710 UNCH N7      5
  25    10 2    12 1     0 0     0 0     0 0     0 0   -9.430900   -6.000800   15.536000     1XA   0 -0.85000 -0.85000 UNCH N11     6
   2     3 2     4 1     9 1     0 0     0 0     0 0   -7.545200   -3.371400   12.803300     1XA   0  0.53500  0.53500 UNCH C3      7
   2     1 1     4 2    10 1     0 0     0 0     0 0   -8.975100   -3.946400   14.358800     1XA   0  0.29310  0.29310 UNCH C5      8
   1     5 3     7 1     0 0     0 0     0 0     0 0   -6.472200   -3.585800   11.871400     1XA   0  0.53810  0.53810 UNCH C6      9
   2     2 1     6 2     8 1     0 0     0 0     0 0   -9.687100   -4.751700   15.322300     1XA   0  0.68500  0.68500 UNCH C8     10
   3     2 1    13 1    14 1    15 1     0 0     0 0  -11.392400   -4.836900   16.958599     1XA   0  0.28000  0.28000 UNCH C10    11
  43     6 1     0 0     0 0     0 0     0 0     0 0   -8.659500   -6.279900   14.911500     1XA   0  0.40000  0.40000 UNCH H11    12
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.132800   -4.173100   17.413799     1XA   0  0.00000  0.00000 UNCH H101   13
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.921700   -5.664400   16.476101     1XA   0  0.00000  0.00000 UNCH H102   14
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.726000   -5.201800   17.746300     1XA   0  0.00000  0.00000 UNCH H103   15
   23    [COJFIQ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    13 1     6 2     2 1     0 0     0 0     0 0   -8.808100   -5.574800   13.642900     1XA   0 -0.17900 -0.17900 COJF N1      1
   2     1 1    23 1     3 2     0 0     0 0     0 0   -7.626300   -6.094000   14.012800     1XA   0  0.52100  0.52100 COJF C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -6.709000   -5.467600   14.780900     1XA   0 -0.57900 -0.57900 COJF N3      3
   2     3 1    10 1     5 2     0 0     0 0     0 0   -7.123800   -4.214000   15.131700     1XA   0  0.61900  0.61900 COJF C4      4
   2     4 2     8 1     6 1     0 0     0 0     0 0   -8.332600   -3.624500   14.777400     1XA   0  0.30900  0.30900 COJF C5      5
   2     1 2     5 1     7 1     0 0     0 0     0 0   -9.255800   -4.347700   13.991300     1XA   0  0.50200  0.50200 COJF C6      6
  25     6 1    12 1    11 1     0 0     0 0     0 0  -10.484400   -3.958000   13.472600     1XA   0 -0.83820 -0.83820 COJF N6      7
  25     5 1    14 1     9 2     0 0     0 0     0 0   -8.299600   -2.364100   15.368700     1XA   0 -0.70000 -0.70000 COJF N7      8
   2     8 2    15 1    10 1     0 0     0 0     0 0   -7.143500   -2.188700   16.033100     1XA   0  0.65000  0.65000 COJF C8      9
  25     4 1     9 1    16 1     0 0     0 0     0 0   -6.438200   -3.312400   15.886700     1XA   0 -0.70000 -0.70000 COJF N9     10
   3     7 1    19 1    18 1    17 1     0 0     0 0  -11.639700   -4.721100   13.979500     1XA   0  0.36910  0.36910 COJF C10    11
   3     7 1    22 1    21 1    20 1     0 0     0 0  -10.754200   -2.522600   13.328200     1XA   0  0.36910  0.36910 COJF C11    12
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.406500   -6.114100   13.015300     1XA   0  0.45700  0.45700 COJF H1     13
  43     8 1     0 0     0 0     0 0     0 0     0 0   -9.029100   -1.652700   15.337500     1XA   0  0.45000  0.45000 COJF H7     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.845300   -1.302700   16.585699     1XA   0  0.15000  0.15000 COJF H8     15
  43    10 1     0 0     0 0     0 0     0 0     0 0   -5.513800   -3.480800   16.281099     1XA   0  0.45000  0.45000 COJF H9     16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.810500   -4.505700   15.040300     1XA   0  0.00000  0.00000 COJF H10    17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.544300   -4.454800   13.422100     1XA   0  0.00000  0.00000 COJF H11    18
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.491500   -5.799400   13.858000     1XA   0  0.00000  0.00000 COJF H12    19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.906400   -2.006700   12.864200     1XA   0  0.00000  0.00000 COJF H13    20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.620100   -2.369500   12.674900     1XA   0  0.00000  0.00000 COJF H14    21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.974200   -2.061400   14.296800     1XA   0  0.00000  0.00000 COJF H15    22
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.386500   -7.093200   13.653800     1XA   0  0.15000  0.15000 COJF H2     23
   25    [COKDEL,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 1     4 1     0 0     0 0     0 0   -9.414200   -2.574900   12.872700     1XA   0  0.35850  0.35850 COKD S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -8.040200   -2.579900   12.271500     1XA   0 -0.50000 -0.50000 COKD O1      2
  16     1 1     5 1     0 0     0 0     0 0     0 0   -9.431500   -3.697200   14.028600     1XA   0 -0.33200 -0.33200 COKD O2      3
   3     1 1    14 1    15 1    16 1     0 0     0 0  -10.488600   -3.543000   11.784700     1XA   0  0.19350  0.19350 COKD C1      4
   3     3 1     6 1     8 1    12 1     0 0     0 0   -8.556900   -3.455800   15.137700     1XA   0  0.48000  0.48000 COKD C2      5
   1     5 1     7 3     0 0     0 0     0 0     0 0   -9.330200   -2.780300   16.204599     1XA   0 -0.20000 -0.20000 COKD C3      6
   1     6 3    13 1     0 0     0 0     0 0     0 0   -9.959600   -2.222600   17.062599     1XA   0 -0.17700 -0.17700 COKD C4      7
   3     5 1     9 1    10 1    11 1     0 0     0 0   -7.947900   -4.817000   15.604500     1XA   0  0.00000  0.00000 COKD C5      8
   3     8 1    17 1    18 1    19 1     0 0     0 0   -7.146100   -5.435500   14.437900     1XA   0  0.00000  0.00000 COKD C6      9
   3     8 1    20 1    21 1    22 1     0 0     0 0   -6.982900   -4.607500   16.788099     1XA   0  0.00000  0.00000 COKD C7     10
   3     8 1    23 1    24 1    25 1     0 0     0 0   -9.038900   -5.826600   16.014799     1XA   0  0.00000  0.00000 COKD C8     11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.723700   -2.799600   14.846900     1XA   0  0.00000  0.00000 COKD H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.517900   -1.728400   17.824100     1XA   0  0.17700  0.17700 COKD H4     13
  41     4 1     0 0     0 0     0 0     0 0     0 0  -11.466200   -3.665000   12.257100     1XA   0  0.00000  0.00000 COKD H11    14
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.605100   -3.006100   10.840500     1XA   0  0.00000  0.00000 COKD H12    15
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.039400   -4.521100   11.595600     1XA   0  0.00000  0.00000 COKD H13    16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.661900   -6.370600   14.742100     1XA   0  0.00000  0.00000 COKD H61    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.789400   -5.664800   13.581300     1XA   0  0.00000  0.00000 COKD H62    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.361000   -4.752500   14.094300     1XA   0  0.00000  0.00000 COKD H63    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.504600   -4.242200   17.678900     1XA   0  0.00000  0.00000 COKD H71    20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.489000   -5.546000   17.064899     1XA   0  0.00000  0.00000 COKD H72    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.200100   -3.883600   16.535101     1XA   0  0.00000  0.00000 COKD H73    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.736800   -6.021700   15.193300     1XA   0  0.00000  0.00000 COKD H81    23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.595300   -6.787000   16.302601     1XA   0  0.00000  0.00000 COKD H82    24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.619700   -5.468900   16.871401     1XA   0  0.00000  0.00000 COKD H83    25
   27    [COKROJ,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.775600   -6.957600   14.097100     1XA   0  0.15000  0.15000 CHGB H1      1
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.056400   -7.576300   10.765700     1XA   0  0.00000  0.00000 CHGB H2      2
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.539700   -8.951700   11.761300     1XA   0  0.00000  0.00000 CHGB H3      3
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.244800   -8.472800   11.726000     1XA   0  0.00000  0.00000 CHGB H4      4
  41    19 1     0 0     0 0     0 0     0 0     0 0   -6.832200   -3.773000   15.016600     1XA   0  0.15000  0.15000 CHGB H5      5
  41    20 1     0 0     0 0     0 0     0 0     0 0   -6.131800   -1.876000   13.594400     1XA   0  0.15000  0.15000 CHGB H6      6
  41    22 1     0 0     0 0     0 0     0 0     0 0   -9.904600    0.067400   14.341800     1XA   0  0.15000  0.15000 CHGB H7      7
  41    23 1     0 0     0 0     0 0     0 0     0 0  -10.593200   -1.836800   15.765500     1XA   0  0.15000  0.15000 CHGB H8      8
  43    24 1     0 0     0 0     0 0     0 0     0 0   -6.564400    0.420800   12.983200     1XA   0  0.40000  0.40000 CHGB H9      9
  43    24 1     0 0     0 0     0 0     0 0     0 0   -8.035700    1.190700   13.287600     1XA   0  0.40000  0.40000 CHGB H10    10
  16    15 1    12 1     0 0     0 0     0 0     0 0   -8.734300   -6.650900   12.939100     1XA   0 -0.01910 -0.01910 CHGB O1     11
  25    11 1    13 2     0 0     0 0     0 0     0 0   -8.670900   -5.827600   14.045800     1XA   0 -0.40970 -0.40970 CHGB N1     12
   2    12 2    17 1    14 1     0 0     0 0     0 0   -9.880300   -5.871100   14.616900     1XA   0 -0.01720 -0.01720 CHGB C1     13
   2     1 1    13 1    15 2     0 0     0 0     0 0  -10.744100   -6.722400   13.885300     1XA   0 -0.15000 -0.15000 CHGB C2     14
   2    11 1    14 2    16 1     0 0     0 0     0 0   -9.978600   -7.186000   12.846400     1XA   0 -0.04000 -0.04000 CHGB C3     15
   3     2 1     3 1     4 1    15 1     0 0     0 0  -10.218000   -8.094200   11.716100     1XA   0  0.18000  0.18000 CHGB C4     16
 201    13 1    27 1     0 0     0 0     0 0     0 0  -10.272600   -5.193900   15.747900     1XA   0 -0.23410 -0.23410 CHGB N2     17
   2    27 1    23 1    19 2     0 0     0 0     0 0   -8.745600   -2.905400   15.481800     1XA   0 -0.00900 -0.00900 CHGB C5     18
   2     5 1    18 2    20 1     0 0     0 0     0 0   -7.487600   -2.916600   14.883100     1XA   0 -0.15000 -0.15000 CHGB C6     19
   2     6 1    19 1    21 2     0 0     0 0     0 0   -7.097300   -1.835900   14.088100     1XA   0 -0.15000 -0.15000 CHGB C7     20
   2    20 2    24 1    22 1     0 0     0 0     0 0   -7.931000   -0.721600   13.938300     1XA   0  0.10000  0.10000 CHGB C8     21
   2     7 1    21 1    23 2     0 0     0 0     0 0   -9.211200   -0.751300   14.503800     1XA   0 -0.15000 -0.15000 CHGB C9     22
   2     8 1    18 1    22 2     0 0     0 0     0 0   -9.613800   -1.828800   15.296900     1XA   0 -0.15000 -0.15000 CHGB C10    23
  25     9 1    10 1    21 1     0 0     0 0     0 0   -7.570500    0.317800   13.063800     1XA   0 -0.90000 -0.90000 CHGB N3     24
  15    27 2     0 0     0 0     0 0     0 0     0 0   -9.907700   -3.536600   17.651400     1XA   0 -0.65000 -0.65000 CHGB O2     25
  15    27 2     0 0     0 0     0 0     0 0     0 0   -7.990100   -4.883000   16.966499     1XA   0 -0.65000 -0.65000 CHGB O3     26
  49    17 1    18 1    25 2    26 2     0 0     0 0   -9.258200   -4.273800   16.561501     1XA   0  0.84910  0.84910 CHGB S1     27
   44    [COLZUY,44,44,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     9 1     7 1     4 1     0 0     0 0     0 0  -10.144300   -5.921500   13.972300     1XA   0  0.05510  0.05510 COLZ P1      1
   3    20 1    19 1     8 1     3 1     0 0     0 0   -7.470800   -6.306600   15.589100     1XA   0  0.00000  0.00000 COLZ C1      2
   3     2 1    22 1    21 1     4 1     0 0     0 0   -7.460700   -6.372000   14.056200     1XA   0  0.27000  0.27000 COLZ C2      3
  26     1 1     3 1     5 1     0 0     0 0     0 0   -8.569400   -5.635900   13.468700     1XA   0 -0.65100 -0.65100 COLZ N1      4
   3     4 1    24 1    23 1     6 1     0 0     0 0   -8.297100   -4.947100   12.209900     1XA   0  0.27000  0.27000 COLZ C3      5
   3     5 1    26 1    25 1    10 1     0 0     0 0   -7.366400   -3.697900   12.290700     1XA   0  0.27000  0.27000 COLZ C4      6
  26     1 1    11 1     8 1     0 0     0 0     0 0   -9.992700   -5.993200   15.657200     1XA   0 -0.65100 -0.65100 COLZ N2      7
   3     2 1     7 1    28 1    27 1     0 0     0 0   -8.821800   -6.683200   16.208500     1XA   0  0.27000  0.27000 COLZ C5      8
   3     1 1    31 1    30 1    29 1     0 0     0 0  -10.375000   -7.683400   13.536300     1XA   0  0.16690  0.16690 COLZ C6      9
  26     6 1    13 1    12 1     0 0     0 0     0 0   -7.775700   -2.499800   13.052700     1XA   0 -0.65100 -0.65100 COLZ N2B    10
   3     7 1    33 1    32 1    14 1     0 0     0 0  -10.402000   -4.795200   16.419100     1XA   0  0.27000  0.27000 COLZ C4B    11
  53    10 1    16 1    15 1     0 0     0 0     0 0   -7.624100   -2.571500   14.737600     1XA   0  0.05510  0.05510 COLZ P1B    12
   3    10 1    35 1    34 1    17 1     0 0     0 0   -8.946500   -1.809800   12.501400     1XA   0  0.27000  0.27000 COLZ C5B    13
   3    11 1    37 1    36 1    15 1     0 0     0 0   -9.471300   -3.545900   16.500000     1XA   0  0.27000  0.27000 COLZ C3B    14
  26    12 1    14 1    18 1     0 0     0 0     0 0   -9.199000   -2.857100   15.241200     1XA   0 -0.65100 -0.65100 COLZ N1B    15
   3    12 1    40 1    39 1    38 1     0 0     0 0   -7.393400   -0.809700   15.173600     1XA   0  0.16690  0.16690 COLZ C6B    16
   3    13 1    42 1    41 1    18 1     0 0     0 0  -10.297600   -2.186400   13.120800     1XA   0  0.00000  0.00000 COLZ C1B    17
   3    15 1    17 1    44 1    43 1     0 0     0 0  -10.307600   -2.121000   14.653700     1XA   0  0.27000  0.27000 COLZ C2B    18
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.703300   -6.989000   15.974800     1XA   0  0.00000  0.00000 COLZ H1     19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.174300   -5.308200   15.919900     1XA   0  0.00000  0.00000 COLZ H2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.493900   -5.979600   13.720200     1XA   0  0.00000  0.00000 COLZ H3     21
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.481100   -7.418700   13.727700     1XA   0  0.00000  0.00000 COLZ H4     22
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.841200   -5.663500   11.512400     1XA   0  0.00000  0.00000 COLZ H5     23
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.224900   -4.637900   11.711600     1XA   0  0.00000  0.00000 COLZ H6     24
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.372300   -4.017300   12.632800     1XA   0  0.00000  0.00000 COLZ H7     25
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.184900   -3.375800   11.255300     1XA   0  0.00000  0.00000 COLZ H8     26
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.965500   -7.764700   16.083200     1XA   0  0.00000  0.00000 COLZ H9     27
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.766000   -6.543700   17.296000     1XA   0  0.00000  0.00000 COLZ H10    28
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.604800   -8.347600   13.936200     1XA   0  0.00000  0.00000 COLZ H11    29
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.341600   -8.037500   13.908500     1XA   0  0.00000  0.00000 COLZ H12    30
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.380600   -7.802300   12.448000     1XA   0  0.00000  0.00000 COLZ H13    31
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.396100   -4.475700   16.077000     1XA   0  0.00000  0.00000 COLZ H14    32
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.583400   -5.117300   17.454500     1XA   0  0.00000  0.00000 COLZ H15    33
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.802900   -0.728300   12.626700     1XA   0  0.00000  0.00000 COLZ H16    34
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.002400   -1.949300   11.413900     1XA   0  0.00000  0.00000 COLZ H17    35
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.927200   -2.829500   17.197399     1XA   0  0.00000  0.00000 COLZ H18    36
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.543500   -3.855100   16.998301     1XA   0  0.00000  0.00000 COLZ H19    37
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.163500   -0.145400   14.773700     1XA   0  0.00000  0.00000 COLZ H20    38
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.387800   -0.690800   16.261801     1XA   0  0.00000  0.00000 COLZ H21    39
  41    16 1     0 0     0 0     0 0     0 0     0 0   -6.426800   -0.455500   14.801400     1XA   0  0.00000  0.00000 COLZ H22    40
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.065000   -1.504000   12.735100     1XA   0  0.00000  0.00000 COLZ H23    41
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.594000   -3.184800   12.790000     1XA   0  0.00000  0.00000 COLZ H24    42
  41    18 1     0 0     0 0     0 0     0 0     0 0  -11.274500   -2.513400   14.989700     1XA   0  0.00000  0.00000 COLZ H25    43
  41    18 1     0 0     0 0     0 0     0 0     0 0  -10.287300   -1.074300   14.982100     1XA   0  0.00000  0.00000 COLZ H26    44
   23    [COMDIR,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     7 1     0 0     0 0     0 0     0 0     0 0   -6.040900   -6.121900   12.289200     1XA   0 -0.11000 -0.11000 UNCH BR1     1
  58    10 1     0 0     0 0     0 0     0 0     0 0   -8.656900   -1.838700   15.522800     1XA   0 -0.23000 -0.23000 UNCH BR2     2
  15     5 2     0 0     0 0     0 0     0 0     0 0   -9.509100   -2.385000   12.442800     1XA   0 -0.57000 -0.57000 UNCH O1      3
  15     8 2     0 0     0 0     0 0     0 0     0 0   -7.524800   -6.701200   14.902800     1XA   0 -0.57000 -0.57000 UNCH O2      4
   2     3 2     6 1    10 1     0 0     0 0     0 0   -8.964600   -3.232100   13.150300     1XA   0  0.49460  0.49460 UNCH C1      5
   2     5 1     7 2    16 1     0 0     0 0     0 0   -7.889800   -4.040700   12.551000     1XA   0 -0.13560 -0.13560 UNCH C2      6
   2     1 1     6 2     8 1     0 0     0 0     0 0   -7.378800   -5.124500   13.139400     1XA   0  0.12440  0.12440 UNCH C3      7
   2     4 2     7 1     9 1     0 0     0 0     0 0   -7.868400   -5.603100   14.463200     1XA   0  0.49460  0.49460 UNCH C4      8
   3     8 1    10 1    14 1    19 1     0 0     0 0   -8.766400   -4.713500   15.290000     1XA   0  0.06100  0.06100 UNCH C5      9
   3     2 1     5 1     9 1    11 1     0 0     0 0   -9.328300   -3.448100   14.604100     1XA   0  0.29100  0.29100 UNCH C6     10
   3    10 1    12 1    15 1    17 1     0 0     0 0  -10.858500   -3.579200   14.819200     1XA   0  0.13820  0.13820 UNCH C7     11
   2    11 1    13 2    20 1     0 0     0 0     0 0  -11.351600   -4.733900   13.967600     1XA   0 -0.28820 -0.28820 UNCH C8     12
   2    12 2    14 1    21 1     0 0     0 0     0 0  -10.854200   -5.858600   14.501500     1XA   0 -0.28820 -0.28820 UNCH C9     13
   3     9 1    13 1    15 1    18 1     0 0     0 0  -10.057000   -5.461000   15.724800     1XA   0  0.13820  0.13820 UNCH C10    14
   3    11 1    14 1    22 1    23 1     0 0     0 0  -10.926600   -4.285100   16.182800     1XA   0  0.00000  0.00000 UNCH C11    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.558300   -3.710300   11.571700     1XA   0  0.15000  0.15000 UNCH H2     16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.458600   -2.670700   14.743900     1XA   0  0.00000  0.00000 UNCH H7     17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.929000   -6.253900   16.463301     1XA   0  0.00000  0.00000 UNCH H10    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.192300   -4.455500   16.190300     1XA   0  0.00000  0.00000 UNCH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.954800   -4.646700   13.074600     1XA   0  0.15000  0.15000 UNCH H8     20
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.981200   -6.866700   14.131800     1XA   0  0.15000  0.15000 UNCH H9     21
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.944400   -4.579600   16.471399     1XA   0  0.00000  0.00000 UNCH H11    22
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.484500   -3.714400   17.005899     1XA   0  0.00000  0.00000 UNCH H11_   23
   17    [COMKAQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     3 1     8 1     0 0     0 0     0 0  -10.331900   -4.690600   13.636900     1XA   0  0.66700  0.66700 UNCH C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.378200   -5.167000   14.050400     1XA   0 -0.57000 -0.57000 UNCH O1      2
  16     1 1     4 1     0 0     0 0     0 0     0 0  -10.248600   -3.443000   13.083700     1XA   0 -0.43000 -0.43000 UNCH O2      3
   3     3 1     5 1    11 1    12 1     0 0     0 0   -8.934600   -3.219600   12.542700     1XA   0  0.28000  0.28000 UNCH C2      4
   3     4 1     6 1     8 1    13 1     0 0     0 0   -7.973400   -4.238700   13.130200     1XA   0  0.00000  0.00000 UNCH C3      5
   3     5 1     7 1    14 1    15 1     0 0     0 0   -7.523900   -4.032300   14.596000     1XA   0  0.00000  0.00000 UNCH C4      6
   3     6 1     8 1     9 1    16 1     0 0     0 0   -8.095400   -5.431600   14.919200     1XA   0  0.18100  0.18100 UNCH C5      7
   3     1 1     5 1     7 1    17 1     0 0     0 0   -8.931700   -5.330800   13.626800     1XA   0  0.05300  0.05300 UNCH C6      8
   1     7 1    10 3     0 0     0 0     0 0     0 0   -8.810500   -5.542200   16.169701     1XA   0  0.37610  0.37610 UNCH C7      9
  24     9 3     0 0     0 0     0 0     0 0     0 0   -9.351600   -5.626100   17.191700     1XA   0 -0.55710 -0.55710 UNCH N1     10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.003500   -3.323000   11.454500     1XA   0  0.00000  0.00000 UNCH H1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.626700   -2.194700   12.771600     1XA   0  0.00000  0.00000 UNCH H2     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.177500   -4.582600   12.461900     1XA   0  0.00000  0.00000 UNCH H3     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.443200   -3.932100   14.736700     1XA   0  0.00000  0.00000 UNCH H4     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.018500   -3.197300   15.107400     1XA   0  0.00000  0.00000 UNCH H5     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.323200   -6.209100   14.829200     1XA   0  0.00000  0.00000 UNCH H6     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.917000   -6.246100   13.022900     1XA   0  0.00000  0.00000 UNCH H7     17
   18    [COMWOQ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    12 1     8 1     2 1     0 0     0 0     0 0  -10.034600   -5.792500   13.851500     1XA   0  0.03320  0.03320 COMW N1      1
   2     1 1    13 1     3 2     0 0     0 0     0 0  -10.888800   -5.104800   14.672500     1XA   0 -0.30160 -0.30160 COMW C2      2
   2     2 2    10 1     9 1     0 0     0 0     0 0  -10.271000   -3.926300   15.050800     1XA   0 -0.08600 -0.08600 COMW C3      3
   2    14 1     9 1     5 2     0 0     0 0     0 0   -7.903700   -3.003600   14.416300     1XA   0 -0.15000 -0.15000 COMW C4      4
   2     4 2    15 1     6 1     0 0     0 0     0 0   -6.754800   -3.302400   13.675200     1XA   0 -0.15000 -0.15000 COMW C5      5
   2     5 1    16 1     7 2     0 0     0 0     0 0   -6.669100   -4.485700   12.946500     1XA   0 -0.15000 -0.15000 COMW C6      6
   2     6 2    17 1     8 1     0 0     0 0     0 0   -7.724200   -5.402500   12.936000     1XA   0 -0.15000 -0.15000 COMW C7      7
   2     1 1     7 1     9 2     0 0     0 0     0 0   -8.866100   -5.087700   13.682900     1XA   0 -0.15160 -0.15160 COMW C8      8
   2     3 1     4 1     8 2     0 0     0 0     0 0   -8.984400   -3.910500   14.424200     1XA   0  0.00000  0.00000 COMW C9      9
   2     3 1    18 1    11 2     0 0     0 0     0 0  -10.862900   -2.928100   15.922400     1XA   0  0.59600  0.59600 COMW C10    10
  15    10 2     0 0     0 0     0 0     0 0     0 0  -10.312000   -1.883400   16.256201     1XA   0 -0.57000 -0.57000 COMW O11    11
  43     1 1     0 0     0 0     0 0     0 0     0 0  -10.226300   -6.689300   13.425900     1XA   0  0.27000  0.27000 COMW H12    12
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.860700   -5.513800   14.915500     1XA   0  0.15000  0.15000 COMW H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.961400   -2.077000   14.982300     1XA   0  0.15000  0.15000 COMW H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.923900   -2.601300   13.671300     1XA   0  0.15000  0.15000 COMW H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.767800   -4.700100   12.376700     1XA   0  0.15000  0.15000 COMW H16    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.652700   -6.323300   12.366500     1XA   0  0.15000  0.15000 COMW H17    17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.877200   -3.164700   16.286301     1XA   0  0.06000  0.06000 COMW H18    18
   27    [COMWUW,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    14 1     9 1     3 1     0 0     0 0     0 0   -7.833100   -2.382500   13.340400     1XA   0  0.03320  0.03320 COMW N1      1
  26    13 1    12 1    11 1     0 0     0 0     0 0   -9.017800   -5.003500   16.835501     1XA   0 -0.81000 -0.81000 COMW N11     2
   2     1 1    15 1     4 2     0 0     0 0     0 0   -8.289100   -2.328200   14.629600     1XA   0 -0.30160 -0.30160 COMW C2      3
   2     3 2    11 1    10 1     0 0     0 0     0 0   -8.978500   -3.497500   14.899300     1XA   0 -0.18100 -0.18100 COMW C3      4
   2    16 1    10 1     6 2     0 0     0 0     0 0   -9.439100   -5.551200   13.341400     1XA   0 -0.15000 -0.15000 COMW C4      5
   2     5 2    17 1     7 1     0 0     0 0     0 0   -9.216300   -6.043600   12.050500     1XA   0 -0.15000 -0.15000 COMW C5      6
   2     6 1    18 1     8 2     0 0     0 0     0 0   -8.500400   -5.294500   11.120000     1XA   0 -0.15000 -0.15000 COMW C6      7
   2     7 2    19 1     9 1     0 0     0 0     0 0   -7.985200   -4.037500   11.450700     1XA   0 -0.15000 -0.15000 COMW C7      8
   2     1 1     8 1    10 2     0 0     0 0     0 0   -8.217500   -3.561300   12.746900     1XA   0 -0.15160 -0.15160 COMW C8      9
   2     4 1     5 1     9 2     0 0     0 0     0 0   -8.933800   -4.284700   13.700800     1XA   0  0.00000  0.00000 COMW C9     10
   3     2 1     4 1    21 1    20 1     0 0     0 0   -9.664000   -3.850700   16.185600     1XA   0  0.45100  0.45100 COMW C10    11
   3     2 1    27 1    26 1    25 1     0 0     0 0   -9.852700   -5.484200   17.936701     1XA   0  0.27000  0.27000 COMW C12    12
   3     2 1    24 1    23 1    22 1     0 0     0 0   -7.682500   -4.667600   17.334600     1XA   0  0.27000  0.27000 COMW C13    13
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.294900   -1.661600   12.881200     1XA   0  0.27000  0.27000 COMW H14    14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.086200   -1.465200   15.249100     1XA   0  0.15000  0.15000 COMW H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.988100   -6.144400   14.066900     1XA   0  0.15000  0.15000 COMW H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.603400   -7.021600   11.776800     1XA   0  0.15000  0.15000 COMW H17    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.335900   -5.694100   10.122100     1XA   0  0.15000  0.15000 COMW H18    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.424900   -3.458200   10.724600     1XA   0  0.15000  0.15000 COMW H19    19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.706000   -4.096200   15.940200     1XA   0  0.00000  0.00000 COMW H20    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.693600   -2.982700   16.857401     1XA   0  0.00000  0.00000 COMW H21    21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.003100   -4.402600   16.518000     1XA   0  0.00000  0.00000 COMW H22    22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.231200   -5.534300   17.831600     1XA   0  0.00000  0.00000 COMW H23    23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.705200   -3.838100   18.050800     1XA   0  0.00000  0.00000 COMW H24    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.404300   -6.368400   18.403601     1XA   0  0.00000  0.00000 COMW H25    25
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.837100   -5.794000   17.568199     1XA   0  0.00000  0.00000 COMW H26    26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.997700   -4.721400   18.710400     1XA   0  0.00000  0.00000 COMW H27    27
   36    [CONBAI,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     3 1    11 1     0 0     0 0     0 0   -9.126300   -5.542700   13.481600     1XA   0 -0.58510 -0.58510 UNCH N1      1
   3     1 1    23 1    24 1    25 1     0 0     0 0   -9.304800   -5.189000   12.077900     1XA   0  0.30010  0.30010 UNCH C1      2
   2     1 1     4 2     5 1     0 0     0 0     0 0  -10.275800   -5.898400   14.177800     1XA   0  0.69000  0.69000 UNCH C2      3
  15     3 2     0 0     0 0     0 0     0 0     0 0  -11.385200   -5.790500   13.654400     1XA   0 -0.57000 -0.57000 UNCH O2      4
  25     3 1     6 1     7 1     0 0     0 0     0 0  -10.107400   -6.379700   15.474000     1XA   0 -0.42010 -0.42010 UNCH N3      5
   3     5 1    26 1    27 1    28 1     0 0     0 0  -11.309300   -6.793500   16.181700     1XA   0  0.30010  0.30010 UNCH C3      6
   2     5 1     8 2     9 1     0 0     0 0     0 0   -8.894900   -6.597800   16.147699     1XA   0  0.57700  0.57700 UNCH C4      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -8.859600   -7.219900   17.218500     1XA   0 -0.57000 -0.57000 UNCH O4      8
   3     7 1    10 1    11 1    20 1     0 0     0 0   -7.622500   -6.046900   15.469800     1XA   0  0.35100  0.35100 UNCH C5      9
  56     9 1     0 0     0 0     0 0     0 0     0 0   -6.584100   -6.884400   15.750900     1XA   0 -0.29800 -0.29800 UNCH F5     10
   3     1 1     9 1    22 1    29 1     0 0     0 0   -7.744100   -5.751600   13.964200     1XA   0  0.22500  0.22500 UNCH C6     11
  25    13 1    14 1    22 1     0 0     0 0     0 0   -7.213100   -3.258200   13.498500     1XA   0 -0.58510 -0.58510 UNCH N1_    12
   3    12 1    30 1    31 1    32 1     0 0     0 0   -6.401200   -2.913500   12.339300     1XA   0  0.30010  0.30010 UNCH C1_    13
   2    12 1    15 2    16 1     0 0     0 0     0 0   -8.140700   -2.322900   13.935400     1XA   0  0.69000  0.69000 UNCH C2_    14
  15    14 2     0 0     0 0     0 0     0 0     0 0   -8.319500   -1.270500   13.321900     1XA   0 -0.57000 -0.57000 UNCH O2_    15
  25    14 1    17 1    18 1     0 0     0 0     0 0   -8.848600   -2.636200   15.093100     1XA   0 -0.42010 -0.42010 UNCH N3_    16
   3    16 1    33 1    34 1    35 1     0 0     0 0   -9.928100   -1.734000   15.459700     1XA   0  0.30010  0.30010 UNCH C3_    17
   2    16 1    19 2    20 1     0 0     0 0     0 0   -8.503100   -3.611900   16.037800     1XA   0  0.57700  0.57700 UNCH C4_    18
  15    18 2     0 0     0 0     0 0     0 0     0 0   -9.133900   -3.732800   17.097000     1XA   0 -0.57000 -0.57000 UNCH O4_    19
   3     9 1    18 1    21 1    22 1     0 0     0 0   -7.305200   -4.529000   15.687700     1XA   0  0.35100  0.35100 UNCH C5_    20
  56    20 1     0 0     0 0     0 0     0 0     0 0   -6.302900   -4.266100   16.568001     1XA   0 -0.29800 -0.29800 UNCH F5_    21
   3    11 1    12 1    20 1    36 1     0 0     0 0   -6.869300   -4.496100   14.219300     1XA   0  0.22500  0.22500 UNCH C6_    22
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.892500   -4.268300   12.015100     1XA   0  0.00000  0.00000 UNCH H11    23
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.844500   -5.992900   11.567200     1XA   0  0.00000  0.00000 UNCH H12    24
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.338800   -5.044500   11.588300     1XA   0  0.00000  0.00000 UNCH H13    25
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.445000   -7.868600   16.026600     1XA   0  0.00000  0.00000 UNCH H31    26
  41     6 1     0 0     0 0     0 0     0 0     0 0  -12.196700   -6.267200   15.818800     1XA   0  0.00000  0.00000 UNCH H32    27
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.211900   -6.600500   17.254801     1XA   0  0.00000  0.00000 UNCH H33    28
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.241800   -6.503300   13.342200     1XA   0  0.00000  0.00000 UNCH H6     29
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.596500   -2.248000   12.664700     1XA   0  0.00000  0.00000 UNCH H14    30
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.007100   -2.403600   11.584500     1XA   0  0.00000  0.00000 UNCH H15    31
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.977300   -3.819900   11.897800     1XA   0  0.00000  0.00000 UNCH H16    32
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.372800   -1.265200   14.576900     1XA   0  0.00000  0.00000 UNCH H34    33
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.520300   -0.955100   16.111900     1XA   0  0.00000  0.00000 UNCH H35    34
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.715500   -2.270500   15.997900     1XA   0  0.00000  0.00000 UNCH H36    35
  41    22 1     0 0     0 0     0 0     0 0     0 0   -5.795500   -4.714200   14.121800     1XA   0  0.00000  0.00000 UNCH H6_    36
   10    [CONFAM,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     0 0     0 0     0 0     0 0     0 0   -7.628300   -2.762600   15.525700     1XA   0 -0.38000 -0.38000 CONF S1      1
   2     1 2     5 1     4 1     0 0     0 0     0 0   -8.331900   -4.138700   14.937600     1XA   0  0.59000  0.59000 CONF C1      2
   3     8 1     7 1     6 1     4 1     0 0     0 0   -9.647500   -3.033800   13.209300     1XA   0  0.28000  0.28000 CONF C2      3
  16     2 1     3 1     0 0     0 0     0 0     0 0   -9.214800   -4.210300   13.916800     1XA   0 -0.43000 -0.43000 CONF O1      4
  25     2 1    10 1     9 1     0 0     0 0     0 0   -8.077900   -5.366600   15.444800     1XA   0 -0.80000 -0.80000 CONF N1      5
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.800100   -2.548500   12.716400     1XA   0  0.00000  0.00000 CONF H1      6
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.167600   -2.348700   13.885000     1XA   0  0.00000  0.00000 CONF H2      7
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.353500   -3.354400   12.437900     1XA   0  0.00000  0.00000 CONF H3      8
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.533100   -6.177500   15.050700     1XA   0  0.37000  0.37000 CONF H4      9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.434900   -5.477800   16.216200     1XA   0  0.37000  0.37000 CONF H5     10
   27    [CONLIA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  32     3 1     5 1     6 1     7 1     0 0     0 0   -9.664300   -3.786800   15.299800     1XA   0 -1.01200 -1.01200 CONL N1      1
  32     4 1     5 1     8 1     9 1     0 0     0 0   -8.457000   -4.967900   13.552400     1XA   0 -1.01200 -1.01200 CONL N2      2
   3     1 1     4 1    10 1    11 1     0 0     0 0  -10.637000   -4.700500   14.553700     1XA   0  0.50300  0.50300 CONL C1      3
   3     2 1     3 1    12 1    13 1     0 0     0 0   -9.739400   -5.737600   13.894300     1XA   0  0.50300  0.50300 CONL C2      4
   3     1 1     2 1    14 1    15 1     0 0     0 0   -8.403900   -3.778300   14.479200     1XA   0  1.00600  1.00600 CONL C3      5
   3     1 1    16 1    17 1    18 1     0 0     0 0   -9.390500   -4.314500   16.709700     1XA   0  0.50300  0.50300 CONL C5      6
   3     1 1    19 1    20 1    21 1     0 0     0 0  -10.242700   -2.380000   15.433300     1XA   0  0.50300  0.50300 CONL C6      7
   3     2 1    22 1    23 1    24 1     0 0     0 0   -8.489600   -4.502800   12.093300     1XA   0  0.50300  0.50300 CONL C7      8
   3     2 1    25 1    26 1    27 1     0 0     0 0   -7.230500   -5.858700   13.730400     1XA   0  0.50300  0.50300 CONL C8      9
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.150700   -4.097100   13.797000     1XA   0  0.00000  0.00000 CONL H1     10
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.364500   -5.121700   15.253700     1XA   0  0.00000  0.00000 CONL H2     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.478100   -6.532200   14.601600     1XA   0  0.00000  0.00000 CONL H3     12
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.165500   -6.177300   12.987500     1XA   0  0.00000  0.00000 CONL H4     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.361100   -2.858400   13.884800     1XA   0  0.00000  0.00000 CONL H5     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.529200   -3.841600   15.136600     1XA   0  0.00000  0.00000 CONL H6     15
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.337700   -4.343100   17.256300     1XA   0  0.00000  0.00000 CONL H9     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.685200   -3.637100   17.200300     1XA   0  0.00000  0.00000 CONL H10    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.963800   -5.318100   16.631701     1XA   0  0.00000  0.00000 CONL H11    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.507300   -1.753800   15.946900     1XA   0  0.00000  0.00000 CONL H12    19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.170400   -2.444800   16.009199     1XA   0  0.00000  0.00000 CONL H13    20
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.443400   -1.988900   14.431300     1XA   0  0.00000  0.00000 CONL H14    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.376400   -3.878500   11.949800     1XA   0  0.00000  0.00000 CONL H15    22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.536200   -5.387100   11.451000     1XA   0  0.00000  0.00000 CONL H16    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.578500   -3.930700   11.894000     1XA   0  0.00000  0.00000 CONL H17    24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.185200   -6.180700   14.775000     1XA   0  0.00000  0.00000 CONL H18    25
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.341300   -5.276200   13.471800     1XA   0  0.00000  0.00000 CONL H19    26
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.335700   -6.723000   13.068200     1XA   0  0.00000  0.00000 CONL H20    27
   23    [CORDOC,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     4 1    12 2    13 2     0 0     0 0   -9.514600   -2.863600   12.636300     1XA   0  1.08960  1.08960 CORD S1      1
  57     4 1     0 0     0 0     0 0     0 0     0 0   -7.435500   -0.847700   13.073300     1XA   0 -0.29000 -0.29000 CORD CL1     2
   3     1 1    15 1    16 1    17 1     0 0     0 0   -9.376200   -2.150400   11.011100     1XA   0  0.10520  0.10520 CORD C1      3
   3     1 1     2 1     5 1    18 1     0 0     0 0   -7.967400   -2.508200   13.463100     1XA   0  0.45620  0.45620 CORD C2      4
   2     4 1     6 1    14 2     0 0     0 0     0 0   -8.127900   -2.672300   14.959800     1XA   0  0.42280  0.42280 CORD C3      5
   2     5 1     7 2    11 1     0 0     0 0     0 0   -8.439100   -4.017000   15.525000     1XA   0  0.08620  0.08620 CORD C4      6
   2     6 2     8 1    19 1     0 0     0 0     0 0   -7.983500   -5.203900   14.940500     1XA   0 -0.15000 -0.15000 CORD C5      7
   2     7 1     9 2    20 1     0 0     0 0     0 0   -8.296900   -6.434000   15.525800     1XA   0 -0.15000 -0.15000 CORD C6      8
   2     8 2    10 1    21 1     0 0     0 0     0 0   -9.052300   -6.483500   16.696699     1XA   0 -0.15000 -0.15000 CORD C7      9
   2     9 1    11 2    22 1     0 0     0 0     0 0   -9.494800   -5.303900   17.291000     1XA   0 -0.15000 -0.15000 CORD C8     10
   2     6 1    10 2    23 1     0 0     0 0     0 0   -9.186100   -4.073400   16.709999     1XA   0 -0.15000 -0.15000 CORD C9     11
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.573100   -4.301100   12.424700     1XA   0 -0.65000 -0.65000 CORD O1     12
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.605100   -2.186200   13.311500     1XA   0 -0.65000 -0.65000 CORD O2     13
  15     5 2     0 0     0 0     0 0     0 0     0 0   -7.979200   -1.751100   15.764900     1XA   0 -0.57000 -0.57000 CORD O3     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -9.420600   -1.062800   11.077700     1XA   0  0.00000  0.00000 CORD H11    15
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.221500   -2.507500   10.417800     1XA   0  0.00000  0.00000 CORD H12    16
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.442400   -2.484800   10.555200     1XA   0  0.00000  0.00000 CORD H13    17
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.197000   -3.176500   13.074000     1XA   0  0.00000  0.00000 CORD H21    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.384100   -5.211400   14.035900     1XA   0  0.15000  0.15000 CORD H51    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.952700   -7.357900   15.066400     1XA   0  0.15000  0.15000 CORD H61    20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.295800   -7.442900   17.147100     1XA   0  0.15000  0.15000 CORD H71    21
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.081100   -5.340200   18.205999     1XA   0  0.15000  0.15000 CORD H81    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.535900   -3.157400   17.184000     1XA   0  0.15000  0.15000 CORD H91    23
    8    [CORWUB10,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     0 0     0 0     0 0     0 0     0 0   -9.000500   -2.631000   13.299000     1XA   0 -0.75000 -0.75000 CORW S13     1
  51     3 1     0 0     0 0     0 0     0 0     0 0  -11.094800   -4.194800   14.741600     1XA   0 -0.75000 -0.75000 CORW S23     2
   2     1 2     2 1     4 1     0 0     0 0     0 0   -9.486500   -3.938200   14.256000     1XA   0  0.79600  0.79600 CORW C13     3
  25     3 1     7 1     5 1     0 0     0 0     0 0   -8.677300   -4.883300   14.719400     1XA   0 -0.72600 -0.72600 CORW N13     4
   2     4 1     8 1     6 2     0 0     0 0     0 0   -7.337400   -4.963300   14.508400     1XA   0  0.57000  0.57000 CORW C23     5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -6.653600   -5.873200   14.973400     1XA   0 -0.57000 -0.57000 CORW O13     6
  43     4 1     0 0     0 0     0 0     0 0     0 0   -9.055600   -5.627700   15.284400     1XA   0  0.37000  0.37000 CORW H13     7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.883500   -4.171400   13.897200     1XA   0  0.06000  0.06000 CORW H23     8
   18    [COSFAR,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     9 1    10 1     0 0     0 0     0 0     0 0   -7.678000   -6.131000   12.837600     1XA   0 -0.24250 -0.24250 UNCH S1      1
  15    10 2     0 0     0 0     0 0     0 0     0 0   -5.415900   -4.929000   13.490000     1XA   0 -0.57000 -0.57000 UNCH O1      2
  25     8 1    10 1    11 1     0 0     0 0     0 0   -7.407600   -4.000900   14.295500     1XA   0 -0.47710 -0.47710 UNCH N1      3
   2     5 2     9 1    12 1     0 0     0 0     0 0  -10.446900   -5.753100   13.323600     1XA   0 -0.15000 -0.15000 UNCH C1      4
   2     4 2     6 1    13 1     0 0     0 0     0 0  -11.449000   -4.994500   13.931500     1XA   0 -0.15000 -0.15000 UNCH C2      5
   2     5 1     7 2    14 1     0 0     0 0     0 0  -11.121100   -3.862300   14.691600     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     6 2     8 1    15 1     0 0     0 0     0 0   -9.787300   -3.474000   14.853700     1XA   0 -0.15000 -0.15000 UNCH C4      7
   2     3 1     7 1     9 2     0 0     0 0     0 0   -8.796400   -4.233600   14.246000     1XA   0  0.11700  0.11700 UNCH C5      8
   2     1 1     4 1     8 2     0 0     0 0     0 0   -9.129000   -5.358900   13.491100     1XA   0  0.10150  0.10150 UNCH C6      9
   2     1 1     2 2     3 1     0 0     0 0     0 0   -6.632200   -4.915600   13.597500     1XA   0  0.77100  0.77100 UNCH C7     10
   3     3 1    16 1    17 1    18 1     0 0     0 0   -6.828500   -2.895300   15.016800     1XA   0  0.30010  0.30010 UNCH C8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.697600   -6.629900   12.734800     1XA   0  0.15000  0.15000 UNCH H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.491500   -5.283200   13.815100     1XA   0  0.15000  0.15000 UNCH H2     13
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.913500   -3.281300   15.159100     1XA   0  0.15000  0.15000 UNCH H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.552900   -2.595600   15.444900     1XA   0  0.15000  0.15000 UNCH H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.209900   -1.955100   14.607400     1XA   0  0.00000  0.00000 UNCH H11    16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.091400   -2.975300   16.075899     1XA   0  0.00000  0.00000 UNCH H22    17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.738400   -2.897800   14.927100     1XA   0  0.00000  0.00000 UNCH H33    18
   16    [COSSEI,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     0 0     0 0     0 0     0 0     0 0  -11.311800   -6.039600   15.836400     1XA   0 -0.75000 -0.75000 CHGB S1      1
  51     3 1     0 0     0 0     0 0     0 0     0 0  -10.951100   -4.061900   18.048100     1XA   0 -0.75000 -0.75000 CHGB S2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0  -10.738100   -4.571200   16.440599     1XA   0  0.79600  0.79600 CHGB C1      3
  25     3 1     6 1     5 1     0 0     0 0     0 0  -10.089300   -3.661400   15.716000     1XA   0 -0.96610 -0.96610 CHGB N1      4
   3     4 1     9 1     8 1     7 1     0 0     0 0   -9.549100   -3.846500   14.375700     1XA   0  0.30010  0.30010 CHGB C2      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -9.753300   -2.838900   16.197001     1XA   0  0.37000  0.37000 CHGB H1      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.389900   -2.835900   13.983700     1XA   0  0.00000  0.00000 CHGB H21     7
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.302800   -4.300100   13.722600     1XA   0  0.00000  0.00000 CHGB H22     8
   3     5 1    12 1    11 1    10 1     0 0     0 0   -8.218900   -4.620900   14.334300     1XA   0  0.30010  0.30010 CHGB C2A     9
  25     9 1    14 1    13 1     0 0     0 0     0 0   -7.678700   -4.806000   12.994000     1XA   0 -0.96610 -0.96610 CHGB N1A    10
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.378100   -5.631500   14.726300     1XA   0  0.00000  0.00000 CHGB H21A   11
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.465200   -4.167300   14.987400     1XA   0  0.00000  0.00000 CHGB H22A   12
   2    10 1    16 1    15 2     0 0     0 0     0 0   -7.029900   -3.896200   12.269400     1XA   0  0.79600  0.79600 CHGB C1A    13
  43    10 1     0 0     0 0     0 0     0 0     0 0   -8.014700   -5.628500   12.513000     1XA   0  0.37000  0.37000 CHGB H1A    14
  49    13 2     0 0     0 0     0 0     0 0     0 0   -6.456200   -2.427800   12.873600     1XA   0 -0.75000 -0.75000 CHGB S1A    15
  51    13 1     0 0     0 0     0 0     0 0     0 0   -6.816900   -4.405500   10.661900     1XA   0 -0.75000 -0.75000 CHGB S2A    16
   24    [COSWIQ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     8 1     2 2     0 0     0 0     0 0     0 0   -8.689100   -4.162800   14.927900     1XA   0 -0.62100 -0.62100 COSW N1      1
   2     1 2     9 1     3 1     0 0     0 0     0 0   -9.966200   -4.170900   15.083900     1XA   0  0.58560  0.58560 COSW C2      2
   2     2 1    15 1     4 2     0 0     0 0     0 0  -10.940600   -3.085500   15.326100     1XA   0 -0.13560 -0.13560 COSW C3      3
   2     3 2    16 1     5 1     0 0     0 0     0 0  -11.133900   -2.092900   14.444300     1XA   0 -0.15000 -0.15000 COSW C4      4
   2     4 1    11 1     6 2     0 0     0 0     0 0  -10.416800   -1.901600   13.191800     1XA   0  0.06500  0.06500 COSW C5      5
   2     5 2    17 1     7 1     0 0     0 0     0 0   -9.074200   -1.832400   13.097900     1XA   0 -0.15000 -0.15000 COSW C6      6
   2     6 1    18 1     8 2     0 0     0 0     0 0   -8.141100   -1.930700   14.203300     1XA   0 -0.15000 -0.15000 COSW C7      7
   2     1 1     7 2    13 1     0 0     0 0     0 0   -8.009300   -2.976600   15.041700     1XA   0  0.17100  0.17100 COSW C8      8
  16     2 1    10 1     0 0     0 0     0 0     0 0  -10.695000   -5.320500   15.046800     1XA   0 -0.43000 -0.43000 COSW O9      9
   3     9 1    21 1    20 1    19 1     0 0     0 0   -9.959900   -6.521900   14.790200     1XA   0  0.28000  0.28000 COSW C10    10
   1     5 1    12 3     0 0     0 0     0 0     0 0  -11.208000   -1.688800   12.018000     1XA   0  0.49210  0.49210 COSW C11    11
  24    11 3     0 0     0 0     0 0     0 0     0 0  -11.849400   -1.500300   11.069200     1XA   0 -0.55710 -0.55710 COSW N12    12
   2     8 1    22 1    14 2     0 0     0 0     0 0   -7.004900   -2.935200   16.098801     1XA   0 -0.15000 -0.15000 COSW C13    13
   2    13 2    24 1    23 1     0 0     0 0     0 0   -6.750500   -3.911500   16.982100     1XA   0 -0.30000 -0.30000 COSW C14    14
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.550900   -3.182700   16.215799     1XA   0  0.15000  0.15000 COSW H3     15
  41     4 1     0 0     0 0     0 0     0 0     0 0  -11.923600   -1.370900   14.647500     1XA   0  0.15000  0.15000 COSW H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.607900   -1.623800   12.135100     1XA   0  0.15000  0.15000 COSW H6     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.489100   -1.066200   14.311900     1XA   0  0.15000  0.15000 COSW H7     18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.670200   -7.353100   14.773100     1XA   0  0.00000  0.00000 COSW H101   19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.233900   -6.704500   15.588500     1XA   0  0.00000  0.00000 COSW H102   20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.466700   -6.469500   13.814600     1XA   0  0.00000  0.00000 COSW H103   21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.412700   -2.025100   16.171700     1XA   0  0.15000  0.15000 COSW H13    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.293800   -4.851200   16.970501     1XA   0  0.15000  0.15000 COSW H1     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.979300   -3.790500   17.735201     1XA   0  0.15000  0.15000 COSW H2     24
   20    [COTMON,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     2 1    13 1    14 1     0 0     0 0     0 0   -7.241300   -4.935700   17.608500     1XA   0 -0.72900 -0.72900 UNCH N1      1
  25     1 1     3 1    15 1     0 0     0 0     0 0   -7.460700   -3.568500   17.334200     1XA   0 -0.42100 -0.42100 UNCH N2      2
   2     2 1     4 1    12 2     0 0     0 0     0 0   -8.082500   -3.146900   16.160801     1XA   0  0.50000  0.50000 UNCH C3      3
  25     3 1     5 1    16 1     0 0     0 0     0 0   -8.427300   -4.211100   15.361300     1XA   0 -0.54700 -0.54700 UNCH N4      4
   2     4 1     6 2    10 1     0 0     0 0     0 0   -9.055000   -4.349800   14.111900     1XA   0  0.11700  0.11700 UNCH C5      5
   2     5 2     7 1    17 1     0 0     0 0     0 0   -9.216000   -5.664000   13.644700     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     6 1     8 2    18 1     0 0     0 0     0 0   -9.827100   -5.924700   12.414000     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     7 2     9 1    11 1     0 0     0 0     0 0  -10.284400   -4.867200   11.636800     1XA   0  0.17700  0.17700 UNCH C8      8
   2     8 1    10 2    19 1     0 0     0 0     0 0  -10.133600   -3.558500   12.083400     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     5 1     9 2    20 1     0 0     0 0     0 0   -9.520500   -3.302100   13.317600     1XA   0 -0.15000 -0.15000 UNCH C10    10
  57     8 1     0 0     0 0     0 0     0 0     0 0  -11.037100   -5.177500   10.122300     1XA   0 -0.17700 -0.17700 UNCH CL1    11
  49     3 2     0 0     0 0     0 0     0 0     0 0   -8.284800   -1.508800   15.951500     1XA   0 -0.38000 -0.38000 UNCH S1     12
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.691100   -5.155800   18.502300     1XA   0  0.36000  0.36000 UNCH H11    13
  43     1 1     0 0     0 0     0 0     0 0     0 0   -6.237300   -5.070800   17.762400     1XA   0  0.36000  0.36000 UNCH H21    14
  43     2 1     0 0     0 0     0 0     0 0     0 0   -7.171100   -2.839500   17.987000     1XA   0  0.37000  0.37000 UNCH H2     15
  43     4 1     0 0     0 0     0 0     0 0     0 0   -8.139600   -5.068800   15.827900     1XA   0  0.37000  0.37000 UNCH H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.865600   -6.506800   14.236400     1XA   0  0.15000  0.15000 UNCH H6     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.940400   -6.950100   12.073600     1XA   0  0.15000  0.15000 UNCH H7     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.488800   -2.726300   11.481000     1XA   0  0.15000  0.15000 UNCH H9     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.430200   -2.265600   13.614100     1XA   0  0.15000  0.15000 UNCH H10    20
   15    [COTPEG,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     6 2     0 0     0 0     0 0     0 0     0 0   -0.116000    0.690800    9.640500     1XA   0 -0.90000 -0.90000 CHGB O1      1
  18     6 1     0 0     0 0     0 0     0 0     0 0    0.944500    2.410400   10.684000     1XA   0 -0.90000 -0.90000 CHGB O2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0   -0.908900   -0.166000   12.097300     1XA   0 -0.57000 -0.57000 CHGB O3      3
  15    10 2     0 0     0 0     0 0     0 0     0 0    0.747800    2.797200   15.818000     1XA   0 -0.57000 -0.57000 CHGB O4      4
  16    10 1    11 1     0 0     0 0     0 0     0 0   -0.401000    1.226300   16.890499     1XA   0 -0.65000 -0.65000 CHGB O5      5
   2     1 2     2 1     7 1     0 0     0 0     0 0    0.236800    1.352600   10.665800     1XA   0  0.94700  0.94700 CHGB C1      6
   2     3 2     6 1     8 1     0 0     0 0     0 0   -0.219800    0.854300   12.043500     1XA   0  0.36200  0.36200 CHGB C2      7
   3     7 1     9 1    12 1    13 1     0 0     0 0    0.201800    1.644300   13.260300     1XA   0  0.06100  0.06100 CHGB C3      8
   3     8 1    10 1    14 1    15 1     0 0     0 0   -0.335900    1.011600   14.536700     1XA   0  0.06100  0.06100 CHGB C4      9
   2     4 2     5 1     9 1     0 0     0 0     0 0    0.073700    1.783800   15.756000     1XA   0  0.65900  0.65900 CHGB C5     10
  42     5 1     0 0     0 0     0 0     0 0     0 0   -0.062400    1.823600   17.588200     1XA   0  0.50000  0.50000 CHGB H5     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.296600    1.680200   13.290600     1XA   0  0.00000  0.00000 CHGB H31    12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.176100    2.667900   13.159700     1XA   0  0.00000  0.00000 CHGB H32    13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.431000    0.976800   14.505500     1XA   0  0.00000  0.00000 CHGB H41    14
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.043400   -0.012000   14.636500     1XA   0  0.00000  0.00000 CHGB H42    15
   25    [COTRIM,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     3 1     0 0     0 0     0 0     0 0     0 0   -8.052500   -4.745100    8.696200     1XA   0 -0.75000 -0.75000 COTR O11     1
  18     4 1     0 0     0 0     0 0     0 0     0 0  -10.621800   -3.592800   14.276500     1XA   0 -0.63300 -0.63300 COTR O21     2
  31     1 1    10 2     6 1     0 0     0 0     0 0   -8.363400   -4.572400    9.911400     1XA   0  0.57100  0.57100 COTR N11     3
  31     2 1     8 1     5 2     0 0     0 0     0 0   -9.432100   -3.983100   14.019500     1XA   0  0.86800  0.86800 COTR N21     4
  25     4 2    11 1     0 0     0 0     0 0     0 0   -8.525400   -4.215100   14.884700     1XA   0 -0.38600 -0.38600 COTR N31     5
   2     3 1    17 1     7 2     0 0     0 0     0 0   -9.632400   -4.151100   10.267500     1XA   0 -0.06050 -0.06050 COTR C21     6
   2     6 2    18 1     8 1     0 0     0 0     0 0   -9.989500   -3.956500   11.602800     1XA   0 -0.15000 -0.15000 COTR C31     7
   2     4 1     7 1     9 2     0 0     0 0     0 0   -9.047700   -4.190800   12.611200     1XA   0 -0.02800 -0.02800 COTR C41     8
   2     8 2    19 1    10 1     0 0     0 0     0 0   -7.760600   -4.617200   12.264500     1XA   0 -0.15000 -0.15000 COTR C51     9
   2     3 2     9 1    20 1     0 0     0 0     0 0   -7.439800   -4.801100   10.917900     1XA   0 -0.06050 -0.06050 COTR C61    10
   2     5 1    16 1    12 2     0 0     0 0     0 0   -8.851000   -4.029300   16.237200     1XA   0  0.17900  0.17900 COTR C71    11
   2    11 2    21 1    13 1     0 0     0 0     0 0   -8.621800   -2.796300   16.856899     1XA   0 -0.15000 -0.15000 COTR C81    12
   2    12 1    22 1    14 2     0 0     0 0     0 0   -8.907000   -2.622200   18.212799     1XA   0 -0.15000 -0.15000 COTR C91    13
   2    13 2    23 1    15 1     0 0     0 0     0 0   -9.413000   -3.684800   18.959999     1XA   0 -0.15000 -0.15000 COTR C101   14
   2    14 1    24 1    16 2     0 0     0 0     0 0   -9.630600   -4.921400   18.354401     1XA   0 -0.15000 -0.15000 COTR C111   15
   2    11 1    15 2    25 1     0 0     0 0     0 0   -9.344800   -5.094000   16.998501     1XA   0 -0.15000 -0.15000 COTR C121   16
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.286500   -3.997300    9.422600     1XA   0  0.15000  0.15000 COTR H21    17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.998600   -3.624300   11.840100     1XA   0  0.15000  0.15000 COTR H31    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.998000   -4.810900   13.015100     1XA   0  0.15000  0.15000 COTR H51    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.478600   -5.126300   10.548700     1XA   0  0.15000  0.15000 COTR H61    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.224700   -1.964200   16.282101     1XA   0  0.15000  0.15000 COTR H81    21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.735600   -1.658100   18.684799     1XA   0  0.15000  0.15000 COTR H91    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.637800   -3.549000   20.015200     1XA   0  0.15000  0.15000 COTR H101   23
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.023500   -5.750800   18.936899     1XA   0  0.15000  0.15000 COTR H111   24
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.514200   -6.061800   16.534500     1XA   0  0.15000  0.15000 COTR H121   25
   17    [COVHUQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     4 1     7 1     8 1     9 1     0 0     0 0   -9.963300   -2.655400   19.029900     1XA   0  0.23000  0.23000 UNCH C1      1
   2     3 2     4 1     5 1     0 0     0 0     0 0   -8.996700   -3.995200   16.876301     1XA   0  0.85200  0.85200 UNCH C3      2
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.020700   -4.641800   17.047501     1XA   0 -0.57000 -0.57000 UNCH O3      3
  49     1 1     2 1     0 0     0 0     0 0     0 0   -8.552100   -2.640300   17.904900     1XA   0 -0.37100 -0.37100 UNCH S2      4
  49     2 1     6 1     0 0     0 0     0 0     0 0   -7.825300   -4.319600   15.604700     1XA   0 -0.14100 -0.14100 UNCH S4      5
  49     5 1    10 1     0 0     0 0     0 0     0 0   -8.852300   -5.589800   14.358600     1XA   0  0.00000  0.00000 UNCH S5      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.848800   -1.850400   19.760799     1XA   0  0.00000  0.00000 UNCH H11     7
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.895400   -2.493400   18.481701     1XA   0  0.00000  0.00000 UNCH H12     8
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.016900   -3.605300   19.568899     1XA   0  0.00000  0.00000 UNCH H13     9
  49     6 1    11 1     0 0     0 0     0 0     0 0   -9.915500   -4.361200   13.101300     1XA   0 -0.14100 -0.14100 UNCH S4B    10
   2    10 1    12 2    13 1     0 0     0 0     0 0   -8.753900   -4.014600   11.826600     1XA   0  0.85200  0.85200 UNCH C3B    11
  15    11 2     0 0     0 0     0 0     0 0     0 0   -7.711500   -4.632800   11.661100     1XA   0 -0.57000 -0.57000 UNCH O3B    12
  49    11 1    14 1     0 0     0 0     0 0     0 0   -9.237400   -2.682600   10.785800     1XA   0 -0.37100 -0.37100 UNCH S2B    13
   3    13 1    15 1    16 1    17 1     0 0     0 0   -7.826200   -2.667000    9.660700     1XA   0  0.23000  0.23000 UNCH C1B    14
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.963800   -1.872300    8.922600     1XA   0  0.00000  0.00000 UNCH H11B   15
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.899200   -2.473100   10.207400     1XA   0  0.00000  0.00000 UNCH H12B   16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.745100   -3.619800    9.130400     1XA   0  0.00000  0.00000 UNCH H13B   17
   32    [COVMAB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2     3 1     0 0     0 0     0 0     0 0   -8.166500   -3.074800   13.231100     1XA   0 -0.69600 -0.69600 UNCH N2      1
   2     1 2     7 1    17 1     0 0     0 0     0 0   -8.226400   -4.065800   14.043200     1XA   0  0.39000  0.39000 UNCH C1      2
   3     1 1     4 1     5 1     6 1     0 0     0 0   -6.860500   -2.756200   12.623900     1XA   0  0.24600  0.24600 UNCH C3      3
   3     3 1     8 1     9 1    10 1     0 0     0 0   -6.357500   -3.924700   11.767400     1XA   0  0.00000  0.00000 UNCH C4      4
   3     3 1    11 1    12 1    13 1     0 0     0 0   -5.837500   -2.372400   13.700100     1XA   0  0.00000  0.00000 UNCH C5      5
   3     3 1    14 1    15 1    16 1     0 0     0 0   -7.102200   -1.541400   11.713200     1XA   0  0.00000  0.00000 UNCH C6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.386500   -4.715100   14.338800     1XA   0  0.06000  0.06000 UNCH H11     7
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.124200   -4.805200   12.375300     1XA   0  0.00000  0.00000 UNCH H41     8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.445400   -3.651600   11.225000     1XA   0  0.00000  0.00000 UNCH H42     9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.111000   -4.226500   11.031000     1XA   0  0.00000  0.00000 UNCH H43    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.220800   -1.569100   14.339600     1XA   0  0.00000  0.00000 UNCH H51    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.592800   -3.218800   14.350500     1XA   0  0.00000  0.00000 UNCH H52    12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -4.901000   -2.026700   13.248100     1XA   0  0.00000  0.00000 UNCH H53    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.179900   -1.226900   11.212500     1XA   0  0.00000  0.00000 UNCH H61    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.483100   -0.688100   12.286500     1XA   0  0.00000  0.00000 UNCH H62    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.845400   -1.769400   10.940200     1XA   0  0.00000  0.00000 UNCH H63    16
   2     2 1    18 2    19 1     0 0     0 0     0 0   -9.541600   -4.401600   14.666800     1XA   0  0.39000  0.39000 UNCH C1B    17
  25    17 2    20 1     0 0     0 0     0 0     0 0   -9.601500   -5.392600   15.478800     1XA   0 -0.69600 -0.69600 UNCH N2B    18
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.381500   -3.752300   14.371200     1XA   0  0.06000  0.06000 UNCH H11B   19
   3    18 1    21 1    22 1    23 1     0 0     0 0  -10.907500   -5.711200   16.086100     1XA   0  0.24600  0.24600 UNCH C3B    20
   3    20 1    24 1    25 1    26 1     0 0     0 0  -11.410500   -4.542700   16.942600     1XA   0  0.00000  0.00000 UNCH C4B    21
   3    20 1    27 1    28 1    29 1     0 0     0 0  -11.930500   -6.095000   15.009900     1XA   0  0.00000  0.00000 UNCH C5B    22
   3    20 1    30 1    31 1    32 1     0 0     0 0  -10.665800   -6.926000   16.996700     1XA   0  0.00000  0.00000 UNCH C6B    23
  41    21 1     0 0     0 0     0 0     0 0     0 0  -11.643800   -3.662200   16.334600     1XA   0  0.00000  0.00000 UNCH H41B   24
  41    21 1     0 0     0 0     0 0     0 0     0 0  -12.322600   -4.815800   17.485001     1XA   0  0.00000  0.00000 UNCH H42B   25
  41    21 1     0 0     0 0     0 0     0 0     0 0  -10.657000   -4.240900   17.679001     1XA   0  0.00000  0.00000 UNCH H43B   26
  41    22 1     0 0     0 0     0 0     0 0     0 0  -11.547200   -6.898300   14.370400     1XA   0  0.00000  0.00000 UNCH H51B   27
  41    22 1     0 0     0 0     0 0     0 0     0 0  -12.175200   -5.248600   14.359500     1XA   0  0.00000  0.00000 UNCH H52B   28
  41    22 1     0 0     0 0     0 0     0 0     0 0  -12.867000   -6.440700   15.461800     1XA   0  0.00000  0.00000 UNCH H53B   29
  41    23 1     0 0     0 0     0 0     0 0     0 0  -11.588100   -7.240500   17.497499     1XA   0  0.00000  0.00000 UNCH H61B   30
  41    23 1     0 0     0 0     0 0     0 0     0 0  -10.284900   -7.779300   16.423500     1XA   0  0.00000  0.00000 UNCH H62B   31
  41    23 1     0 0     0 0     0 0     0 0     0 0   -9.922600   -6.698000   17.769800     1XA   0  0.00000  0.00000 UNCH H63B   32
   33    [COVXIU,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1     7 1     0 0     0 0     0 0  -10.815800   -4.041500   17.646000     1XA   0  0.10000  0.10000 COVX C1      1
   2     1 2     3 1    20 1     0 0     0 0     0 0   -9.790100   -3.193800   17.214500     1XA   0 -0.15000 -0.15000 COVX C2      2
   2     2 1     4 2    21 1     0 0     0 0     0 0   -9.749500   -2.734300   15.895400     1XA   0 -0.15000 -0.15000 COVX C3      3
   2     3 2     5 1     8 1     0 0     0 0     0 0  -10.714900   -3.170100   14.986900     1XA   0 -0.00900 -0.00900 COVX C4      4
   2     4 1     6 2    22 1     0 0     0 0     0 0  -11.718600   -4.054000   15.388900     1XA   0 -0.15000 -0.15000 COVX C5      5
   2     1 1     5 2    23 1     0 0     0 0     0 0  -11.747800   -4.504900   16.711201     1XA   0 -0.15000 -0.15000 COVX C6      6
  25     1 1    24 1    25 1     0 0     0 0     0 0  -10.781200   -4.587800   18.934601     1XA   0 -0.90000 -0.90000 COVX N7      7
  49     4 1     9 2    10 2    11 1     0 0     0 0  -10.697900   -2.576700   13.313400     1XA   0  1.44700  1.44700 COVX S8      8
  15     8 2     0 0     0 0     0 0     0 0     0 0  -12.076600   -2.278300   12.974600     1XA   0 -0.65000 -0.65000 COVX O9      9
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.683500   -1.552800   13.175500     1XA   0 -0.65000 -0.65000 COVX O10    10
 201     8 1    12 1    26 1     0 0     0 0     0 0  -10.289700   -3.911800   12.416400     1XA   0 -0.75700 -0.75700 COVX N11    11
   2    11 1    13 2    17 1     0 0     0 0     0 0   -8.943700   -4.244800   12.339400     1XA   0  0.81900  0.81900 COVX C12    12
  25    12 2    14 1     0 0     0 0     0 0     0 0   -8.593200   -4.750600   11.153700     1XA   0 -0.62000 -0.62000 COVX N13    13
   2    13 1    15 2    18 1     0 0     0 0     0 0   -7.335600   -5.227700   11.066800     1XA   0  0.16650  0.16650 COVX C14    14
   2    14 2    16 1    27 1     0 0     0 0     0 0   -6.472000   -5.238300   12.146900     1XA   0 -0.15000 -0.15000 COVX C15    15
   2    15 1    17 2    19 1     0 0     0 0     0 0   -6.962600   -4.738700   13.338800     1XA   0  0.16650  0.16650 COVX C16    16
  25    12 1    16 2     0 0     0 0     0 0     0 0   -8.213700   -4.255200   13.453900     1XA   0 -0.62000 -0.62000 COVX N17    17
   3    14 1    28 1    29 1    30 1     0 0     0 0   -6.892700   -5.768700    9.740700     1XA   0  0.14350  0.14350 COVX C18    18
   3    16 1    31 1    32 1    33 1     0 0     0 0   -6.105900   -4.730600   14.568400     1XA   0  0.14350  0.14350 COVX C19    19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.011700   -2.880800   17.905399     1XA   0  0.15000  0.15000 COVX H2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.954400   -2.062300   15.581400     1XA   0  0.15000  0.15000 COVX H3     21
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.467500   -4.401300   14.681600     1XA   0  0.15000  0.15000 COVX H5     22
  41     6 1     0 0     0 0     0 0     0 0     0 0  -12.510500   -5.220200   17.007999     1XA   0  0.15000  0.15000 COVX H6     23
  43     7 1     0 0     0 0     0 0     0 0     0 0  -10.315500   -3.997200   19.616501     1XA   0  0.40000  0.40000 COVX H71    24
  43     7 1     0 0     0 0     0 0     0 0     0 0  -11.683600   -4.916200   19.264000     1XA   0  0.40000  0.40000 COVX H72    25
  45    11 1     0 0     0 0     0 0     0 0     0 0  -10.767400   -3.969700   11.525600     1XA   0  0.42000  0.42000 COVX H11    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.464500   -5.627400   12.066000     1XA   0  0.15000  0.15000 COVX H15    27
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.689500   -5.675300    8.995800     1XA   0  0.00000  0.00000 COVX H181   28
  41    18 1     0 0     0 0     0 0     0 0     0 0   -6.633800   -6.828100    9.832000     1XA   0  0.00000  0.00000 COVX H182   29
  41    18 1     0 0     0 0     0 0     0 0     0 0   -6.021100   -5.214900    9.378100     1XA   0  0.00000  0.00000 COVX H183   30
  41    19 1     0 0     0 0     0 0     0 0     0 0   -5.820800   -5.752500   14.837200     1XA   0  0.00000  0.00000 COVX H191   31
  41    19 1     0 0     0 0     0 0     0 0     0 0   -6.643600   -4.292700   15.415700     1XA   0  0.00000  0.00000 COVX H192   32
  41    19 1     0 0     0 0     0 0     0 0     0 0   -5.202100   -4.138000   14.396100     1XA   0  0.00000  0.00000 COVX H193   33
   32    [COWTIR,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 1     4 1     7 1     0 0     0 0   -6.848400   -5.810900   14.413300     1XA   0  1.17120  1.17120 UNCH P1      1
  16     1 1    17 1     0 0     0 0     0 0     0 0   -6.173200   -4.585700   13.593500     1XA   0 -0.77120 -0.77120 UNCH O1      2
  18     1 1     0 0     0 0     0 0     0 0     0 0   -6.692200   -7.057800   13.607500     1XA   0 -0.95000 -0.95000 UNCH O2      3
  18     1 1     0 0     0 0     0 0     0 0     0 0   -6.388000   -5.628200   15.842800     1XA   0 -0.95000 -0.95000 UNCH O3      4
  16    12 1    28 1     0 0     0 0     0 0     0 0   -7.915500   -2.691700   13.606600     1XA   0 -0.53250 -0.53250 UNCH O12     5
  32     7 1     8 1    19 1    20 1     0 0     0 0   -8.781600   -4.356900   15.797000     1XA   0 -0.90600 -0.90600 UNCH N1      6
   3     1 1     6 1    11 1    18 1     0 0     0 0   -8.692600   -5.264600   14.558200     1XA   0  0.64650  0.64650 UNCH C1      7
   3     6 1     9 1    10 1    21 1     0 0     0 0  -10.037400   -4.332000   16.561199     1XA   0  0.50300  0.50300 UNCH C2      8
   3     8 1    22 1    23 1    24 1     0 0     0 0  -10.042000   -3.071900   17.418800     1XA   0  0.00000  0.00000 UNCH C3      9
   3     8 1    25 1    26 1    27 1     0 0     0 0  -10.145100   -5.580600   17.427401     1XA   0  0.00000  0.00000 UNCH C4     10
   2     7 1    12 2    16 1     0 0     0 0     0 0   -9.298200   -4.624100   13.336800     1XA   0 -0.14350 -0.14350 UNCH C11    11
   2     5 1    11 2    13 1     0 0     0 0     0 0   -8.902300   -3.348200   12.924500     1XA   0  0.08250  0.08250 UNCH C12    12
   2    12 1    14 2    29 1     0 0     0 0     0 0   -9.493000   -2.711400   11.840800     1XA   0 -0.15000 -0.15000 UNCH C13    13
   2    13 2    15 1    30 1     0 0     0 0     0 0  -10.487400   -3.371300   11.122600     1XA   0 -0.15000 -0.15000 UNCH C14    14
   2    14 1    16 2    31 1     0 0     0 0     0 0  -10.881200   -4.656800   11.495900     1XA   0 -0.15000 -0.15000 UNCH C15    15
   2    11 1    15 2    32 1     0 0     0 0     0 0  -10.291600   -5.281500   12.598200     1XA   0 -0.15000 -0.15000 UNCH C16    16
  42     2 1     0 0     0 0     0 0     0 0     0 0   -5.234300   -4.845800   13.474100     1XA   0  0.50000  0.50000 UNCH H1     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.208200   -6.192800   14.825100     1XA   0  0.00000  0.00000 UNCH H2     18
  44     6 1     0 0     0 0     0 0     0 0     0 0   -8.473000   -3.432100   15.462000     1XA   0  0.45000  0.45000 UNCH H3     19
  44     6 1     0 0     0 0     0 0     0 0     0 0   -7.950500   -4.699000   16.345600     1XA   0  0.45000  0.45000 UNCH H4     20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.863900   -4.285900   15.844000     1XA   0  0.00000  0.00000 UNCH H5     21
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.967900   -3.003200   17.999599     1XA   0  0.00000  0.00000 UNCH H6     22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.973800   -2.173400   16.795500     1XA   0  0.00000  0.00000 UNCH H7     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.201000   -3.060400   18.121099     1XA   0  0.00000  0.00000 UNCH H8     24
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.058200   -5.550300   18.031601     1XA   0  0.00000  0.00000 UNCH H9     25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.186500   -6.490700   16.821400     1XA   0  0.00000  0.00000 UNCH H10    26
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.293900   -5.669500   18.111601     1XA   0  0.00000  0.00000 UNCH H11    27
  42     5 1     0 0     0 0     0 0     0 0     0 0   -7.086400   -3.209200   13.427100     1XA   0  0.45000  0.45000 UNCH H12    28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.172700   -1.716000   11.546600     1XA   0  0.15000  0.15000 UNCH H13    29
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.946700   -2.889600   10.262800     1XA   0  0.15000  0.15000 UNCH H14    30
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.645400   -5.176300   10.921700     1XA   0  0.15000  0.15000 UNCH H15    31
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.609700   -6.288300   12.863800     1XA   0  0.15000  0.15000 UNCH H16    32
   23    [COXBAS,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     8 1     7 1     6 1     5 2     0 0     0 0   -9.081600   -4.931600   14.083300     1XA   0  1.24240  1.24240 COXB P1      1
  49     9 1     8 1     0 0     0 0     0 0     0 0   -7.144200   -3.636400   15.966000     1XA   0 -0.46000 -0.46000 COXB S1      2
  49    10 1     9 1     0 0     0 0     0 0     0 0   -8.817800   -1.162000   16.161100     1XA   0 -0.46000 -0.46000 COXB S2      3
  49    10 1     8 1     0 0     0 0     0 0     0 0   -8.046600   -2.191100   13.451700     1XA   0 -0.46000 -0.46000 COXB S3      4
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.387100   -4.538600   14.714800     1XA   0 -0.70000 -0.70000 COXB O1      5
  16     1 1    11 1     0 0     0 0     0 0     0 0   -9.221300   -5.183700   12.489300     1XA   0 -0.55120 -0.55120 COXB O2      6
  16     1 1    12 1     0 0     0 0     0 0     0 0   -8.564500   -6.371500   14.611700     1XA   0 -0.55120 -0.55120 COXB O3      7
   3     1 1     2 1     4 1    13 1     0 0     0 0   -7.718900   -3.774500   14.259100     1XA   0  0.46000  0.46000 COXB C1      8
   3     2 1     3 1    15 1    14 1     0 0     0 0   -8.565900   -2.844800   16.747700     1XA   0  0.46000  0.46000 COXB C2      9
   3     3 1     4 1    23 1    16 1     0 0     0 0   -9.368900   -1.530600   14.488000     1XA   0  0.46000  0.46000 COXB C3     10
   3     6 1    19 1    18 1    17 1     0 0     0 0  -10.373800   -5.879100   12.053100     1XA   0  0.28000  0.28000 COXB C4     11
   3     7 1    22 1    21 1    20 1     0 0     0 0   -7.389000   -6.947000   14.078800     1XA   0  0.28000  0.28000 COXB C5     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.877800   -4.199600   13.703900     1XA   0  0.00000  0.00000 COXB H1     13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.341200   -2.779100   17.816799     1XA   0  0.00000  0.00000 COXB H21    14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.474800   -3.442200   16.668699     1XA   0  0.00000  0.00000 COXB H22    15
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.259300   -2.159700   14.485200     1XA   0  0.00000  0.00000 COXB H32    16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.264500   -6.104800   10.989400     1XA   0  0.00000  0.00000 COXB H41    17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.260300   -5.255000   12.193100     1XA   0  0.00000  0.00000 COXB H42    18
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.485800   -6.816800   12.604300     1XA   0  0.00000  0.00000 COXB H43    19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.392400   -8.016200   14.305600     1XA   0  0.00000  0.00000 COXB H51    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.508900   -6.496200   14.543000     1XA   0  0.00000  0.00000 COXB H52    21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.341500   -6.821100   12.994500     1XA   0  0.00000  0.00000 COXB H53    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.673600   -0.580500   14.038300     1XA   0  0.00000  0.00000 COXB H2     23
   15    [COXZEU,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     8 1     7 1     0 0     0 0     0 0     0 0   -8.696600   -6.005200   13.021900     1XA   0 -0.37100 -0.37100 COXZ S1      1
  49     7 2     0 0     0 0     0 0     0 0     0 0   -6.646400   -5.978100   15.187300     1XA   0 -0.38000 -0.38000 COXZ S2      2
  25     7 1     6 2     0 0     0 0     0 0     0 0   -8.559400   -4.091700   14.910500     1XA   0 -0.66100 -0.66100 COXZ N1      3
  25    14 1    12 1     6 1     0 0     0 0     0 0   -7.402300   -2.728400   13.314200     1XA   0 -0.85000 -0.85000 COXZ N2      4
  25    15 1    13 1     6 1     0 0     0 0     0 0   -8.777900   -1.820100   14.789000     1XA   0 -0.85000 -0.85000 COXZ N3      5
   2     3 2     4 1     5 1     0 0     0 0     0 0   -8.241400   -2.979900   14.345400     1XA   0  0.55000  0.55000 COXZ C1      6
   2     1 1     2 2     3 1     0 0     0 0     0 0   -7.973000   -5.244600   14.454400     1XA   0  0.73200  0.73200 COXZ C2      7
   3     1 1    11 1    10 1     9 1     0 0     0 0  -10.437500   -5.886400   13.487800     1XA   0  0.23000  0.23000 COXZ C3      8
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.603100   -6.325700   14.475300     1XA   0  0.00000  0.00000 COXZ H1      9
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.041200   -6.434700   12.759600     1XA   0  0.00000  0.00000 COXZ H2     10
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.768900   -4.844700   13.491800     1XA   0  0.00000  0.00000 COXZ H3     11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -7.132400   -3.534600   12.760000     1XA   0  0.40000  0.40000 COXZ H4     12
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.083900   -1.087900   14.890300     1XA   0  0.40000  0.40000 COXZ H5     13
  43     4 1     0 0     0 0     0 0     0 0     0 0   -7.725300   -1.975200   12.716400     1XA   0  0.40000  0.40000 COXZ H6     14
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.263100   -1.965800   15.670000     1XA   0  0.40000  0.40000 COXZ H7     15
   26    [COYMOS,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     6 2     0 0     0 0     0 0     0 0     0 0   -8.299300   -7.239100   15.037400     1XA   0 -0.57000 -0.57000 COYK O1      1
  15     7 2     0 0     0 0     0 0     0 0     0 0  -11.369200   -7.207900   13.026200     1XA   0 -0.57000 -0.57000 COYK O2      2
  25     6 1    16 1    17 1     0 0     0 0     0 0   -7.664200   -6.296600   13.076800     1XA   0 -0.80000 -0.80000 COYK N1      3
  25     7 1    18 1    19 1     0 0     0 0     0 0  -11.148800   -5.161300   12.075400     1XA   0 -0.80000 -0.80000 COYK N2      4
  25     8 1     9 1    10 1     0 0     0 0     0 0   -9.785100   -4.222300   14.323900     1XA   0 -0.43800 -0.43800 COYK N3      5
   2     1 2     3 1     9 1     0 0     0 0     0 0   -8.551400   -6.489600   14.100900     1XA   0  0.63000  0.63000 COYK C1      6
   2     2 2     4 1     9 1     0 0     0 0     0 0  -10.832300   -6.108300   13.013200     1XA   0  0.63000  0.63000 COYK C2      7
   3     5 1     9 1    20 1    21 1     0 0     0 0  -10.362100   -5.114800   15.321200     1XA   0 -0.03100 -0.03100 COYK C3      8
   3     5 1     6 1     7 1     8 1     0 0     0 0   -9.817600   -5.701200   14.036000     1XA   0  0.16900  0.16900 COYK C4      9
   2     5 1    11 2    15 1     0 0     0 0     0 0   -8.567000   -3.540000   14.573000     1XA   0  0.10000  0.10000 COYK C5     10
   2    10 2    12 1    22 1     0 0     0 0     0 0   -8.330600   -2.388300   13.803000     1XA   0 -0.15000 -0.15000 COYK C6     11
   2    11 1    13 2    23 1     0 0     0 0     0 0   -7.164600   -1.634000   13.957400     1XA   0 -0.15000 -0.15000 COYK C7     12
   2    12 2    14 1    24 1     0 0     0 0     0 0   -6.211200   -2.016800   14.894600     1XA   0 -0.15000 -0.15000 COYK C8     13
   2    13 1    15 2    25 1     0 0     0 0     0 0   -6.428900   -3.147400   15.676600     1XA   0 -0.15000 -0.15000 COYK C9     14
   2    10 1    14 2    26 1     0 0     0 0     0 0   -7.598800   -3.899700   15.520200     1XA   0 -0.15000 -0.15000 COYK C10    15
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.747000   -6.708100   13.186000     1XA   0  0.37000  0.37000 COYK H11    16
  43     3 1     0 0     0 0     0 0     0 0     0 0   -7.761100   -5.509700   12.449300     1XA   0  0.37000  0.37000 COYK H21    17
  43     4 1     0 0     0 0     0 0     0 0     0 0  -10.902600   -4.197300   12.266400     1XA   0  0.37000  0.37000 COYK H12    18
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.955600   -5.348800   11.495500     1XA   0  0.37000  0.37000 COYK H22    19
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.433900   -5.004900   15.426500     1XA   0  0.10000  0.10000 COYK H13    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.824400   -5.267900   16.245001     1XA   0  0.10000  0.10000 COYK H23    21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.070300   -2.068300   13.072600     1XA   0  0.15000  0.15000 COYK H6     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.006700   -0.746400   13.350300     1XA   0  0.15000  0.15000 COYK H7     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.303600   -1.432400   15.021500     1XA   0  0.15000  0.15000 COYK H8     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.689700   -3.448000   16.415400     1XA   0  0.15000  0.15000 COYK H9     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.720100   -4.772000   16.156601     1XA   0  0.15000  0.15000 COYK H10    26
   18    [COYNAF,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     2 1    13 1    14 1     0 0     0 0     0 0   -7.218700   -1.610300   15.181800     1XA   0 -0.72900 -0.72900 UNCH N2      1
  25     1 1     5 1    12 1     0 0     0 0     0 0   -7.888000   -2.793200   14.840200     1XA   0 -0.11100 -0.11100 UNCH N1      2
  15     5 2     0 0     0 0     0 0     0 0     0 0   -9.719100   -2.666600   16.306700     1XA   0 -0.57000 -0.57000 UNCH O1      3
  15    12 2     0 0     0 0     0 0     0 0     0 0   -6.336400   -3.724000   13.341400     1XA   0 -0.57000 -0.57000 UNCH O2      4
   2     2 1     3 2     6 1     0 0     0 0     0 0   -9.069800   -3.191700   15.421300     1XA   0  0.54380  0.54380 UNCH C1      5
   2     5 1     7 2    11 1     0 0     0 0     0 0   -9.406800   -4.467300   14.785600     1XA   0  0.08620  0.08620 UNCH C2      6
   2     6 2     8 1    15 1     0 0     0 0     0 0  -10.497700   -5.293400   14.973800     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 1     9 2    16 1     0 0     0 0     0 0  -10.543000   -6.472400   14.222800     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 2    10 1    17 1     0 0     0 0     0 0   -9.510100   -6.795300   13.317400     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     9 1    11 2    18 1     0 0     0 0     0 0   -8.412800   -5.945100   13.146200     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2     6 1    10 2    12 1     0 0     0 0     0 0   -8.391100   -4.784700   13.895300     1XA   0  0.08620  0.08620 UNCH C7     11
   2     2 1     4 2    11 1     0 0     0 0     0 0   -7.390800   -3.716500   13.949400     1XA   0  0.54380  0.54380 UNCH C8     12
  43     1 1     0 0     0 0     0 0     0 0     0 0   -6.214900   -1.792500   15.111800     1XA   0  0.36000  0.36000 UNCH H5     13
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.417500   -1.416500   16.166000     1XA   0  0.36000  0.36000 UNCH H6     14
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.284300   -5.035500   15.675900     1XA   0  0.15000  0.15000 UNCH H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.385500   -7.152600   14.337900     1XA   0  0.15000  0.15000 UNCH H2     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.569500   -7.720300   12.745900     1XA   0  0.15000  0.15000 UNCH H3     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.610400   -6.183900   12.455400     1XA   0  0.15000  0.15000 UNCH H4     18
   27    [COYVIV,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0  -10.096700   -4.946200   16.705500     1XA   0 -0.08000 -0.08000 UNCH S11     1
   2     1 1     3 2    12 1     0 0     0 0     0 0  -10.771300   -3.366100   16.748100     1XA   0  0.46210  0.46210 UNCH C21     2
  25     2 2     4 1     0 0     0 0     0 0     0 0  -10.008900   -2.447200   16.197500     1XA   0 -0.33810 -0.33810 UNCH N31     3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -8.834900   -2.966700   15.696700     1XA   0 -0.33810 -0.33810 UNCH N41     4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -8.754400   -4.269300   15.877600     1XA   0  0.32510  0.32510 UNCH C51     5
   2     5 1     7 2    11 1     0 0     0 0     0 0   -7.653500   -5.104500   15.404500     1XA   0  0.05300  0.05300 UNCH C61     6
   2     6 2     8 1    20 1     0 0     0 0     0 0   -6.835200   -5.756200   16.345100     1XA   0 -0.15000 -0.15000 UNCH C71     7
   2     7 1     9 2    21 1     0 0     0 0     0 0   -5.743600   -6.526800   15.936500     1XA   0 -0.15000 -0.15000 UNCH C81     8
   2     8 2    10 1    22 1     0 0     0 0     0 0   -5.448500   -6.657000   14.582300     1XA   0 -0.15000 -0.15000 UNCH C91     9
   2     9 1    11 2    23 1     0 0     0 0     0 0   -6.243900   -6.018100   13.632400     1XA   0 -0.15000 -0.15000 UNCH C101   10
   2     6 1    10 2    13 1     0 0     0 0     0 0   -7.338100   -5.239400   14.040700     1XA   0 -0.00900 -0.00900 UNCH C111   11
  25     2 1    18 1    19 1     0 0     0 0     0 0  -11.980000   -3.129800   17.295300     1XA   0 -0.88400 -0.88400 UNCH N121   12
  49    11 1    14 2    15 2    16 1     0 0     0 0   -8.362700   -4.501700   12.781300     1XA   0  1.44700  1.44700 UNCH S131   13
  15    13 2     0 0     0 0     0 0     0 0     0 0   -9.737600   -4.801800   13.112700     1XA   0 -0.65000 -0.65000 UNCH O141   14
  15    13 2     0 0     0 0     0 0     0 0     0 0   -7.809600   -4.866400   11.494000     1XA   0 -0.65000 -0.65000 UNCH O151   15
  25    13 1    17 1    24 1     0 0     0 0     0 0   -8.122100   -2.852800   12.986000     1XA   0 -0.91370 -0.91370 UNCH N161   16
   3    16 1    25 1    26 1    27 1     0 0     0 0   -6.778000   -2.310900   12.823100     1XA   0  0.35570  0.35570 UNCH C171   17
  43    12 1     0 0     0 0     0 0     0 0     0 0  -12.630700   -3.907100   17.311701     1XA   0  0.40000  0.40000 UNCH H1     18
  43    12 1     0 0     0 0     0 0     0 0     0 0  -12.414400   -2.259300   17.005301     1XA   0  0.40000  0.40000 UNCH H2     19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.034600   -5.658300   17.411600     1XA   0  0.15000  0.15000 UNCH H3     20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.121700   -7.023800   16.678101     1XA   0  0.15000  0.15000 UNCH H4     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -4.601200   -7.261100   14.264600     1XA   0  0.15000  0.15000 UNCH H5     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.008800   -6.140600   12.576300     1XA   0  0.15000  0.15000 UNCH H6     23
  43    16 1     0 0     0 0     0 0     0 0     0 0   -8.672900   -2.473700   13.766700     1XA   0  0.42000  0.42000 UNCH H7     24
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.289100   -2.706900   11.929600     1XA   0  0.00000  0.00000 UNCH H8     25
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.169000   -2.521300   13.706000     1XA   0  0.00000  0.00000 UNCH H9     26
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.847300   -1.224700   12.713000     1XA   0  0.00000  0.00000 UNCH H10    27
   29    [CUBTUO,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    10 1    11 2    17 1     0 0     0 0     0 0  -10.619100   -2.833900   13.707500     1XA   0 -0.70000 -0.70000 CUBT N1      1
  25    11 1    12 1    19 1     0 0     0 0     0 0  -12.617800   -2.111100   13.897800     1XA   0 -0.70000 -0.70000 CUBT N2      2
   2     4 2     8 1     9 1     0 0     0 0     0 0   -8.883300   -4.470400   15.327300     1XA   0 -0.14350 -0.14350 CUBT C1      3
   2     3 2     5 1    13 1     0 0     0 0     0 0   -8.619200   -5.572600   14.474100     1XA   0 -0.14350 -0.14350 CUBT C2      4
   2     4 1     6 2    14 1     0 0     0 0     0 0   -7.297300   -5.786200   14.015400     1XA   0 -0.14350 -0.14350 CUBT C3      5
   2     5 2     7 1    15 1     0 0     0 0     0 0   -6.284100   -4.880100   14.365400     1XA   0 -0.15000 -0.15000 CUBT C4      6
   2     6 1     8 2    16 1     0 0     0 0     0 0   -6.553100   -3.788800   15.183100     1XA   0 -0.15000 -0.15000 CUBT C5      7
   2     3 1     7 2    29 1     0 0     0 0     0 0   -7.840900   -3.587000   15.664500     1XA   0 -0.15000 -0.15000 CUBT C6      8
   3     3 1    10 1    21 1    22 1     0 0     0 0  -10.268200   -4.162800   15.858800     1XA   0  0.31150  0.31150 CUBT C7      9
   2     1 1     9 1    12 2     0 0     0 0     0 0  -11.074700   -3.319600   14.933400     1XA   0  0.18200  0.18200 CUBT C8     10
   2     1 2     2 1    18 1     0 0     0 0     0 0  -11.552700   -2.108500   13.092500     1XA   0  0.65000  0.65000 CUBT C9     11
   2     2 1    10 2    20 1     0 0     0 0     0 0  -12.361000   -2.843700   15.036100     1XA   0  0.20000  0.20000 CUBT C10    12
   3     4 1    23 1    24 1    25 1     0 0     0 0   -9.713000   -6.552700   14.120000     1XA   0  0.14350  0.14350 CUBT C11    13
   3     5 1    26 1    27 1    28 1     0 0     0 0   -6.928200   -6.964400   13.149900     1XA   0  0.14350  0.14350 CUBT C12    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.264300   -5.032500   14.013900     1XA   0  0.15000  0.15000 CUBT H1     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.750800   -3.107400   15.457900     1XA   0  0.15000  0.15000 CUBT H2     16
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.686100   -3.016900   13.334900     1XA   0  0.45000  0.45000 CUBT H3     17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.464800   -1.615700   12.131200     1XA   0  0.15000  0.15000 CUBT H4     18
  43     2 1     0 0     0 0     0 0     0 0     0 0  -13.492500   -1.633700   13.689200     1XA   0  0.45000  0.45000 CUBT H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0  -13.136400   -2.931000   15.778000     1XA   0  0.15000  0.15000 CUBT H6     20
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.815300   -5.087200   16.074301     1XA   0  0.00000  0.00000 CUBT H7     21
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.188200   -3.633700   16.816900     1XA   0  0.00000  0.00000 CUBT H8     22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.663700   -6.041300   13.942900     1XA   0  0.00000  0.00000 CUBT H9     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.499800   -7.097600   13.196200     1XA   0  0.00000  0.00000 CUBT H10    24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.839100   -7.276300   14.931300     1XA   0  0.00000  0.00000 CUBT H11    25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.254600   -7.899500   13.616300     1XA   0  0.00000  0.00000 CUBT H12    26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.385900   -6.864100   12.160800     1XA   0  0.00000  0.00000 CUBT H13    27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.844400   -7.037400   13.009200     1XA   0  0.00000  0.00000 CUBT H14    28
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.020900   -2.734700   16.318100     1XA   0  0.15000  0.15000 CUBT H15    29
   27    [CUCDAF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    21 1     4 1     0 0     0 0     0 0     0 0   -8.783900   -3.184500   11.643200     1XA   0 -0.68000 -0.68000 CUCD O1      1
  16     6 1     5 1     0 0     0 0     0 0     0 0   -6.371600   -3.054300   13.420900     1XA   0 -0.29600 -0.29600 CUCD O2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0   -6.677700   -4.876700   16.343500     1XA   0 -0.57000 -0.57000 CUCD O3      3
   3     1 1    14 1    12 1     5 1     0 0     0 0   -8.500100   -4.124600   12.676700     1XA   0  0.51850  0.51850 CUCD C1      4
   3     2 1     4 1    16 1     6 1     0 0     0 0   -6.997200   -4.173300   12.774900     1XA   0 -0.04700 -0.04700 CUCD C2      5
   3     2 1     5 1    17 1     7 1     0 0     0 0   -6.325200   -4.331500   14.097100     1XA   0  0.04800  0.04800 CUCD C3      6
   2     3 2     6 1    13 1     0 0     0 0     0 0   -7.149500   -4.417800   15.312000     1XA   0  0.48380  0.48380 CUCD C4      7
   2    18 1    13 1     9 2     0 0     0 0     0 0   -9.189000   -3.650900   16.448400     1XA   0 -0.15000 -0.15000 CUCD C5      8
   2     8 2    19 1    10 1     0 0     0 0     0 0  -10.478800   -3.141600   16.458099     1XA   0 -0.15000 -0.15000 CUCD C6      9
   2     9 1    20 1    11 2     0 0     0 0     0 0  -11.133500   -2.910900   15.253400     1XA   0 -0.15000 -0.15000 CUCD C7     10
   2    10 2    15 1    12 1     0 0     0 0     0 0  -10.522900   -3.202600   14.016300     1XA   0 -0.14350 -0.14350 CUCD C8     11
   2     4 1    11 1    13 2     0 0     0 0     0 0   -9.196500   -3.719700   13.986200     1XA   0 -0.14350 -0.14350 CUCD C9     12
   2     7 1     8 1    12 2     0 0     0 0     0 0   -8.549200   -3.927700   15.231200     1XA   0  0.08620  0.08620 CUCD C10    13
   3     4 1    24 1    23 1    22 1     0 0     0 0   -9.000200   -5.506300   12.228000     1XA   0  0.00000  0.00000 CUCD C11    14
   3    11 1    27 1    26 1    25 1     0 0     0 0  -11.327900   -2.893200   12.777500     1XA   0  0.14350  0.14350 CUCD C12    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.515500   -4.558200   11.885400     1XA   0  0.10000  0.10000 CUCD H2     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.369200   -4.839100   14.129800     1XA   0  0.10000  0.10000 CUCD H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.674200   -3.819700   17.392799     1XA   0  0.15000  0.15000 CUCD H5     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.971100   -2.917100   17.400900     1XA   0  0.15000  0.15000 CUCD H6     19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.142200   -2.500300   15.282800     1XA   0  0.15000  0.15000 CUCD H7     20
  42     1 1     0 0     0 0     0 0     0 0     0 0   -8.465700   -2.323200   11.971000     1XA   0  0.40000  0.40000 CUCD H101   21
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.084300   -5.530500   12.083500     1XA   0  0.00000  0.00000 CUCD H111   22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.556500   -5.787100   11.265200     1XA   0  0.00000  0.00000 CUCD H112   23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.742200   -6.283100   12.957100     1XA   0  0.00000  0.00000 CUCD H113   24
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.965800   -1.970100   12.314600     1XA   0  0.00000  0.00000 CUCD H121   25
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.295100   -3.710400   12.054500     1XA   0  0.00000  0.00000 CUCD H122   26
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.386800   -2.745800   13.019300     1XA   0  0.00000  0.00000 CUCD H123   27
   29    [CUCHOX,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     9 1    16 1     0 0     0 0     0 0     0 0   -7.290600   -6.578500   14.654300     1XA   0 -0.68000 -0.68000 UNCH O2      1
   3    11 1    24 1    25 1    26 1     0 0     0 0  -10.423700   -2.317000   12.558400     1XA   0  0.06100  0.06100 UNCH C10     2
  15     8 2     0 0     0 0     0 0     0 0     0 0   -7.903600   -2.406800   14.610000     1XA   0 -0.57000 -0.57000 UNCH O3      3
   2     6 1     7 1    14 2     0 0     0 0     0 0   -9.923000   -5.334400   12.659200     1XA   0  0.50900  0.50900 UNCH C2      4
  15    11 2     0 0     0 0     0 0     0 0     0 0  -11.391500   -2.753800   14.711400     1XA   0 -0.57000 -0.57000 UNCH O4      5
   3     4 1    10 1    11 1    12 1     0 0     0 0  -10.004700   -4.473500   13.869700     1XA   0  0.00000  0.00000 UNCH C1      6
   3     4 1     9 1    19 1    20 1     0 0     0 0   -8.663200   -6.159800   12.674400     1XA   0  0.06100  0.06100 UNCH C3      7
   2     3 2    10 1    15 1     0 0     0 0     0 0   -8.077500   -3.425400   15.267400     1XA   0  0.50900  0.50900 UNCH C7      8
   3     1 1     7 1    10 1    13 1     0 0     0 0   -7.791400   -5.552900   13.797600     1XA   0  0.37500  0.37500 UNCH C4      9
   3     6 1     8 1     9 1    12 1     0 0     0 0   -8.685600   -4.626200   14.618700     1XA   0 -0.09500 -0.09500 UNCH C5     10
   2     2 1     5 2     6 1     0 0     0 0     0 0  -10.672000   -3.136400   13.793500     1XA   0  0.50900  0.50900 UNCH C9     11
   3     6 1    10 1    17 1    18 1     0 0     0 0   -9.969100   -5.180700   15.217200     1XA   0 -0.20000 -0.20000 UNCH C6     12
   3     9 1    21 1    22 1    23 1     0 0     0 0   -6.579300   -4.843900   13.190400     1XA   0  0.00000  0.00000 UNCH C11    13
  15     4 2     0 0     0 0     0 0     0 0     0 0  -10.799100   -5.385900   11.812100     1XA   0 -0.57000 -0.57000 UNCH O1     14
   3     8 1    27 1    28 1    29 1     0 0     0 0   -7.711200   -3.555800   16.716400     1XA   0  0.06100  0.06100 UNCH C8     15
  42     1 1     0 0     0 0     0 0     0 0     0 0   -8.020500   -7.156700   14.933300     1XA   0  0.40000  0.40000 UNCH H2     16
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.415800   -4.673800   16.068701     1XA   0  0.10000  0.10000 UNCH H61    17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.142600   -6.250600   15.240100     1XA   0  0.10000  0.10000 UNCH H62    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.930500   -7.201400   12.880000     1XA   0  0.00000  0.00000 UNCH H31    19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.184500   -6.100300   11.692200     1XA   0  0.00000  0.00000 UNCH H32    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.913100   -4.456200   13.969500     1XA   0  0.00000  0.00000 UNCH H111   21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.977100   -5.544500   12.600100     1XA   0  0.00000  0.00000 UNCH H112   22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.876600   -4.012300   12.543000     1XA   0  0.00000  0.00000 UNCH H113   23
  41     2 1     0 0     0 0     0 0     0 0     0 0  -10.491300   -1.255200   12.811100     1XA   0  0.00000  0.00000 UNCH H101   24
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.173700   -2.559800   11.802100     1XA   0  0.00000  0.00000 UNCH H102   25
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.422800   -2.509000   12.163100     1XA   0  0.00000  0.00000 UNCH H103   26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.910000   -2.850000   16.952101     1XA   0  0.00000  0.00000 UNCH H81    27
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.350800   -4.566100   16.926800     1XA   0  0.00000  0.00000 UNCH H82    28
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.584000   -3.335900   17.335600     1XA   0  0.00000  0.00000 UNCH H83    29
   25    [CUCHUD,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     7 1     0 0     0 0     0 0     0 0   -8.531000   -4.679900   13.845700     1XA   0 -0.15750 -0.15750 UNCH S1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0   -8.685700   -2.951300   13.965700     1XA   0 -0.09560 -0.09560 UNCH C2      2
   2     2 2     4 1    13 1     0 0     0 0     0 0   -8.337600   -2.011000   14.918700     1XA   0  0.30620  0.30620 UNCH C3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -8.706300   -0.734900   14.519500     1XA   0 -0.56530 -0.56530 UNCH N4      4
   2     4 2     6 1    18 1     0 0     0 0     0 0   -9.274500   -0.902100   13.347300     1XA   0  0.03650  0.03650 UNCH C5      5
  25     2 1     5 1    16 1     0 0     0 0     0 0   -9.282600   -2.218200   12.966500     1XA   0  0.04760  0.04760 UNCH N6      6
   2     1 1     8 2    12 1     0 0     0 0     0 0   -9.176100   -5.179100   15.442400     1XA   0  0.41150  0.41150 UNCH C7      7
  25     7 2     9 1     0 0     0 0     0 0     0 0  -10.126500   -4.381500   15.998000     1XA   0 -0.62000 -0.62000 UNCH N8      8
   2     8 1    10 2    19 1     0 0     0 0     0 0  -10.598900   -4.732300   17.213499     1XA   0  0.16000  0.16000 UNCH C9      9
   2     9 2    11 1    20 1     0 0     0 0     0 0  -10.180900   -5.854700   17.907900     1XA   0 -0.15000 -0.15000 UNCH C10    10
   2    10 1    12 2    21 1     0 0     0 0     0 0   -9.219300   -6.673700   17.324499     1XA   0 -0.15000 -0.15000 UNCH C11    11
   2     7 1    11 2    17 1     0 0     0 0     0 0   -8.708100   -6.336100   16.073900     1XA   0  0.08250  0.08250 UNCH C12    12
  31     3 1    14 1    15 2     0 0     0 0     0 0   -7.660300   -2.198800   16.178699     1XA   0  0.96100  0.96100 UNCH N13    13
  18    13 1     0 0     0 0     0 0     0 0     0 0   -6.835400   -3.122500   16.252399     1XA   0 -0.52000 -0.52000 UNCH O14    14
  15    13 2     0 0     0 0     0 0     0 0     0 0   -7.933400   -1.411000   17.096600     1XA   0 -0.52000 -0.52000 UNCH O15    15
   3     6 1    22 1    23 1    24 1     0 0     0 0   -9.851800   -2.706200   11.732300     1XA   0  0.25560  0.25560 UNCH C16    16
  16    12 1    25 1     0 0     0 0     0 0     0 0   -7.763500   -7.133800   15.489400     1XA   0 -0.53250 -0.53250 UNCH O17    17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.694100   -0.111900   12.736700     1XA   0  0.15000  0.15000 UNCH H5     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.346400   -4.062500   17.630501     1XA   0  0.15000  0.15000 UNCH H9     19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.595400   -6.085400   18.883400     1XA   0  0.15000  0.15000 UNCH H10    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.883300   -7.560400   17.852301     1XA   0  0.15000  0.15000 UNCH H11    21
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.066700   -3.202600   11.156400     1XA   0  0.00000  0.00000 UNCH H161   22
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.662800   -3.399300   11.970100     1XA   0  0.00000  0.00000 UNCH H162   23
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.248800   -1.866200   11.155900     1XA   0  0.00000  0.00000 UNCH H163   24
  42    17 1     0 0     0 0     0 0     0 0     0 0   -7.454200   -7.789500   16.135401     1XA   0  0.45000  0.45000 UNCH H17    25
   23    [CUDJAM,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    13 2     0 0     0 0     0 0     0 0     0 0   -6.607000   -3.004700   11.794200     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16     6 1    14 1     0 0     0 0     0 0     0 0  -10.430700   -7.093900   13.727500     1XA   0 -0.33700 -0.33700 UNCH O2      2
  16     5 1    15 1     0 0     0 0     0 0     0 0   -9.218700   -2.520200   17.068001     1XA   0 -0.33700 -0.33700 UNCH O3      3
  25     9 1    10 1    11 1     0 0     0 0     0 0   -8.692000   -5.018900   13.691000     1XA   0 -0.38800 -0.38800 UNCH N1      4
  25     3 1     8 2     0 0     0 0     0 0     0 0   -8.899600   -3.535200   16.158001     1XA   0 -0.51300 -0.51300 UNCH N2      5
  25     2 1     9 2     0 0     0 0     0 0     0 0  -10.683800   -6.051600   14.629100     1XA   0 -0.51300 -0.51300 UNCH N3      6
  25    13 1    16 1    17 1     0 0     0 0     0 0   -6.636500   -2.957000   14.070100     1XA   0 -0.80000 -0.80000 UNCH N4      7
   2     5 2     9 1    12 1     0 0     0 0     0 0   -9.967900   -3.972900   15.550400     1XA   0  0.38900  0.38900 UNCH C1      8
   2     4 1     6 2     8 1     0 0     0 0     0 0   -9.791400   -5.107100   14.534300     1XA   0  0.50000  0.50000 UNCH C2      9
   3     4 1    11 1    18 1    19 1     0 0     0 0   -8.850600   -5.134400   12.250100     1XA   0 -0.03100 -0.03100 UNCH C3     10
   3     4 1    10 1    13 1    20 1     0 0     0 0   -8.539800   -3.799300   12.890500     1XA   0  0.06900  0.06900 UNCH C4     11
   3     8 1    21 1    22 1    23 1     0 0     0 0  -11.370200   -3.473300   15.770700     1XA   0  0.06100  0.06100 UNCH C5     12
   2     1 2     7 1    11 1     0 0     0 0     0 0   -7.179000   -3.229600   12.850400     1XA   0  0.63000  0.63000 UNCH C6     13
  42     2 1     0 0     0 0     0 0     0 0     0 0  -11.098000   -7.758800   13.979400     1XA   0  0.40000  0.40000 UNCH H2     14
  42     3 1     0 0     0 0     0 0     0 0     0 0   -8.372500   -2.363400   17.528000     1XA   0  0.40000  0.40000 UNCH H3     15
  43     7 1     0 0     0 0     0 0     0 0     0 0   -5.671900   -2.661800   14.113400     1XA   0  0.37000  0.37000 UNCH H14    16
  43     7 1     0 0     0 0     0 0     0 0     0 0   -7.102400   -3.260500   14.921500     1XA   0  0.37000  0.37000 UNCH H24    17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.855500   -5.317000   11.897600     1XA   0  0.10000  0.10000 UNCH H13    18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.051300   -5.685500   11.775500     1XA   0  0.10000  0.10000 UNCH H23    19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.350500   -3.081900   12.930600     1XA   0  0.10000  0.10000 UNCH H4     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.003100   -3.711500   14.911400     1XA   0  0.00000  0.00000 UNCH H15    21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.783700   -3.947700   16.664600     1XA   0  0.00000  0.00000 UNCH H25    22
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.377800   -2.387800   15.899000     1XA   0  0.00000  0.00000 UNCH H35    23
   35    [CUDNEU,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     4 1     5 1     6 1     7 1     0 0     0 0   -8.406600   -6.259600   13.665700     1XA   0  0.32200  0.32200 UNCH SI1     1
  16     7 1    13 1     0 0     0 0     0 0     0 0   -9.006500   -4.419400   15.909700     1XA   0 -0.56000 -0.56000 UNCH O1      2
  16    12 1    14 1     0 0     0 0     0 0     0 0   -9.967000   -3.754000   12.332500     1XA   0 -0.68000 -0.68000 UNCH O2      3
   3     1 1    15 1    16 1    17 1     0 0     0 0   -9.998100   -7.199800   13.352600     1XA   0 -0.08050 -0.08050 UNCH C1      4
   3     1 1    18 1    19 1    20 1     0 0     0 0   -7.343200   -7.133900   14.943000     1XA   0 -0.08050 -0.08050 UNCH C2      5
   3     1 1    21 1    22 1    23 1     0 0     0 0   -7.452600   -6.041700   12.066300     1XA   0 -0.08050 -0.08050 UNCH C3      6
   3     1 1     2 1     8 1    12 1     0 0     0 0   -8.882900   -4.378600   14.460500     1XA   0  0.19950  0.19950 UNCH C4      7
   3     7 1     9 1    24 1    25 1     0 0     0 0   -7.659300   -3.448300   14.194500     1XA   0  0.00000  0.00000 UNCH C5      8
   3     8 1    10 1    26 1    27 1     0 0     0 0   -7.929500   -2.012400   14.655200     1XA   0  0.00000  0.00000 UNCH C6      9
   3     9 1    11 1    28 1    29 1     0 0     0 0   -9.190400   -1.437800   14.016500     1XA   0  0.00000  0.00000 UNCH C7     10
   3    10 1    12 1    30 1    31 1     0 0     0 0  -10.405100   -2.342500   14.228700     1XA   0  0.00000  0.00000 UNCH C8     11
   3     3 1     7 1    11 1    32 1     0 0     0 0  -10.141500   -3.779400   13.752200     1XA   0  0.28000  0.28000 UNCH C9     12
   3     2 1    33 1    34 1    35 1     0 0     0 0  -10.146300   -5.062200   16.456900     1XA   0  0.28000  0.28000 UNCH C10    13
  42     3 1     0 0     0 0     0 0     0 0     0 0  -10.753400   -3.330800   11.946200     1XA   0  0.40000  0.40000 UNCH H1     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.778600   -8.190700   12.943300     1XA   0  0.00000  0.00000 UNCH H11    15
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.627600   -6.670000   12.631800     1XA   0  0.00000  0.00000 UNCH H12    16
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.572300   -7.336400   14.272200     1XA   0  0.00000  0.00000 UNCH H13    17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.892000   -7.273800   15.878500     1XA   0  0.00000  0.00000 UNCH H21    18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.442200   -6.551800   15.157300     1XA   0  0.00000  0.00000 UNCH H22    19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.036200   -8.118100   14.576900     1XA   0  0.00000  0.00000 UNCH H23    20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.235200   -7.016000   11.618100     1XA   0  0.00000  0.00000 UNCH H31    21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.025600   -5.456900   11.341500     1XA   0  0.00000  0.00000 UNCH H32    22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.500200   -5.534000   12.243900     1XA   0  0.00000  0.00000 UNCH H33    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.404200   -3.426500   13.128300     1XA   0  0.00000  0.00000 UNCH H51    24
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.777500   -3.819000   14.732800     1XA   0  0.00000  0.00000 UNCH H52    25
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.070700   -1.380400   14.401300     1XA   0  0.00000  0.00000 UNCH H61    26
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.027600   -1.984100   15.747100     1XA   0  0.00000  0.00000 UNCH H62    27
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.394800   -0.446100   14.436000     1XA   0  0.00000  0.00000 UNCH H71    28
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.020600   -1.295700   12.942200     1XA   0  0.00000  0.00000 UNCH H72    29
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.252900   -1.917700   13.677900     1XA   0  0.00000  0.00000 UNCH H81    30
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.677200   -2.339400   15.290200     1XA   0  0.00000  0.00000 UNCH H82    31
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.027700   -4.390400   13.953400     1XA   0  0.00000  0.00000 UNCH H91    32
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.193700   -6.113300   16.170601     1XA   0  0.00000  0.00000 UNCH H101   33
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.060600   -5.019600   17.546700     1XA   0  0.00000  0.00000 UNCH H102   34
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.069800   -4.549200   16.179701     1XA   0  0.00000  0.00000 UNCH H103   35
   17    [CUDPAS,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2     6 1     0 0     0 0     0 0     0 0   -8.650000   -7.028200   14.668500     1XA   0 -0.62000 -0.62000 CUDP N1      1
   2     1 2     3 1    14 1     0 0     0 0     0 0   -8.429500   -6.167200   15.685700     1XA   0  0.16000  0.16000 CUDP C2      2
   2     2 1     4 2    15 1     0 0     0 0     0 0   -8.461700   -4.792000   15.548900     1XA   0 -0.15000 -0.15000 CUDP C3      3
   2     3 2     5 1     8 1     0 0     0 0     0 0   -8.720400   -4.253100   14.285100     1XA   0  0.08620  0.08620 CUDP C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0   -8.919800   -5.109700   13.203600     1XA   0  0.08250  0.08250 CUDP C5      5
   2     1 1     5 2    16 1     0 0     0 0     0 0   -8.879000   -6.474800   13.452800     1XA   0  0.16000  0.16000 CUDP C6      6
  16     5 1    17 1     0 0     0 0     0 0     0 0   -9.133300   -4.722400   11.911600     1XA   0 -0.53250 -0.53250 CUDP O7      7
   2     4 1     9 2    11 1     0 0     0 0     0 0   -8.808100   -2.791800   14.169900     1XA   0  0.52880  0.52880 CUDP C8      8
  25     8 2    10 1     0 0     0 0     0 0     0 0   -8.014000   -1.818800   14.507800     1XA   0 -0.80000 -0.80000 CUDP N9      9
  18     9 1     0 0     0 0     0 0     0 0     0 0   -6.808200   -2.194900   15.037200     1XA   0 -0.65000 -0.65000 CUDP O10    10
  31     8 1    12 1    13 2     0 0     0 0     0 0  -10.027400   -2.252200   13.558500     1XA   0  0.87500  0.87500 CUDP N11    11
  18    11 1     0 0     0 0     0 0     0 0     0 0  -11.023100   -2.116700   14.290200     1XA   0 -0.52000 -0.52000 CUDP O12    12
  15    11 2     0 0     0 0     0 0     0 0     0 0  -10.002800   -2.093500   12.322400     1XA   0 -0.52000 -0.52000 CUDP O13    13
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.220500   -6.624000   16.648300     1XA   0  0.15000  0.15000 CUDP H1     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.275900   -4.142500   16.399799     1XA   0  0.15000  0.15000 CUDP H2     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.029100   -7.185200   12.645200     1XA   0  0.15000  0.15000 CUDP H3     16
  42     7 1     0 0     0 0     0 0     0 0     0 0   -8.977600   -3.761700   11.804300     1XA   0  0.45000  0.45000 CUDP H4     17
   25    [CUDPOG,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0  -11.557900   -5.009300   15.103100     1XA   0 -0.38000 -0.38000 UNCH S1      1
  25     5 1     6 1     9 1     0 0     0 0     0 0   -8.993700   -3.975200   15.299700     1XA   0 -0.47710 -0.47710 UNCH N1      2
  25     4 2     5 1     0 0     0 0     0 0     0 0  -10.388200   -3.587100   17.052099     1XA   0 -0.21100 -0.21100 UNCH N3      3
  25     3 2     6 1     0 0     0 0     0 0     0 0   -9.354500   -2.919900   17.299500     1XA   0 -0.24600 -0.24600 UNCH N4      4
   2     1 2     2 1     3 1     0 0     0 0     0 0  -10.268000   -4.206100   15.821600     1XA   0  0.65100  0.65100 UNCH C2      5
   3     2 1     4 1     7 1     8 1     0 0     0 0   -8.415000   -2.968900   16.152000     1XA   0  0.54610  0.54610 UNCH C5      6
   3     6 1    23 1    24 1    25 1     0 0     0 0   -7.044200   -3.330700   16.731701     1XA   0  0.00000  0.00000 UNCH C6      7
   3     6 1    20 1    21 1    22 1     0 0     0 0   -8.436400   -1.551500   15.558700     1XA   0  0.00000  0.00000 UNCH C7      8
   2     2 1    10 2    14 1     0 0     0 0     0 0   -8.318800   -4.638600   14.233500     1XA   0  0.11700  0.11700 UNCH C8      9
   2     9 2    11 1    15 1     0 0     0 0     0 0   -8.613900   -5.968300   13.897200     1XA   0 -0.15000 -0.15000 UNCH C9     10
   2    10 1    12 2    16 1     0 0     0 0     0 0   -7.942100   -6.633700   12.863900     1XA   0 -0.15000 -0.15000 UNCH C10    11
   2    11 2    13 1    17 1     0 0     0 0     0 0   -6.945200   -5.984900   12.148200     1XA   0 -0.15000 -0.15000 UNCH C11    12
   2    12 1    14 2    18 1     0 0     0 0     0 0   -6.615600   -4.676400   12.475900     1XA   0 -0.15000 -0.15000 UNCH C12    13
   2     9 1    13 2    19 1     0 0     0 0     0 0   -7.290600   -4.016400   13.511500     1XA   0 -0.15000 -0.15000 UNCH C13    14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.339600   -6.549800   14.457100     1XA   0  0.15000  0.15000 UNCH H9     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.197400   -7.664700   12.630900     1XA   0  0.15000  0.15000 UNCH H10    16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.423400   -6.498900   11.345500     1XA   0  0.15000  0.15000 UNCH H11    17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.833100   -4.160700   11.924500     1XA   0  0.15000  0.15000 UNCH H12    18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.991000   -2.995200   13.704200     1XA   0  0.15000  0.15000 UNCH H13    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.218300   -0.804200   16.331301     1XA   0  0.00000  0.00000 UNCH H61    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.422700   -1.310700   15.144500     1XA   0  0.00000  0.00000 UNCH H62    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.703200   -1.408400   14.763500     1XA   0  0.00000  0.00000 UNCH H63    22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.751700   -2.622400   17.515800     1XA   0  0.00000  0.00000 UNCH H71    23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.059500   -4.329000   17.184799     1XA   0  0.00000  0.00000 UNCH H72    24
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.255800   -3.321500   15.974000     1XA   0  0.00000  0.00000 UNCH H73    25
   11    [CUDREY,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     4 1     0 0     0 0     0 0     0 0   -9.471300   -5.309000   13.587000     1XA   0 -0.13300 -0.13300 CUDR S1      1
  25     7 1     5 1     4 2     0 0     0 0     0 0   -8.307300   -3.569900   15.051400     1XA   0 -0.68300 -0.68300 CUDR N1      2
  25    11 1    10 1     4 1     0 0     0 0     0 0  -10.625200   -3.655700   15.349200     1XA   0 -0.73200 -0.73200 CUDR N2      3
   2     1 1     2 2     3 1     0 0     0 0     0 0   -9.513700   -4.064700   14.778000     1XA   0  0.82500  0.82500 CUDR C1      4
   2     2 1     8 1     6 2     0 0     0 0     0 0   -7.296700   -4.167200   14.317500     1XA   0  0.18300  0.18300 CUDR C2      5
   2     1 1     5 2     9 1     0 0     0 0     0 0   -7.761100   -5.141700   13.466200     1XA   0 -0.11000 -0.11000 CUDR C3      6
  43     2 1     0 0     0 0     0 0     0 0     0 0   -8.171400   -2.829200   15.734000     1XA   0  0.45000  0.45000 CUDR H1      7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.260500   -3.866300   14.434300     1XA   0  0.15000  0.15000 CUDR H2      8
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.193700   -5.761600   12.783400     1XA   0  0.15000  0.15000 CUDR H3      9
  43     3 1     0 0     0 0     0 0     0 0     0 0  -10.610000   -2.924500   16.042500     1XA   0  0.45000  0.45000 CUDR H4     10
  43     3 1     0 0     0 0     0 0     0 0     0 0  -11.481600   -4.109400   15.057600     1XA   0  0.45000  0.45000 CUDR H5     11
   37    [CUFFAK,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    10 1    15 1     0 0     0 0     0 0     0 0  -12.103200   -1.475000   18.571501     1XA   0 -0.53250 -0.53250 UNCH O1      1
   2     4 2    28 1    37 1     0 0     0 0     0 0   -6.683200   -7.255400   15.827300     1XA   0 -0.15000 -0.15000 UNCH C17     2
  16    12 1    31 1     0 0     0 0     0 0     0 0   -6.916200   -0.479400   10.868100     1XA   0 -0.53250 -0.53250 UNCH O2      3
   2     2 2     6 1    30 1     0 0     0 0     0 0   -6.354700   -5.942700   16.206301     1XA   0 -0.15000 -0.15000 UNCH C18     4
  16    11 1    34 1     0 0     0 0     0 0     0 0   -8.962500   -1.370100   15.009200     1XA   0 -0.16500 -0.16500 UNCH O3      5
   2     4 1    32 1    35 2     0 0     0 0     0 0   -7.147800   -4.862500   15.805400     1XA   0 -0.15000 -0.15000 UNCH C19     6
  16     8 1    23 1     0 0     0 0     0 0     0 0  -10.180400   -5.099800   13.743900     1XA   0 -0.43000 -0.43000 UNCH O4      7
   2     7 1     9 2    36 1     0 0     0 0     0 0   -9.783200   -6.401100   13.850100     1XA   0  0.63380  0.63380 UNCH C20     8
  15     8 2     0 0     0 0     0 0     0 0     0 0  -10.329900   -7.366900   13.357300     1XA   0 -0.57000 -0.57000 UNCH O5      9
  42     1 1     0 0     0 0     0 0     0 0     0 0  -11.846300   -0.538200   18.582800     1XA   0  0.45000  0.45000 UNCH H1     10
   2     5 1    13 2    21 1     0 0     0 0     0 0   -9.849200   -2.112800   15.751700     1XA   0  0.08250  0.08250 UNCH C1     11
  42     3 1     0 0     0 0     0 0     0 0     0 0   -6.685100   -0.910400   10.028700     1XA   0  0.45000  0.45000 UNCH H2     12
   2    11 2    14 1    15 1     0 0     0 0     0 0  -10.511600   -1.426400   16.773600     1XA   0 -0.15000 -0.15000 UNCH C2     13
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.304100   -0.372500   16.928400     1XA   0  0.15000  0.15000 UNCH H3     14
   2     1 1    13 1    17 2     0 0     0 0     0 0  -11.429600   -2.103400   17.566799     1XA   0  0.08250  0.08250 UNCH C3     15
  41    17 1     0 0     0 0     0 0     0 0     0 0  -12.412700   -3.968500   17.983101     1XA   0  0.15000  0.15000 UNCH H4     16
   2    15 2    16 1    19 1     0 0     0 0     0 0  -11.690500   -3.450900   17.357201     1XA   0 -0.15000 -0.15000 UNCH C4     17
  41    19 1     0 0     0 0     0 0     0 0     0 0  -11.236600   -5.193300   16.197901     1XA   0  0.15000  0.15000 UNCH H5     18
   2    17 1    18 1    21 2     0 0     0 0     0 0  -11.020700   -4.136700   16.342199     1XA   0 -0.15000 -0.15000 UNCH C5     19
  41    27 1     0 0     0 0     0 0     0 0     0 0   -8.341800   -4.672900   11.863400     1XA   0  0.15000  0.15000 UNCH H6     20
   2    11 1    19 2    23 1     0 0     0 0     0 0  -10.085800   -3.473800   15.525200     1XA   0 -0.14350 -0.14350 UNCH C6     21
  41    29 1     0 0     0 0     0 0     0 0     0 0   -7.302700   -3.070500   10.329300     1XA   0  0.15000  0.15000 UNCH H7     22
   3     7 1    21 1    25 1    35 1     0 0     0 0   -9.291500   -4.190700   14.450500     1XA   0  0.71050  0.71050 UNCH C7     23
  41    33 1     0 0     0 0     0 0     0 0     0 0   -7.819700    0.069600   13.221700     1XA   0  0.15000  0.15000 UNCH H8     24
   2    23 1    27 2    34 1     0 0     0 0     0 0   -8.693900   -3.223800   13.445700     1XA   0 -0.14350 -0.14350 UNCH C8     25
  41    37 1     0 0     0 0     0 0     0 0     0 0   -8.079000   -8.509800   14.739900     1XA   0  0.15000  0.15000 UNCH H9     26
   2    20 1    25 2    29 1     0 0     0 0     0 0   -8.237900   -3.636300   12.178600     1XA   0 -0.15000 -0.15000 UNCH C9     27
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.054500   -8.082800   16.149599     1XA   0  0.15000  0.15000 UNCH H10    28
   2    22 1    27 1    31 2     0 0     0 0     0 0   -7.643300   -2.726000   11.301100     1XA   0 -0.15000 -0.15000 UNCH C10    29
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.473200   -5.765800   16.819799     1XA   0  0.15000  0.15000 UNCH H11    30
   2     3 1    29 2    33 1     0 0     0 0     0 0   -7.495400   -1.400100   11.689600     1XA   0  0.08250  0.08250 UNCH C11    31
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.888700   -3.849600   16.102400     1XA   0  0.15000  0.15000 UNCH H12    32
   2    24 1    31 1    34 2     0 0     0 0     0 0   -7.937600   -0.971000   12.933900     1XA   0 -0.15000 -0.15000 UNCH C12    33
   2     5 1    25 1    33 2     0 0     0 0     0 0   -8.543200   -1.879500   13.804100     1XA   0  0.08250  0.08250 UNCH C13    34
   2     6 2    23 1    36 1     0 0     0 0     0 0   -8.266500   -5.119200   15.024600     1XA   0 -0.14350 -0.14350 UNCH C14    35
   2     8 1    35 1    37 2     0 0     0 0     0 0   -8.575200   -6.414300   14.660800     1XA   0  0.08620  0.08620 UNCH C15    36
   2     2 1    26 1    36 2     0 0     0 0     0 0   -7.809600   -7.502600   15.042100     1XA   0 -0.15000 -0.15000 UNCH C16    37
   30    [CUGBEL,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    10 1    11 1     0 0     0 0     0 0   -9.582000   -4.434200   15.587600     1XA   0  0.18570  0.18570 UNCH C1      1
   2     1 2     3 1    14 1     0 0     0 0     0 0   -9.048200   -3.607400   14.667500     1XA   0  0.06500  0.06500 UNCH C2      2
   2     2 1     4 1     8 2     0 0     0 0     0 0   -7.654900   -3.811900   14.249900     1XA   0 -0.13820 -0.13820 UNCH C3      3
   3     3 1     5 1    17 1    18 1     0 0     0 0   -7.080700   -2.918200   13.169800     1XA   0  0.13820  0.13820 UNCH C4      4
   3     4 1     6 1    19 1    20 1     0 0     0 0   -5.749800   -3.416600   12.598400     1XA   0  0.00000  0.00000 UNCH C5      5
   3     5 1     7 1    21 1    22 1     0 0     0 0   -4.821200   -3.898600   13.704400     1XA   0  0.00000  0.00000 UNCH C6      6
   3     6 1     8 1    23 1    24 1     0 0     0 0   -5.463200   -5.037700   14.496600     1XA   0  0.13820  0.13820 UNCH C7      7
   2     3 2     7 1     9 1     0 0     0 0     0 0   -6.908400   -4.782100   14.823800     1XA   0 -0.12380 -0.12380 UNCH C8      8
   2     8 1    10 1    16 2     0 0     0 0     0 0   -7.516700   -5.664300   15.868100     1XA   0  0.61560  0.61560 UNCH C9      9
  25     1 1     9 1    25 1     0 0     0 0     0 0   -8.828900   -5.416300   16.167101     1XA   0 -0.53900 -0.53900 UNCH N10    10
  16     1 1    12 1     0 0     0 0     0 0     0 0  -10.862300   -4.311100   16.072500     1XA   0 -0.35670 -0.35670 UNCH O11    11
   3    11 1    13 1    26 1    27 1     0 0     0 0  -11.739300   -5.283400   15.491400     1XA   0  0.28000  0.28000 UNCH C12    12
   3    12 1    28 1    29 1    30 1     0 0     0 0  -13.144800   -5.006900   15.990700     1XA   0  0.00000  0.00000 UNCH C13    13
   1     2 1    15 3     0 0     0 0     0 0     0 0   -9.832500   -2.551900   14.111000     1XA   0  0.49210  0.49210 UNCH C14    14
  24    14 3     0 0     0 0     0 0     0 0     0 0  -10.454000   -1.696800   13.630800     1XA   0 -0.55710 -0.55710 UNCH N15    15
  15     9 2     0 0     0 0     0 0     0 0     0 0   -6.884100   -6.557000   16.419500     1XA   0 -0.57000 -0.57000 UNCH O16    16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.935300   -1.913800   13.588100     1XA   0  0.00000  0.00000 UNCH H4     17
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.782900   -2.824900   12.332500     1XA   0  0.00000  0.00000 UNCH H41    18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.270800   -2.612800   12.028000     1XA   0  0.00000  0.00000 UNCH H5     19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.936500   -4.238100   11.894900     1XA   0  0.00000  0.00000 UNCH H51    20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.869700   -4.236100   13.278300     1XA   0  0.00000  0.00000 UNCH H6     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.590800   -3.063500   14.378300     1XA   0  0.00000  0.00000 UNCH H61    22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.396300   -5.966400   13.916300     1XA   0  0.00000  0.00000 UNCH H7     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -4.882200   -5.187000   15.414400     1XA   0  0.00000  0.00000 UNCH H71    24
  43    10 1     0 0     0 0     0 0     0 0     0 0   -9.237700   -5.983400   16.897800     1XA   0  0.37000  0.37000 UNCH H10    25
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.718500   -5.209700   14.397300     1XA   0  0.00000  0.00000 UNCH H12    26
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.436200   -6.293500   15.791200     1XA   0  0.00000  0.00000 UNCH H121   27
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.183700   -5.063400   17.083500     1XA   0  0.00000  0.00000 UNCH H13    28
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.460500   -3.996000   15.712000     1XA   0  0.00000  0.00000 UNCH H131   29
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.855300   -5.726200   15.574100     1XA   0  0.00000  0.00000 UNCH H132   30
   23    [CUGGOA,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    12 1     0 0     0 0     0 0     0 0     0 0    1.763400    0.139600    9.288100     1XA   0 -0.29000 -0.29000 CUGG CL2     1
  57    14 1     0 0     0 0     0 0     0 0     0 0    5.655100   -1.106400    6.585600     1XA   0 -0.14000 -0.14000 CUGG CL4     2
  57    15 1     0 0     0 0     0 0     0 0     0 0    4.780400    1.955800    7.959200     1XA   0 -0.29000 -0.29000 CUGG CL5     3
  57    16 1     0 0     0 0     0 0     0 0     0 0    3.535700    0.435900    3.963200     1XA   0 -0.29000 -0.29000 CUGG CL61    4
  57    16 1     0 0     0 0     0 0     0 0     0 0    5.947500    1.798000    4.912800     1XA   0 -0.29000 -0.29000 CUGG CL62    5
  15    11 2     0 0     0 0     0 0     0 0     0 0    1.105800   -0.082000    5.912800     1XA   0 -0.57000 -0.57000 CUGG O11     6
  16    18 1    11 1     0 0     0 0     0 0     0 0   -0.486200   -1.008500    7.150600     1XA   0 -0.65000 -0.65000 CUGG O12     7
  18    10 1     0 0     0 0     0 0     0 0     0 0    2.715200    3.304500    5.812600     1XA   0 -0.52000 -0.52000 CUGG O61     8
  15    10 2     0 0     0 0     0 0     0 0     0 0    3.770000    3.459200    3.904200     1XA   0 -0.52000 -0.52000 CUGG O62     9
  31     8 1     9 2    16 1     0 0     0 0     0 0    3.514600    2.869000    4.968700     1XA   0  0.79980  0.79980 CUGG N6     10
   2     6 2     7 1    12 1     0 0     0 0     0 0    0.809300   -0.708700    6.921100     1XA   0  0.65900  0.65900 CUGG C1     11
   3     1 1    11 1    17 1    13 1     0 0     0 0    1.778100   -1.148400    8.035600     1XA   0  0.48920  0.48920 CUGG C2     12
   2    12 1    19 1    14 2     0 0     0 0     0 0    3.199800   -1.335800    7.517500     1XA   0 -0.28820 -0.28820 CUGG C3     13
   2     2 1    13 2    15 1     0 0     0 0     0 0    4.077600   -0.459900    6.977800     1XA   0  0.00180  0.00180 CUGG C4     14
   3     3 1    14 1    20 1    16 1     0 0     0 0    3.877400    1.026700    6.680000     1XA   0  0.42820  0.42820 CUGG C5     15
   3     4 1     5 1    10 1    15 1     0 0     0 0    4.200300    1.517000    5.239300     1XA   0  0.82020  0.82020 CUGG C6     16
   3    12 1    23 1    22 1    21 1     0 0     0 0    1.295400   -2.447700    8.697200     1XA   0  0.00000  0.00000 CUGG C7     17
  42     7 1     0 0     0 0     0 0     0 0     0 0   -0.977700   -0.609700    6.400300     1XA   0  0.50000  0.50000 CUGG H1     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.559600   -2.360700    7.634500     1XA   0  0.15000  0.15000 CUGG H2     19
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.835700    1.257200    6.903000     1XA   0  0.00000  0.00000 CUGG H3     20
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.206000   -3.253900    7.958900     1XA   0  0.00000  0.00000 CUGG H4     21
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.987500   -2.786000    9.478100     1XA   0  0.00000  0.00000 CUGG H5     22
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.310600   -2.330200    9.164800     1XA   0  0.00000  0.00000 CUGG H6     23
   28    [CUGLOF,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     4 1     6 1     9 1    20 1     0 0     0 0   -9.827300   -3.623100   13.485400     1XA   0  0.00000  0.00000 UNCH C1      1
   3     3 1     7 1     9 1    21 1     0 0     0 0   -7.978000   -4.455900   14.555000     1XA   0  0.00000  0.00000 UNCH C2      2
   3     2 1     4 1    10 1    22 1     0 0     0 0   -7.916600   -2.944400   14.936300     1XA   0  0.00000  0.00000 UNCH C3      3
   3     1 1     3 1     5 1    23 1     0 0     0 0   -9.311500   -2.484300   14.432300     1XA   0  0.00000  0.00000 UNCH C4      4
   3     4 1     6 1     8 1    24 1     0 0     0 0  -10.255100   -3.024600   15.536300     1XA   0  0.00000  0.00000 UNCH C5      5
   3     1 1     5 1     7 1    25 1     0 0     0 0  -10.395800   -4.325800   14.753400     1XA   0  0.00000  0.00000 UNCH C6      6
   3     2 1     6 1     8 1    13 1     0 0     0 0   -9.146100   -4.860800   15.488600     1XA   0  0.24100  0.24100 UNCH C7      7
   3     5 1     7 1    10 1    26 1     0 0     0 0   -9.323100   -3.739900   16.547800     1XA   0  0.00000  0.00000 UNCH C8      8
   3     1 1     2 1    11 1    12 1     0 0     0 0   -8.583800   -4.437100   13.145200     1XA   0  0.48040  0.48040 UNCH C9      9
   3     3 1     8 1    27 1    28 1     0 0     0 0   -8.036600   -2.934600   16.457399     1XA   0  0.00000  0.00000 UNCH C10    10
  31     9 1    14 1    15 2     0 0     0 0     0 0   -8.862500   -5.782000   12.578600     1XA   0  0.79980  0.79980 UNCH N1     11
  31     9 1    16 1    17 2     0 0     0 0     0 0   -7.699700   -3.799200   12.128900     1XA   0  0.79980  0.79980 UNCH N2     12
  31     7 1    18 1    19 2     0 0     0 0     0 0   -9.149400   -6.256000   15.986800     1XA   0  0.79900  0.79900 UNCH N3     13
  18    11 1     0 0     0 0     0 0     0 0     0 0   -8.092700   -6.699500   12.887600     1XA   0 -0.52000 -0.52000 UNCH O1     14
  15    11 2     0 0     0 0     0 0     0 0     0 0   -9.861600   -5.902600   11.859000     1XA   0 -0.52000 -0.52000 UNCH O2     15
  18    12 1     0 0     0 0     0 0     0 0     0 0   -6.483300   -4.015500   12.208700     1XA   0 -0.52000 -0.52000 UNCH O3     16
  15    12 2     0 0     0 0     0 0     0 0     0 0   -8.231200   -3.060000   11.289900     1XA   0 -0.52000 -0.52000 UNCH O4     17
  18    13 1     0 0     0 0     0 0     0 0     0 0   -9.986200   -7.025400   15.505800     1XA   0 -0.52000 -0.52000 UNCH O5     18
  15    13 2     0 0     0 0     0 0     0 0     0 0   -8.307100   -6.543700   16.843000     1XA   0 -0.52000 -0.52000 UNCH O6     19
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.560200   -3.334700   12.729400     1XA   0  0.00000  0.00000 UNCH H1     20
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.039800   -4.992100   14.721400     1XA   0  0.00000  0.00000 UNCH H2     21
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.078000   -2.388500   14.513100     1XA   0  0.00000  0.00000 UNCH H3     22
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.438100   -1.445200   14.128400     1XA   0  0.00000  0.00000 UNCH H4     23
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.144100   -2.474500   15.833800     1XA   0  0.00000  0.00000 UNCH H5     24
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.350600   -4.846200   14.758700     1XA   0  0.00000  0.00000 UNCH H6     25
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.756700   -3.997200   17.514700     1XA   0  0.00000  0.00000 UNCH H7     26
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.195900   -3.433900   16.948700     1XA   0  0.00000  0.00000 UNCH H8     27
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.156600   -1.925500   16.864300     1XA   0  0.00000  0.00000 UNCH H9     28
   23    [CUJYUB10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    10 1     9 1     0 0     0 0     0 0     0 0   -9.963900   -6.314900   14.401500     1XA   0 -0.37100 -0.37100 CUJY S1      1
  16    13 1    12 1     0 0     0 0     0 0     0 0  -11.643300   -4.729100   12.686400     1XA   0 -0.33700 -0.33700 CUJY O1      2
   2    14 1     8 1     4 2     0 0     0 0     0 0   -7.497100   -4.332400   14.792200     1XA   0 -0.15000 -0.15000 CUJY C1      3
   2     3 2    15 1     5 1     0 0     0 0     0 0   -6.485400   -3.611900   15.413000     1XA   0 -0.15000 -0.15000 CUJY C2      4
   2     4 1    16 1     6 2     0 0     0 0     0 0   -6.794700   -2.411700   16.031799     1XA   0 -0.15000 -0.15000 CUJY C3      5
   2     5 2    17 1    11 1     0 0     0 0     0 0   -8.107000   -1.956100   16.024500     1XA   0  0.21100  0.21100 CUJY C4      6
   3    20 1    19 1    18 1    11 1     0 0     0 0  -10.472100   -2.129300   15.493000     1XA   0  0.48800  0.48800 CUJY C5      7
   2     3 1    11 2     9 1     0 0     0 0     0 0   -8.813400   -3.849100   14.808600     1XA   0  0.44720  0.44720 CUJY C6      8
   2     1 1     8 1    12 2     0 0     0 0     0 0   -9.897400   -4.583900   14.096900     1XA   0  0.50480  0.50480 CUJY C7      9
   3     1 1    23 1    22 1    21 1     0 0     0 0  -11.546800   -6.426400   15.265200     1XA   0  0.23000  0.23000 CUJY C8     10
  31     6 1     7 1     8 2     0 0     0 0     0 0   -9.096500   -2.667500   15.431100     1XA   0 -0.21000 -0.21000 CUJY N1     11
  25     2 1     9 2     0 0     0 0     0 0     0 0  -10.696400   -3.915700   13.317500     1XA   0 -0.51300 -0.51300 CUJY N2     12
  42     2 1     0 0     0 0     0 0     0 0     0 0  -12.031700   -4.151500   12.000100     1XA   0  0.40000  0.40000 CUJY H1     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.246800   -5.260000   14.279100     1XA   0  0.15000  0.15000 CUJY H2     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.459900   -3.980100   15.402200     1XA   0  0.15000  0.15000 CUJY H3     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.013400   -1.828200   16.515900     1XA   0  0.15000  0.15000 CUJY H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.373500   -1.014000   16.497900     1XA   0  0.15000  0.15000 CUJY H5     17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.167600   -2.938600   15.727100     1XA   0  0.00000  0.00000 CUJY H6     18
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.691600   -1.648300   14.537300     1XA   0  0.00000  0.00000 CUJY H7     19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.535800   -1.388800   16.295601     1XA   0  0.00000  0.00000 CUJY H8     20
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.661800   -7.435100   15.671200     1XA   0  0.00000  0.00000 CUJY H9     21
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.579500   -5.714200   16.094200     1XA   0  0.00000  0.00000 CUJY H10    22
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.383600   -6.233100   14.590600     1XA   0  0.00000  0.00000 CUJY H11    23
   22    [CULGEV10,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     3 2     4 2    13 1     0 0     0 0   -8.329400   -3.241000   17.170000     1XA   0  1.33280  1.33280 CUKC S1      1
  25     1 1     5 1     6 1     0 0     0 0     0 0   -8.489400   -3.365700   15.474200     1XA   0 -0.45200 -0.45200 CUKC N1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.633600   -3.233300   17.803400     1XA   0 -0.65000 -0.65000 CUKC O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.315800   -4.190200   17.584400     1XA   0 -0.65000 -0.65000 CUKC O2      4
  16     2 1     6 1     0 0     0 0     0 0     0 0   -9.826900   -3.005700   15.156300     1XA   0 -0.06500 -0.06500 CUKC O3      5
   3     2 1     5 1     7 1    14 1     0 0     0 0   -9.452000   -4.395500   15.054600     1XA   0  0.31100  0.31100 CUKC C1      6
   2     6 1     8 2    12 1     0 0     0 0     0 0   -9.341200   -4.988700   13.678000     1XA   0 -0.03200 -0.03200 CUKC C2      7
   2     7 2     9 1    15 1     0 0     0 0     0 0  -10.407700   -4.924100   12.764600     1XA   0 -0.15000 -0.15000 CUKC C3      8
   2     8 1    10 2    16 1     0 0     0 0     0 0  -10.310200   -5.489600   11.490400     1XA   0 -0.15000 -0.15000 CUKC C4      9
   2     9 2    11 1    17 1     0 0     0 0     0 0   -9.139900   -6.136400   11.103800     1XA   0 -0.15000 -0.15000 CUKC C5     10
   2    10 1    12 2    18 1     0 0     0 0     0 0   -8.069500   -6.217400   11.989700     1XA   0 -0.15000 -0.15000 CUKC C6     11
   2     7 1    11 2    19 1     0 0     0 0     0 0   -8.172200   -5.650300   13.262500     1XA   0 -0.15000 -0.15000 CUKC C7     12
   3     1 1    20 1    21 1    22 1     0 0     0 0   -7.641300   -1.607100   17.290199     1XA   0  0.10520  0.10520 CUKC C8     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.781700   -5.059400   15.848400     1XA   0  0.10000  0.10000 CUKC H1     14
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.330900   -4.422000   13.048600     1XA   0  0.15000  0.15000 CUKC H2     15
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.148300   -5.423800   10.801200     1XA   0  0.15000  0.15000 CUKC H3     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.061700   -6.576300   10.113000     1XA   0  0.15000  0.15000 CUKC H4     17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.153100   -6.721000   11.692300     1XA   0  0.15000  0.15000 CUKC H5     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.324600   -5.722000   13.942700     1XA   0  0.15000  0.15000 CUKC H6     19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.457800   -1.395400   18.345800     1XA   0  0.00000  0.00000 CUKC H7     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.358200   -0.889300   16.887400     1XA   0  0.00000  0.00000 CUKC H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.700700   -1.576000   16.737101     1XA   0  0.00000  0.00000 CUKC H9     22
   39    [CULHIA10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     6 1    16 1    17 1     0 0     0 0  -11.463000   -3.637400   15.660900     1XA   0  0.27000  0.27000 UNCH C1      1
   3     1 1     3 1    18 1    19 1     0 0     0 0  -12.566000   -4.395200   16.400400     1XA   0  0.00000  0.00000 UNCH C2      2
   3     2 1     4 1    20 1    21 1     0 0     0 0  -12.055700   -4.967700   17.716101     1XA   0  0.00000  0.00000 UNCH C3      3
   3     3 1     5 1    22 1    23 1     0 0     0 0  -10.791300   -5.783600   17.481600     1XA   0  0.00000  0.00000 UNCH C4      4
   3     4 1     6 1    24 1    25 1     0 0     0 0   -9.744500   -4.983700   16.702600     1XA   0  0.27000  0.27000 UNCH C5      5
  26     1 1     5 1     7 1     0 0     0 0     0 0  -10.285300   -4.493600   15.421500     1XA   0 -0.81000 -0.81000 UNCH N1      6
   3     6 1     8 1    26 1    27 1     0 0     0 0   -9.265800   -3.726800   14.662900     1XA   0  0.27000  0.27000 UNCH C6      7
   3     7 1     9 1    28 1    29 1     0 0     0 0   -8.141000   -4.613800   14.107000     1XA   0  0.25600  0.25600 UNCH C7      8
  32     8 1    10 1    14 1    15 1     0 0     0 0   -7.146800   -3.889300   13.199400     1XA   0 -0.01800 -0.01800 UNCH N2      9
   3     9 1    11 1    30 1    31 1     0 0     0 0   -7.816000   -3.465200   11.901900     1XA   0  0.25600  0.25600 UNCH C8     10
   3    10 1    12 1    32 1    33 1     0 0     0 0   -6.829700   -2.863900   10.906200     1XA   0  0.00000  0.00000 UNCH C9     11
   3    11 1    13 1    34 1    35 1     0 0     0 0   -5.682500   -3.820800   10.609700     1XA   0  0.00000  0.00000 UNCH C10    12
   3    12 1    14 1    36 1    37 1     0 0     0 0   -5.004900   -4.264200   11.899600     1XA   0  0.00000  0.00000 UNCH C11    13
   3     9 1    13 1    38 1    39 1     0 0     0 0   -6.015700   -4.854200   12.874100     1XA   0  0.25600  0.25600 UNCH C12    14
  18     9 1     0 0     0 0     0 0     0 0     0 0   -6.648300   -2.795800   13.860400     1XA   0 -0.75000 -0.75000 UNCH O1     15
  41     1 1     0 0     0 0     0 0     0 0     0 0  -11.874800   -3.297700   14.702700     1XA   0  0.00000  0.00000 UNCH H1     16
  41     1 1     0 0     0 0     0 0     0 0     0 0  -11.183900   -2.741800   16.231800     1XA   0  0.00000  0.00000 UNCH H2     17
  41     2 1     0 0     0 0     0 0     0 0     0 0  -13.411200   -3.724500   16.592501     1XA   0  0.00000  0.00000 UNCH H3     18
  41     2 1     0 0     0 0     0 0     0 0     0 0  -12.941100   -5.209200   15.767200     1XA   0  0.00000  0.00000 UNCH H4     19
  41     3 1     0 0     0 0     0 0     0 0     0 0  -12.826900   -5.592100   18.180201     1XA   0  0.00000  0.00000 UNCH H5     20
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.839800   -4.149000   18.413401     1XA   0  0.00000  0.00000 UNCH H6     21
  41     4 1     0 0     0 0     0 0     0 0     0 0  -11.042700   -6.696400   16.926500     1XA   0  0.00000  0.00000 UNCH H7     22
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.373100   -6.100600   18.443800     1XA   0  0.00000  0.00000 UNCH H8     23
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.893300   -5.650000   16.527901     1XA   0  0.00000  0.00000 UNCH H9     24
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.385600   -4.149100   17.319201     1XA   0  0.00000  0.00000 UNCH H10    25
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.849600   -2.919900   15.279200     1XA   0  0.00000  0.00000 UNCH H11    26
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.769400   -3.244500   13.819000     1XA   0  0.00000  0.00000 UNCH H12    27
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.543600   -5.446500   13.518500     1XA   0  0.00000  0.00000 UNCH H13    28
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.531800   -5.015800   14.923900     1XA   0  0.00000  0.00000 UNCH H14    29
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.300200   -4.358200   11.491600     1XA   0  0.00000  0.00000 UNCH H15    30
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.573100   -2.720200   12.160500     1XA   0  0.00000  0.00000 UNCH H16    31
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.424800   -1.926100   11.305500     1XA   0  0.00000  0.00000 UNCH H17    32
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.352600   -2.615500    9.976000     1XA   0  0.00000  0.00000 UNCH H18    33
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.064400   -4.698200   10.073600     1XA   0  0.00000  0.00000 UNCH H19    34
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.952400   -3.335400    9.952700     1XA   0  0.00000  0.00000 UNCH H20    35
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.499100   -3.406500   12.358800     1XA   0  0.00000  0.00000 UNCH H21    36
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.233100   -5.008400   11.674200     1XA   0  0.00000  0.00000 UNCH H22    37
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.483000   -5.755400   12.460400     1XA   0  0.00000  0.00000 UNCH H23    38
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.533400   -5.099200   13.827000     1XA   0  0.00000  0.00000 UNCH H24    39
   29    [CULVEK,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 1     4 2     5 1     0 0     0 0   -9.283200   -6.149700   16.152100     1XA   0  1.55840  1.55840 UNCH P1      1
  57     1 1     0 0     0 0     0 0     0 0     0 0   -7.416100   -6.819900   16.416800     1XA   0 -0.31600 -0.31600 UNCH CL1     2
  16     1 1     6 1     0 0     0 0     0 0     0 0   -9.430500   -4.878500   17.129400     1XA   0 -0.55120 -0.55120 UNCH O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.306900   -7.220100   16.363800     1XA   0 -0.70000 -0.70000 UNCH O2      4
  16     1 1     8 1     0 0     0 0     0 0     0 0   -9.300100   -5.488000   14.685300     1XA   0 -0.55120 -0.55120 UNCH O3      5
   3     3 1     7 1    14 1    15 1     0 0     0 0   -8.648700   -3.731100   16.861500     1XA   0  0.28000  0.28000 UNCH C1      6
   3     6 1     8 1     9 1    10 1     0 0     0 0   -8.896700   -3.187100   15.434700     1XA   0  0.00000  0.00000 UNCH C2      7
   3     5 1     7 1    11 1    16 1     0 0     0 0   -8.525300   -4.322000   14.431000     1XA   0  0.28000  0.28000 UNCH C3      8
   3     7 1    17 1    18 1    19 1     0 0     0 0  -10.367600   -2.748200   15.331300     1XA   0  0.00000  0.00000 UNCH C4      9
   3     7 1    20 1    21 1    22 1     0 0     0 0   -7.996200   -1.953300   15.239300     1XA   0  0.00000  0.00000 UNCH C5     10
   3     8 1    12 1    13 1    23 1     0 0     0 0   -8.620600   -3.998300   12.913100     1XA   0  0.00000  0.00000 UNCH C6     11
   3    11 1    24 1    25 1    26 1     0 0     0 0   -7.673600   -4.929400   12.135600     1XA   0  0.00000  0.00000 UNCH C7     12
   3    11 1    27 1    28 1    29 1     0 0     0 0  -10.021900   -4.155000   12.310300     1XA   0  0.00000  0.00000 UNCH C8     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.591000   -3.972000   17.017200     1XA   0  0.00000  0.00000 UNCH H1     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.909000   -2.976500   17.612600     1XA   0  0.00000  0.00000 UNCH H2     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.476300   -4.578900   14.629800     1XA   0  0.00000  0.00000 UNCH H3     16
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.053100   -3.601800   15.327700     1XA   0  0.00000  0.00000 UNCH H4     17
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.645300   -2.108300   16.177299     1XA   0  0.00000  0.00000 UNCH H5     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.546000   -2.158200   14.427500     1XA   0  0.00000  0.00000 UNCH H6     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.160900   -1.216900   16.034700     1XA   0  0.00000  0.00000 UNCH H7     20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.195300   -1.447100   14.289700     1XA   0  0.00000  0.00000 UNCH H8     21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.936200   -2.229900   15.258800     1XA   0  0.00000  0.00000 UNCH H9     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.274200   -2.976700   12.728300     1XA   0  0.00000  0.00000 UNCH H10    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.639300   -4.802300   12.472900     1XA   0  0.00000  0.00000 UNCH H11    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.947900   -5.981500   12.268400     1XA   0  0.00000  0.00000 UNCH H12    25
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.698900   -4.704800   11.063700     1XA   0  0.00000  0.00000 UNCH H13    26
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.752900   -3.495300   12.777700     1XA   0  0.00000  0.00000 UNCH H14    27
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.389500   -5.183000   12.397800     1XA   0  0.00000  0.00000 UNCH H15    28
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.006200   -3.905200   11.243100     1XA   0  0.00000  0.00000 UNCH H16    29
   29    [CUNVAI,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    10 1     6 1     2 2     0 0     0 0     0 0  -10.220100   -1.582100   12.951300     1XA   0  0.13300  0.13300 CUNV C1      1
   2     1 2    20 1     3 1     0 0     0 0     0 0   -9.388300   -1.177500   14.000000     1XA   0 -0.15000 -0.15000 CUNV C2      2
   2     2 1    11 1     4 2     0 0     0 0     0 0   -8.785500   -2.156800   14.812400     1XA   0  0.13300  0.13300 CUNV C3      3
   2     3 2    12 1     5 1     0 0     0 0     0 0   -8.979300   -3.538600   14.585000     1XA   0  0.10000  0.10000 CUNV C4      4
   2     4 1    21 1     6 2     0 0     0 0     0 0   -9.849200   -3.899300   13.537500     1XA   0 -0.15000 -0.15000 CUNV C5      5
   2     1 1     5 2    22 1     0 0     0 0     0 0  -10.457100   -2.939800   12.718900     1XA   0 -0.15000 -0.15000 CUNV C6      6
   2    18 1    13 2     8 1     0 0     0 0     0 0   -7.926100   -6.720900   15.790400     1XA   0  0.38900  0.38900 CUNV C9      7
   2     7 1    19 1     9 2     0 0     0 0     0 0   -7.921200   -8.156500   15.299200     1XA   0  0.50900  0.50900 CUNV C20     8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -6.988500   -8.888400   15.604100     1XA   0 -0.57000 -0.57000 CUNV O21     9
  31     1 1    15 2    14 1     0 0     0 0     0 0  -10.855700   -0.574400   12.092000     1XA   0  0.90700  0.90700 CUNV N2     10
  31     3 1    17 2    16 1     0 0     0 0     0 0   -7.934300   -1.695200   15.912900     1XA   0  0.90700  0.90700 CUNV N1     11
  25     4 1    23 1    13 1     0 0     0 0     0 0   -8.442000   -4.534000   15.442600     1XA   0 -0.45800 -0.45800 CUNV N7     12
  25     7 2    12 1     0 0     0 0     0 0     0 0   -8.484800   -5.827600   15.025200     1XA   0 -0.49200 -0.49200 CUNV N8     13
  18    10 1     0 0     0 0     0 0     0 0     0 0  -10.556800    0.611700   12.284200     1XA   0 -0.52000 -0.52000 CUNV O3     14
  15    10 2     0 0     0 0     0 0     0 0     0 0  -11.648200   -0.972200   11.227600     1XA   0 -0.52000 -0.52000 CUNV O4     15
  18    11 1     0 0     0 0     0 0     0 0     0 0   -8.156300   -0.568000   16.374701     1XA   0 -0.52000 -0.52000 CUNV O2     16
  15    11 2     0 0     0 0     0 0     0 0     0 0   -7.040000   -2.458000   16.311399     1XA   0 -0.52000 -0.52000 CUNV O1     17
   3     7 1    26 1    25 1    24 1     0 0     0 0   -7.245700   -6.464100   17.107700     1XA   0  0.06100  0.06100 CUNV C10    18
   3     8 1    29 1    28 1    27 1     0 0     0 0   -9.082600   -8.585800   14.452400     1XA   0  0.06100  0.06100 CUNV C22    19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.211700   -0.119100   14.188700     1XA   0  0.15000  0.15000 CUNV H2     20
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.063300   -4.950700   13.348500     1XA   0  0.15000  0.15000 CUNV H5     21
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.111900   -3.273000   11.915000     1XA   0  0.15000  0.15000 CUNV H6     22
  43    12 1     0 0     0 0     0 0     0 0     0 0   -7.598300   -4.210700   15.938200     1XA   0  0.40000  0.40000 CUNV H7     23
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.214000   -7.376400   17.709700     1XA   0  0.00000  0.00000 CUNV H101   24
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.785900   -5.706000   17.680799     1XA   0  0.00000  0.00000 CUNV H102   25
  41    18 1     0 0     0 0     0 0     0 0     0 0   -6.224000   -6.121700   16.922701     1XA   0  0.00000  0.00000 CUNV H103   26
  41    19 1     0 0     0 0     0 0     0 0     0 0   -9.038200   -8.091000   13.479300     1XA   0  0.00000  0.00000 CUNV H221   27
  41    19 1     0 0     0 0     0 0     0 0     0 0  -10.020900   -8.347200   14.959700     1XA   0  0.00000  0.00000 CUNV H222   28
  41    19 1     0 0     0 0     0 0     0 0     0 0   -9.039300   -9.668100   14.300500     1XA   0  0.00000  0.00000 CUNV H223   29
   29    [CUNVEM,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     6 1     0 0     0 0     0 0     0 0     0 0   -8.244100   -1.355300   13.860900     1XA   0 -0.22730 -0.22730 CUNV CL1     1
  49     7 1    12 1     0 0     0 0     0 0     0 0   -7.150900   -3.645500   16.088600     1XA   0 -0.37100 -0.37100 CUNV S1      2
  16    10 1    11 1     0 0     0 0     0 0     0 0  -10.889000   -3.325600   13.606600     1XA   0 -0.43000 -0.43000 CUNV O2      3
  15    10 2     0 0     0 0     0 0     0 0     0 0  -11.674300   -1.538100   14.828300     1XA   0 -0.57000 -0.57000 CUNV O1      4
  24     9 3     0 0     0 0     0 0     0 0     0 0  -10.598000   -4.961400   16.845200     1XA   0 -0.55710 -0.55710 CUNV N1      5
   3     1 1     7 1     8 1    10 1     0 0     0 0   -9.379800   -2.157200   14.996400     1XA   0  0.22730  0.22730 CUNV C1      6
   3     2 1     6 1     8 1     9 1     0 0     0 0   -8.867900   -3.196600   16.005699     1XA   0  0.24600  0.24600 CUNV C2      7
   3     6 1     7 1    28 1    29 1     0 0     0 0   -9.176300   -1.770300   16.445101     1XA   0 -0.20000 -0.20000 CUNV C3      8
   1     5 3     7 1     0 0     0 0     0 0     0 0   -9.813800   -4.186500   16.483000     1XA   0  0.45210  0.45210 CUNV C4      9
   2     3 1     4 2     6 1     0 0     0 0     0 0  -10.774300   -2.288000   14.478300     1XA   0  0.72000  0.72000 CUNV C5     10
   3     3 1    16 1    17 1    18 1     0 0     0 0  -12.211500   -3.511400   13.100100     1XA   0  0.28000  0.28000 CUNV C6     11
   3     2 1    13 1    14 1    15 1     0 0     0 0   -6.926900   -5.128600   15.016500     1XA   0  0.23000  0.23000 CUNV C7     12
   3    12 1    19 1    20 1    21 1     0 0     0 0   -7.226500   -6.398600   15.822900     1XA   0  0.00000  0.00000 CUNV C8     13
   3    12 1    22 1    23 1    24 1     0 0     0 0   -7.777400   -5.090700   13.743400     1XA   0  0.00000  0.00000 CUNV C9     14
   3    12 1    25 1    26 1    27 1     0 0     0 0   -5.440800   -5.139300   14.615700     1XA   0  0.00000  0.00000 CUNV C10    15
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.196300   -4.367400   12.419900     1XA   0  0.00000  0.00000 CUNV H61    16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.534400   -2.628400   12.539800     1XA   0  0.00000  0.00000 CUNV H62    17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.907100   -3.729600   13.916500     1XA   0  0.00000  0.00000 CUNV H63    18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.627700   -6.450400   16.739700     1XA   0  0.00000  0.00000 CUNV H81    19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.991200   -7.293800   15.234400     1XA   0  0.00000  0.00000 CUNV H82    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.281000   -6.474800   16.101400     1XA   0  0.00000  0.00000 CUNV H83    21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.580900   -4.193900   13.147700     1XA   0  0.00000  0.00000 CUNV H91    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.848200   -5.139900   13.959200     1XA   0  0.00000  0.00000 CUNV H92    23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.550400   -5.952500   13.103900     1XA   0  0.00000  0.00000 CUNV H93    24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.169500   -4.246800   14.039000     1XA   0  0.00000  0.00000 CUNV H101   25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.213300   -6.009300   13.987900     1XA   0  0.00000  0.00000 CUNV H102   26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.780700   -5.194200   15.489800     1XA   0  0.00000  0.00000 CUNV H103   27
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.357300   -1.102400   16.691200     1XA   0  0.10000  0.10000 CUNV H31    28
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.058700   -1.583200   17.050400     1XA   0  0.10000  0.10000 CUNV H32    29
   24    [CURZIY,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     4 2     5 1     6 1     0 0     0 0   -9.954100   -3.345600   14.814700     1XA   0  1.08960  1.08960 CURJ S1      1
  16     8 1     9 1     0 0     0 0     0 0     0 0   -9.639500   -6.022700   12.102800     1XA   0 -0.29600 -0.29600 CURJ O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.758300   -2.260900   13.874700     1XA   0 -0.65000 -0.65000 CURJ O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.624700   -3.131800   16.081600     1XA   0 -0.65000 -0.65000 CURJ O3      4
   3     1 1     9 1    10 1    13 1     0 0     0 0  -10.724300   -4.764800   13.983700     1XA   0  0.20020  0.20020 CURJ C1      5
   3     1 1     7 1    12 1    14 1     0 0     0 0   -8.389600   -4.217300   15.128900     1XA   0  0.10520  0.10520 CURJ C3      6
   3     6 1     8 1    10 1    15 1     0 0     0 0   -8.589400   -5.552100   14.349800     1XA   0  0.09500  0.09500 CURJ C4      7
   3     2 1     7 1     9 1    16 1     0 0     0 0   -8.673300   -5.279100   12.854400     1XA   0 -0.04700 -0.04700 CURJ C5      8
   3     2 1     5 1     8 1    17 1     0 0     0 0  -10.053000   -4.754400   12.628900     1XA   0 -0.04700 -0.04700 CURJ C6      9
   3     5 1     7 1    18 1    19 1     0 0     0 0  -10.050700   -5.949700   14.706500     1XA   0  0.00000  0.00000 CURJ C7     10
   3    12 1    20 1    21 1    22 1     0 0     0 0   -6.878000   -2.269000   15.697400     1XA   0  0.00000  0.00000 CURJ C9     11
   3     6 1    11 1    23 1    24 1     0 0     0 0   -7.145700   -3.423800   14.740900     1XA   0  0.00000  0.00000 CURJ C8     12
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.811700   -4.722400   13.997100     1XA   0  0.00000  0.00000 CURJ H1     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.373300   -4.442600   16.202900     1XA   0  0.00000  0.00000 CURJ H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.852300   -6.316700   14.606100     1XA   0  0.00000  0.00000 CURJ H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.814200   -4.861900   12.355900     1XA   0  0.10000  0.10000 CURJ H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.250300   -3.930100   11.962400     1XA   0  0.10000  0.10000 CURJ H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.236400   -5.969000   15.785300     1XA   0  0.00000  0.00000 CURJ H71    18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.336600   -6.916300   14.277700     1XA   0  0.00000  0.00000 CURJ H72    19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.960100   -1.747000   15.408600     1XA   0  0.00000  0.00000 CURJ H91    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.751400   -2.631100   16.722700     1XA   0  0.00000  0.00000 CURJ H912   21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.694500   -1.541200   15.688900     1XA   0  0.00000  0.00000 CURJ H93    22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.275500   -4.090700   14.756000     1XA   0  0.00000  0.00000 CURJ H81    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.225800   -3.024800   13.724100     1XA   0  0.00000  0.00000 CURJ H82    24
   24    [CUVFOO,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.835500   -0.992500    0.367400     1XA   0 -0.90000 -0.90000 UNCH O1      1
  18     3 1     0 0     0 0     0 0     0 0     0 0    0.886700   -1.559500    2.398600     1XA   0 -0.90000 -0.90000 UNCH O2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0    0.974500   -1.479700    1.128700     1XA   0  0.90600  0.90600 UNCH C1      3
   3     3 1     5 1     6 1    14 1     0 0     0 0   -0.299700   -2.099100    0.493900     1XA   0  0.39700  0.39700 UNCH C2      4
  32     4 1    15 1    16 1    17 1     0 0     0 0   -1.371300   -2.225700    1.570200     1XA   0 -0.85300 -0.85300 UNCH N1      5
   3     4 1     7 1    18 1    19 1     0 0     0 0   -0.811500   -1.326900   -0.715500     1XA   0  0.23000  0.23000 UNCH C3      6
  49     6 1     8 1     0 0     0 0     0 0     0 0   -1.532600    0.288600   -0.233500     1XA   0 -0.23000 -0.23000 UNCH S1      7
  49     7 1     9 1     0 0     0 0     0 0     0 0   -0.990600    1.501700   -1.801800     1XA   0 -0.23000 -0.23000 UNCH S2      8
   3     8 1    10 1    20 1    21 1     0 0     0 0    0.797900    1.811700   -1.521900     1XA   0  0.23000  0.23000 UNCH C4      9
   3     9 1    11 1    22 1    23 1     0 0     0 0    1.106400    2.453600   -0.177400     1XA   0  0.06100  0.06100 UNCH C5     10
   2    10 1    12 2    13 1     0 0     0 0     0 0    2.574300    2.754700   -0.077600     1XA   0  0.65900  0.65900 UNCH C6     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    3.385500    2.790600   -0.987700     1XA   0 -0.57000 -0.57000 UNCH O3     12
  16    11 1    24 1     0 0     0 0     0 0     0 0    2.943200    3.063100    1.181700     1XA   0 -0.65000 -0.65000 UNCH O4     13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.050100   -3.128000    0.210800     1XA   0  0.00000  0.00000 UNCH H1     14
  44     5 1     0 0     0 0     0 0     0 0     0 0   -1.944900   -1.377500    1.618700     1XA   0  0.45000  0.45000 UNCH H2     15
  44     5 1     0 0     0 0     0 0     0 0     0 0   -0.774200   -2.183000    2.435100     1XA   0  0.45000  0.45000 UNCH H3     16
  44     5 1     0 0     0 0     0 0     0 0     0 0   -1.908200   -3.090200    1.564800     1XA   0  0.45000  0.45000 UNCH H4     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.006400   -1.188300   -1.443600     1XA   0  0.00000  0.00000 UNCH H5     18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.604300   -1.899300   -1.209300     1XA   0  0.00000  0.00000 UNCH H6     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.345500    0.872100   -1.649200     1XA   0  0.00000  0.00000 UNCH H7     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.125700    2.470200   -2.334500     1XA   0  0.00000  0.00000 UNCH H8     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.847900    1.780400    0.645600     1XA   0  0.00000  0.00000 UNCH H9     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.559900    3.395500   -0.059200     1XA   0  0.00000  0.00000 UNCH H10    23
  42    13 1     0 0     0 0     0 0     0 0     0 0    3.915700    3.164200    1.124600     1XA   0  0.50000  0.50000 UNCH H11    24
   24    [CUVGAB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     9 1     6 1     3 2     2 1     0 0     0 0    0.271100    1.311900    5.526000     1XA   0  0.97120  0.97120 CUVG P1      1
  16     1 1    12 1     0 0     0 0     0 0     0 0    1.302000    1.893600    4.423800     1XA   0 -0.77120 -0.77120 CUVG O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.050400    2.302600    6.599900     1XA   0 -0.70000 -0.70000 CUVG O2      3
  16    13 1     6 1     0 0     0 0     0 0     0 0    2.071000   -0.561800    5.086400     1XA   0 -0.68000 -0.68000 CUVG O3      4
  16    14 1     9 1     0 0     0 0     0 0     0 0   -2.296200    0.782300    5.524200     1XA   0 -0.68000 -0.68000 CUVG O4      5
   3     1 1     4 1    10 1     7 1     0 0     0 0    0.976400   -0.298500    5.984300     1XA   0  0.28000  0.28000 CUVG C1      6
   3     6 1    16 1    15 1     8 1     0 0     0 0   -0.145200   -1.314200    5.693400     1XA   0  0.00000  0.00000 CUVG C2      7
   3     7 1    18 1    17 1     9 1     0 0     0 0   -0.866000   -0.827200    4.420000     1XA   0  0.00000  0.00000 CUVG C3      8
   3     1 1     5 1     8 1    11 1     0 0     0 0   -1.174100    0.666200    4.633300     1XA   0  0.28000  0.28000 CUVG C4      9
   3     6 1    21 1    20 1    19 1     0 0     0 0    1.491500   -0.383900    7.406400     1XA   0  0.00000  0.00000 CUVG C5     10
   3     9 1    24 1    23 1    22 1     0 0     0 0   -1.518200    1.386900    3.345100     1XA   0  0.00000  0.00000 CUVG C6     11
  42     2 1     0 0     0 0     0 0     0 0     0 0    1.108800    2.819400    4.166200     1XA   0  0.50000  0.50000 CUVG H1     12
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.345000    0.305200    4.716100     1XA   0  0.40000  0.40000 CUVG H3     13
  42     5 1     0 0     0 0     0 0     0 0     0 0   -2.165600    1.596900    6.053800     1XA   0  0.40000  0.40000 CUVG H4     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.250900   -2.323700    5.540800     1XA   0  0.00000  0.00000 CUVG H21    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.861900   -1.342400    6.522500     1XA   0  0.00000  0.00000 CUVG H22    16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.203400   -0.963400    3.557400     1XA   0  0.00000  0.00000 CUVG H31    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.778100   -1.410600    4.256000     1XA   0  0.00000  0.00000 CUVG H32    18
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.290100    0.348600    7.566400     1XA   0  0.00000  0.00000 CUVG H51    19
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.697500   -0.178500    8.130800     1XA   0  0.00000  0.00000 CUVG H52    20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.915400   -1.371900    7.614500     1XA   0  0.00000  0.00000 CUVG H53    21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.425600    0.973300    2.892300     1XA   0  0.00000  0.00000 CUVG H61    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.711900    2.446900    3.542100     1XA   0  0.00000  0.00000 CUVG H62    23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.702300    1.323800    2.618900     1XA   0  0.00000  0.00000 CUVG H63    24
   10    [CUVJOS,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     2 1     4 1     5 1     0 0     0 0     0 0   -7.925000   -4.774600   13.889700     1XA   0 -0.48200 -0.48200 CHGB N1      1
  32     1 1     3 1     6 1     7 1     0 0     0 0   -8.709600   -3.718900   14.456100     1XA   0 -0.64100 -0.64100 CHGB N2      2
   3     2 1     8 1     9 1    10 1     0 0     0 0  -10.165700   -4.032100   14.280700     1XA   0  0.50300  0.50300 CHGB C3      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -6.914300   -4.576500   13.865500     1XA   0  0.36000  0.36000 CHGB H11     4
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.009600   -5.674700   14.383400     1XA   0  0.36000  0.36000 CHGB H21     5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -8.503500   -3.559800   15.458900     1XA   0  0.45000  0.45000 CHGB H12     6
  44     2 1     0 0     0 0     0 0     0 0     0 0   -8.518100   -2.820000   13.975900     1XA   0  0.45000  0.45000 CHGB H22     7
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.374500   -4.129400   13.211900     1XA   0  0.00000  0.00000 CHGB H13     8
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.389700   -4.954300   14.823500     1XA   0  0.00000  0.00000 CHGB H23     9
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.726200   -3.195400   14.704000     1XA   0  0.00000  0.00000 CHGB H33    10
   28    [CUYRAP,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1    11 1     0 0     0 0     0 0     0 0  -10.882900   -4.270600   13.729300     1XA   0 -0.28000 -0.28000 UNCH O1      1
  15    13 2     0 0     0 0     0 0     0 0     0 0  -13.134700   -4.302800   12.088000     1XA   0 -0.57000 -0.57000 UNCH O2      2
  16     7 1    15 1     0 0     0 0     0 0     0 0   -6.433900   -4.186800   12.483500     1XA   0 -0.36250 -0.36250 UNCH O3      3
  16     9 1    16 1     0 0     0 0     0 0     0 0   -7.425100   -4.225100   17.176001     1XA   0 -0.36250 -0.36250 UNCH O4      4
   2     1 1     6 2    13 1     0 0     0 0     0 0  -10.783900   -4.262700   12.363500     1XA   0  0.05500  0.05500 UNCH C2      5
   2     5 2    12 1    17 1     0 0     0 0     0 0   -9.448300   -4.237700   12.004800     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     3 1     8 2    12 1     0 0     0 0     0 0   -7.317100   -4.207000   13.528300     1XA   0  0.08250  0.08250 UNCH C4      7
   2     7 2     9 1    18 1     0 0     0 0     0 0   -6.972300   -4.207000   14.891400     1XA   0 -0.15000 -0.15000 UNCH C5      8
   2     4 1     8 1    10 2     0 0     0 0     0 0   -7.943200   -4.228600   15.905700     1XA   0  0.08250  0.08250 UNCH C6      9
   2     9 2    11 1    19 1     0 0     0 0     0 0   -9.303400   -4.251100   15.591200     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2     1 1    10 1    12 2     0 0     0 0     0 0   -9.620400   -4.250600   14.234900     1XA   0  0.14000  0.14000 UNCH C8     11
   2     6 1     7 1    11 2     0 0     0 0     0 0   -8.688800   -4.229700   13.208500     1XA   0  0.00000  0.00000 UNCH C9     12
   2     2 2     5 1    14 1     0 0     0 0     0 0  -12.009100   -4.280800   11.589300     1XA   0  0.59400  0.59400 UNCH C10    13
   3    13 1    20 1    21 1    26 1     0 0     0 0  -11.853100   -4.271400   10.087600     1XA   0  0.06100  0.06100 UNCH C11    14
   3     3 1    22 1    23 1    27 1     0 0     0 0   -5.049200   -4.163900   12.807600     1XA   0  0.28000  0.28000 UNCH C12    15
   3     4 1    24 1    25 1    28 1     0 0     0 0   -8.357900   -4.246300   18.250601     1XA   0  0.28000  0.28000 UNCH C13    16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.048500   -4.226200   11.000400     1XA   0  0.15000  0.15000 UNCH H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.931600   -4.190100   15.203200     1XA   0  0.15000  0.15000 UNCH H5     18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.094800   -4.268300   16.327299     1XA   0  0.15000  0.15000 UNCH H7     19
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.302100   -5.157800    9.761500     1XA   0  0.00000  0.00000 UNCH H111   20
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.333700   -3.363300    9.769500     1XA   0  0.00000  0.00000 UNCH H112   21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.486900   -4.149800   11.869000     1XA   0  0.00000  0.00000 UNCH H121   22
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.757300   -5.065200   13.356600     1XA   0  0.00000  0.00000 UNCH H122   23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.789900   -4.240500   19.185801     1XA   0  0.00000  0.00000 UNCH H131   24
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.991900   -3.353600   18.240299     1XA   0  0.00000  0.00000 UNCH H132   25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.841000   -4.286700    9.617300     1XA   0  0.00000  0.00000 UNCH H114   26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.789000   -3.257800   13.364600     1XA   0  0.00000  0.00000 UNCH H124   27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.960100   -5.160700   18.232300     1XA   0  0.00000  0.00000 UNCH H134   28
    5    [CYANAM01,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     3 1     4 1     5 1     0 0     0 0     0 0   -8.662900   -3.983000   13.627100     1XA   0 -0.96600 -0.96600 UNCH N1      1
  24     3 3     0 0     0 0     0 0     0 0     0 0   -8.902000   -5.069600   15.853600     1XA   0 -0.55710 -0.55710 UNCH N2      2
   1     1 1     2 3     0 0     0 0     0 0     0 0   -8.784900   -4.558600   14.823900     1XA   0  0.68310  0.68310 UNCH C1      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.120400   -4.449400   12.894400     1XA   0  0.42000  0.42000 UNCH H1      4
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.436600   -3.426700   13.252100     1XA   0  0.42000  0.42000 UNCH H2      5
   32    [CYGUAN01,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    15 1     0 0     0 0     0 0     0 0     0 0  -12.001600   -3.064600   10.190400     1XA   0 -0.17700 -0.17700 CYGU CL1     1
  31    12 1     7 2     3 1     0 0     0 0     0 0   -8.669300   -4.308300   14.882300     1XA   0 -0.69290 -0.69290 CYGU N1      2
   3     2 1     9 1     8 1     4 1     0 0     0 0   -7.519400   -3.451900   15.250800     1XA   0  0.85860  0.85860 CYGU C1      3
  25     3 1    24 1     5 1     0 0     0 0     0 0   -7.322300   -3.625100   16.667299     1XA   0 -0.81910 -0.81910 CYGU N2      4
   2     4 1    10 1     6 2     0 0     0 0     0 0   -7.543300   -4.813600   17.247000     1XA   0  0.55000  0.55000 CYGU C2      5
  25     5 2     7 1     0 0     0 0     0 0     0 0   -8.327200   -5.698400   16.748400     1XA   0 -0.65100 -0.65100 CYGU N3      6
   2     2 2     6 1    11 1     0 0     0 0     0 0   -8.980800   -5.372900   15.621400     1XA   0  0.90980  0.90980 CYGU C3      7
   3     3 1    20 1    19 1    18 1     0 0     0 0   -6.258300   -3.906900   14.510500     1XA   0  0.00000  0.00000 CYGU C4      8
   3     3 1    23 1    22 1    21 1     0 0     0 0   -7.790100   -1.963400   15.001500     1XA   0  0.00000  0.00000 CYGU C5      9
  25     5 1    26 1    25 1     0 0     0 0     0 0   -6.915700   -4.974400   18.427401     1XA   0 -0.85000 -0.85000 CYGU N4     10
  25     7 1    28 1    27 1     0 0     0 0     0 0   -9.952400   -6.203600   15.310800     1XA   0 -0.75440 -0.75440 CYGU N5     11
   2     2 1    17 2    13 1     0 0     0 0     0 0   -9.427300   -4.009200   13.784900     1XA   0  0.34900  0.34900 CYGU C6     12
   2    12 1    29 1    14 2     0 0     0 0     0 0   -8.993300   -4.336600   12.494900     1XA   0 -0.15000 -0.15000 CYGU C7     13
   2    13 2    30 1    15 1     0 0     0 0     0 0   -9.788900   -4.042100   11.382500     1XA   0 -0.15000 -0.15000 CYGU C8     14
   2     1 1    14 1    16 2     0 0     0 0     0 0  -11.025400   -3.423100   11.556300     1XA   0  0.17700  0.17700 CYGU C9     15
   2    15 2    31 1    17 1     0 0     0 0     0 0  -11.475400   -3.101100   12.834700     1XA   0 -0.15000 -0.15000 CYGU C10    16
   2    12 2    16 1    32 1     0 0     0 0     0 0  -10.679900   -3.397500   13.945300     1XA   0 -0.15000 -0.15000 CYGU C11    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.318200   -3.690400   13.439600     1XA   0  0.00000  0.00000 CYGU H1     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.096400   -4.985200   14.621100     1XA   0  0.00000  0.00000 CYGU H2     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.367500   -3.399000   14.898300     1XA   0  0.00000  0.00000 CYGU H3     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.910100   -1.740400   13.936000     1XA   0  0.00000  0.00000 CYGU H4     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.962900   -1.345700   15.371400     1XA   0  0.00000  0.00000 CYGU H5     22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.697500   -1.632900   15.520300     1XA   0  0.00000  0.00000 CYGU H6     23
  43     4 1     0 0     0 0     0 0     0 0     0 0   -6.620800   -3.030000   17.090799     1XA   0  0.40000  0.40000 CYGU H7     24
  43    10 1     0 0     0 0     0 0     0 0     0 0   -5.968600   -4.628200   18.518200     1XA   0  0.40000  0.40000 CYGU H8     25
  43    10 1     0 0     0 0     0 0     0 0     0 0   -7.003900   -5.909400   18.817400     1XA   0  0.40000  0.40000 CYGU H9     26
  43    11 1     0 0     0 0     0 0     0 0     0 0  -10.090200   -6.967500   15.958300     1XA   0  0.45000  0.45000 CYGU H10    27
  43    11 1     0 0     0 0     0 0     0 0     0 0  -10.530900   -6.117600   14.493100     1XA   0  0.45000  0.45000 CYGU H11    28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.042500   -4.839400   12.336400     1XA   0  0.15000  0.15000 CYGU H12    29
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.442000   -4.299300   10.382900     1XA   0  0.15000  0.15000 CYGU H13    30
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.440400   -2.615600   12.970400     1XA   0  0.15000  0.15000 CYGU H14    31
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.038300   -3.131900   14.938400     1XA   0  0.15000  0.15000 CYGU H15    32
   34    [DABHAP,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1     7 1     0 0     0 0     0 0   -8.018700   -7.675100   13.346000     1XA   0  0.10000  0.10000 DABH C1      1
   2     1 2     3 1    21 1     0 0     0 0     0 0   -6.773600   -7.191300   13.762600     1XA   0 -0.15000 -0.15000 DABH C2      2
   2     2 1     4 2    22 1     0 0     0 0     0 0   -6.679700   -6.232500   14.774500     1XA   0 -0.15000 -0.15000 DABH C3      3
   2     3 2     5 1     8 1     0 0     0 0     0 0   -7.843500   -5.785100   15.401100     1XA   0 -0.00900 -0.00900 DABH C4      4
   2     4 1     6 2    23 1     0 0     0 0     0 0   -9.090000   -6.302600   15.042200     1XA   0 -0.15000 -0.15000 DABH C5      5
   2     1 1     5 2    24 1     0 0     0 0     0 0   -9.167300   -7.261400   14.029300     1XA   0 -0.15000 -0.15000 DABH C6      6
  25     1 1    25 1    26 1     0 0     0 0     0 0   -8.091300   -8.719000   12.418100     1XA   0 -0.90000 -0.90000 DABH N7      7
  49     4 1     9 2    10 2    11 1     0 0     0 0   -7.754600   -4.539300   16.673901     1XA   0  1.49700  1.49700 DABH S8      8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -6.430500   -3.950200   16.617100     1XA   0 -0.65000 -0.65000 DABH O9      9
  15     8 2     0 0     0 0     0 0     0 0     0 0   -8.205500   -5.193700   17.886200     1XA   0 -0.65000 -0.65000 DABH O10    10
  25     8 1    12 2     0 0     0 0     0 0     0 0   -8.859300   -3.434900   16.247700     1XA   0 -0.63800 -0.63800 DABH N11    11
   2    11 2    13 1    17 1     0 0     0 0     0 0   -8.750000   -2.648900   15.223900     1XA   0  0.48560  0.48560 DABH C12    12
   2    12 1    14 2    27 1     0 0     0 0     0 0   -7.650200   -2.572000   14.223900     1XA   0 -0.13560 -0.13560 DABH C13    13
   2    13 2    15 1    18 1     0 0     0 0     0 0   -7.784300   -1.685100   13.221000     1XA   0  0.24770  0.24770 DABH C14    14
  25    14 1    16 2     0 0     0 0     0 0     0 0   -8.865800   -0.837300   13.053100     1XA   0 -0.62100 -0.62100 DABH N15    15
   2    15 2    17 1    20 1     0 0     0 0     0 0   -9.811400   -0.900600   13.944100     1XA   0  0.43900  0.43900 DABH C16    16
  25    12 1    16 1    28 1     0 0     0 0     0 0   -9.776200   -1.768300   15.000700     1XA   0 -0.50000 -0.50000 DABH N17    17
  16    14 1    19 1     0 0     0 0     0 0     0 0   -6.738600   -1.646400   12.304600     1XA   0 -0.35670 -0.35670 DABH O18    18
   3    18 1    29 1    30 1    31 1     0 0     0 0   -6.870800   -0.640000   11.306200     1XA   0  0.28000  0.28000 DABH C19    19
   3    16 1    32 1    33 1    34 1     0 0     0 0  -11.002500    0.009100   13.806500     1XA   0  0.06100  0.06100 DABH C20    20
  41     2 1     0 0     0 0     0 0     0 0     0 0   -5.861700   -7.561000   13.299800     1XA   0  0.15000  0.15000 DABH H2     21
  41     3 1     0 0     0 0     0 0     0 0     0 0   -5.702900   -5.858000   15.071900     1XA   0  0.15000  0.15000 DABH H3     22
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.993100   -5.984600   15.557500     1XA   0  0.15000  0.15000 DABH H5     23
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.135000   -7.688700   13.778000     1XA   0  0.15000  0.15000 DABH H6     24
  43     7 1     0 0     0 0     0 0     0 0     0 0   -7.312600   -8.751300   11.767400     1XA   0  0.40000  0.40000 DABH H7     25
  43     7 1     0 0     0 0     0 0     0 0     0 0   -8.988500   -8.799000   11.950100     1XA   0  0.40000  0.40000 DABH H71    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.770200   -3.191700   14.294800     1XA   0  0.15000  0.15000 DABH H13    27
  43    17 1     0 0     0 0     0 0     0 0     0 0  -10.531000   -1.777400   15.673000     1XA   0  0.40000  0.40000 DABH H17    28
  41    19 1     0 0     0 0     0 0     0 0     0 0   -7.752900   -0.818000   10.681900     1XA   0  0.00000  0.00000 DABH H19    29
  41    19 1     0 0     0 0     0 0     0 0     0 0   -5.988400   -0.690400   10.661300     1XA   0  0.00000  0.00000 DABH H191   30
  41    19 1     0 0     0 0     0 0     0 0     0 0   -6.902500    0.358900   11.754400     1XA   0  0.00000  0.00000 DABH H192   31
  41    20 1     0 0     0 0     0 0     0 0     0 0  -10.869600    0.696600   12.966800     1XA   0  0.00000  0.00000 DABH H20    32
  41    20 1     0 0     0 0     0 0     0 0     0 0  -11.128500    0.586900   14.726500     1XA   0  0.00000  0.00000 DABH H201   33
  41    20 1     0 0     0 0     0 0     0 0     0 0  -11.899300   -0.593800   13.638300     1XA   0  0.00000  0.00000 DABH H202   34
   20    [DABLIB,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1     6 1     8 1     0 0     0 0   -9.643900   -3.811100   15.544200     1XA   0 -0.19500 -0.19500 UNCH C1      1
   3     1 1     7 1     9 1    10 1     0 0     0 0  -10.442900   -4.233700   14.355000     1XA   0  0.19000  0.19000 UNCH C2      2
   3     1 1     4 1     5 1     8 1     0 0     0 0   -8.884000   -4.833000   16.309700     1XA   0  0.46340  0.46340 UNCH C3      3
  56     3 1     0 0     0 0     0 0     0 0     0 0   -8.884000   -4.806400   17.684700     1XA   0 -0.23170 -0.23170 UNCH F1      4
  56     3 1     0 0     0 0     0 0     0 0     0 0   -8.884000   -6.153100   15.924000     1XA   0 -0.23170 -0.23170 UNCH F2      5
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.157500   -3.059900   16.132000     1XA   0  0.10000  0.10000 UNCH H1      6
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.103200   -3.409900   14.057500     1XA   0  0.00000  0.00000 UNCH H2      7
   3     1 1     3 1    11 1    12 1     0 0     0 0   -8.124100   -3.811100   15.544200     1XA   0 -0.19500 -0.19500 UNCH C1B     8
   3     2 1    13 1    14 1    15 1     0 0     0 0   -9.643900   -4.656300   13.165800     1XA   0 -0.19500 -0.19500 UNCH C1J     9
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.103200   -5.057500   14.652500     1XA   0  0.00000  0.00000 UNCH H2J    10
   3     8 1    13 1    16 1    17 1     0 0     0 0   -7.325100   -4.233700   14.355000     1XA   0  0.19000  0.19000 UNCH C2H    11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.610500   -3.059900   16.132000     1XA   0  0.10000  0.10000 UNCH H1B    12
   3     9 1    11 1    14 1    18 1     0 0     0 0   -8.124100   -4.656300   13.165800     1XA   0 -0.19500 -0.19500 UNCH C1H    13
   3     9 1    13 1    19 1    20 1     0 0     0 0   -8.884000   -3.634400   12.400300     1XA   0  0.46340  0.46340 UNCH C3H    14
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.157500   -5.407500   12.578000     1XA   0  0.10000  0.10000 UNCH H1J    15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.664800   -5.057500   14.652500     1XA   0  0.00000  0.00000 UNCH H2H    16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.664800   -3.409900   14.057500     1XA   0  0.00000  0.00000 UNCH H2B    17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.610500   -5.407500   12.578000     1XA   0  0.10000  0.10000 UNCH H1H    18
  56    14 1     0 0     0 0     0 0     0 0     0 0   -8.884000   -3.661000   11.025300     1XA   0 -0.23170 -0.23170 UNCH F1H    19
  56    14 1     0 0     0 0     0 0     0 0     0 0   -8.884000   -2.314300   12.786000     1XA   0 -0.23170 -0.23170 UNCH F2H    20
   31    [DACSAB,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  56     4 1     0 0     0 0     0 0     0 0     0 0    4.040800   -2.180300    6.837900     1XA   0 -0.32900 -0.32900 DACL F1      1
  15     4 2     0 0     0 0     0 0     0 0     0 0    4.623800   -1.331100    4.542000     1XA   0 -0.70000 -0.70000 DACL O11     2
  16     4 1     8 1     0 0     0 0     0 0     0 0    3.267000   -3.521200    4.911400     1XA   0 -0.55120 -0.55120 DACL O1      3
  53     1 1     2 2     3 1     5 1     0 0     0 0    3.556600   -1.995700    5.355200     1XA   0  1.56810  1.56810 DACL P2      4
  25     4 1     6 1     9 1     0 0     0 0     0 0    2.079800   -1.286700    5.451300     1XA   0 -0.80790 -0.80790 DACL N3      5
   3     5 1     7 1    19 1    20 1     0 0     0 0    1.074300   -2.043100    6.189100     1XA   0  0.27000  0.27000 DACL C4      6
   3     6 1     8 1    21 1    22 1     0 0     0 0    0.957600   -3.463400    5.623700     1XA   0  0.00000  0.00000 DACL C5      7
   3     3 1     7 1    17 1    18 1     0 0     0 0    2.286800   -4.206100    5.670200     1XA   0  0.28000  0.28000 DACL C6      8
   3     5 1    10 1    11 1    23 1     0 0     0 0    2.060600    0.167100    5.665700     1XA   0  0.41350  0.41350 DACL C7      9
   3     9 1    24 1    25 1    26 1     0 0     0 0    0.792000    0.818200    5.089600     1XA   0  0.00000  0.00000 DACL C8     10
   2     9 1    12 2    16 1     0 0     0 0     0 0    2.369900    0.590400    7.095500     1XA   0 -0.14350 -0.14350 DACL C9     11
   2    11 2    13 1    27 1     0 0     0 0     0 0    1.374800    0.718400    8.077800     1XA   0 -0.15000 -0.15000 DACL C10    12
   2    12 1    14 2    28 1     0 0     0 0     0 0    1.700800    1.097800    9.382400     1XA   0 -0.15000 -0.15000 DACL C11    13
   2    13 2    15 1    29 1     0 0     0 0     0 0    3.025600    1.352500    9.726600     1XA   0 -0.15000 -0.15000 DACL C12    14
   2    14 1    16 2    30 1     0 0     0 0     0 0    4.026400    1.228100    8.767500     1XA   0 -0.15000 -0.15000 DACL C13    15
   2    11 1    15 2    31 1     0 0     0 0     0 0    3.702000    0.850300    7.463100     1XA   0 -0.15000 -0.15000 DACL C14    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.641600   -4.321200    6.700100     1XA   0  0.00000  0.00000 DACL H31    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.169700   -5.207400    5.244500     1XA   0  0.00000  0.00000 DACL H32    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.336900   -2.103100    7.251700     1XA   0  0.00000  0.00000 DACL H41    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.084200   -1.583200    6.116900     1XA   0  0.00000  0.00000 DACL H42    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.204800   -4.021900    6.191100     1XA   0  0.00000  0.00000 DACL H51    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.610900   -3.404300    4.584200     1XA   0  0.00000  0.00000 DACL H52    22
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.859900    0.588900    5.039700     1XA   0  0.00000  0.00000 DACL H7     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.123300    0.528100    5.613400     1XA   0  0.00000  0.00000 DACL H81    24
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.668700    0.551600    4.033600     1XA   0  0.00000  0.00000 DACL H82    25
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.864400    1.910800    5.146100     1XA   0  0.00000  0.00000 DACL H83    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.332000    0.520600    7.844600     1XA   0  0.15000  0.15000 DACL H10    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.918800    1.193600   10.131400     1XA   0  0.15000  0.15000 DACL H11    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.278600    1.646600   10.741700     1XA   0  0.15000  0.15000 DACL H12    29
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.062400    1.423400    9.032600     1XA   0  0.15000  0.15000 DACL H13    30
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.504300    0.758700    6.731800     1XA   0  0.15000  0.15000 DACL H14    31
   35    [DACYIP,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     0 0     0 0     0 0     0 0     0 0  -10.898100   -2.152700   14.355000     1XA   0 -0.67730 -0.67730 UNCH S9      1
  53     1 2     3 1     4 1    22 1     0 0     0 0   -9.341100   -3.344400   14.355000     1XA   0  1.00720  1.00720 UNCH P1      2
  25     2 1     9 1    23 1     0 0     0 0     0 0   -7.848300   -2.592600   14.355000     1XA   0 -0.80790 -0.80790 UNCH N7      3
   3     2 1     5 1     6 1     7 1     0 0     0 0   -9.398200   -4.756800   15.554000     1XA   0 -0.03100 -0.03100 UNCH C2      4
   3     4 1     8 1    10 1    22 1     0 0     0 0  -10.021200   -5.584700   14.354900     1XA   0  0.00000  0.00000 UNCH C3      5
   3     4 1    11 1    12 1    13 1     0 0     0 0  -10.385600   -4.610800   16.720699     1XA   0  0.00000  0.00000 UNCH C4      6
   3     4 1    14 1    15 1    16 1     0 0     0 0   -8.057600   -5.242200   16.113899     1XA   0  0.00000  0.00000 UNCH C5      7
   3     5 1    17 1    18 1    24 1     0 0     0 0   -9.785600   -7.092700   14.354900     1XA   0  0.00000  0.00000 UNCH C6      8
   3     3 1    19 1    20 1    21 1     0 0     0 0   -7.510600   -1.800900   15.541300     1XA   0  0.27000  0.27000 UNCH C8      9
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.118900   -5.471500   14.354900     1XA   0  0.00000  0.00000 UNCH H31    10
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.395600   -4.363300   16.381901     1XA   0  0.00000  0.00000 UNCH H41    11
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.458700   -5.545600   17.287600     1XA   0  0.00000  0.00000 UNCH H42    12
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.058000   -3.822500   17.406700     1XA   0  0.00000  0.00000 UNCH H43    13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.274700   -5.303400   15.360200     1XA   0  0.00000  0.00000 UNCH H51    14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.695700   -4.570200   16.898300     1XA   0  0.00000  0.00000 UNCH H52    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.159700   -6.234900   16.566000     1XA   0  0.00000  0.00000 UNCH H53    16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.720700   -7.342400   14.354900     1XA   0  0.00000  0.00000 UNCH H61    17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.239700   -7.551200   13.470400     1XA   0  0.00000  0.00000 UNCH H62    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.442900   -1.556500   15.556500     1XA   0  0.00000  0.00000 UNCH H81    19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.721200   -2.359900   16.456400     1XA   0  0.00000  0.00000 UNCH H82    20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.084500   -0.869000   15.585100     1XA   0  0.00000  0.00000 UNCH H83    21
   3     2 1     5 1    25 1    26 1     0 0     0 0   -9.398200   -4.756800   13.155900     1XA   0 -0.03100 -0.03100 UNCH C2G    22
   3     3 1    27 1    28 1    29 1     0 0     0 0   -7.510600   -1.800800   13.168700     1XA   0  0.27000  0.27000 UNCH C8G    23
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.239700   -7.551300   15.239400     1XA   0  0.00000  0.00000 UNCH H62G   24
   3    22 1    30 1    31 1    32 1     0 0     0 0  -10.385600   -4.610700   11.989200     1XA   0  0.00000  0.00000 UNCH C4G    25
   3    22 1    33 1    34 1    35 1     0 0     0 0   -8.057600   -5.242100   12.596000     1XA   0  0.00000  0.00000 UNCH C5G    26
  41    23 1     0 0     0 0     0 0     0 0     0 0   -6.442900   -1.556400   13.153500     1XA   0  0.00000  0.00000 UNCH H81G   27
  41    23 1     0 0     0 0     0 0     0 0     0 0   -7.721200   -2.359800   12.253600     1XA   0  0.00000  0.00000 UNCH H82G   28
  41    23 1     0 0     0 0     0 0     0 0     0 0   -8.084500   -0.869000   13.124900     1XA   0  0.00000  0.00000 UNCH H83G   29
  41    25 1     0 0     0 0     0 0     0 0     0 0  -11.395600   -4.363200   12.328000     1XA   0  0.00000  0.00000 UNCH H41G   30
  41    25 1     0 0     0 0     0 0     0 0     0 0  -10.458700   -5.545500   11.422200     1XA   0  0.00000  0.00000 UNCH H42G   31
  41    25 1     0 0     0 0     0 0     0 0     0 0  -10.058000   -3.822400   11.303200     1XA   0  0.00000  0.00000 UNCH H43G   32
  41    26 1     0 0     0 0     0 0     0 0     0 0   -7.274700   -5.303400   13.349600     1XA   0  0.00000  0.00000 UNCH H51G   33
  41    26 1     0 0     0 0     0 0     0 0     0 0   -7.695700   -4.570100   11.811600     1XA   0  0.00000  0.00000 UNCH H52G   34
  41    26 1     0 0     0 0     0 0     0 0     0 0   -8.159700   -6.234800   12.143800     1XA   0  0.00000  0.00000 UNCH H53G   35
   32    [DADDAN,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    13 1    14 1     0 0     0 0     0 0     0 0   -6.834000   -3.207900   13.540700     1XA   0 -0.43000 -0.43000 UNCH O10     1
  15    14 2     0 0     0 0     0 0     0 0     0 0   -7.170300   -4.161400   11.470200     1XA   0 -0.57000 -0.57000 UNCH O11     2
  15    17 2     0 0     0 0     0 0     0 0     0 0   -7.216600   -5.554200   16.264601     1XA   0 -0.57000 -0.57000 UNCH O14     3
  16    11 1    17 1     0 0     0 0     0 0     0 0   -8.781800   -4.720900   14.802300     1XA   0 -0.43000 -0.43000 UNCH O15     4
  26     8 1     9 1    12 1     0 0     0 0     0 0  -10.995700   -2.383800   14.834900     1XA   0 -0.81000 -0.81000 UNCH N4      5
   2     7 2    12 1    13 1     0 0     0 0     0 0   -9.017600   -2.201500   13.512500     1XA   0 -0.27640 -0.27640 UNCH C1      6
   2     6 2     8 1    18 1     0 0     0 0     0 0  -10.061400   -2.133200   12.678500     1XA   0 -0.28820 -0.28820 UNCH C2      7
   3     5 1     7 1    21 1    22 1     0 0     0 0  -11.353200   -2.239400   13.411300     1XA   0  0.40820  0.40820 UNCH C3      8
   3     5 1    10 1    23 1    24 1     0 0     0 0  -11.448700   -3.659900   15.403400     1XA   0  0.27000  0.27000 UNCH C5      9
   3     9 1    11 1    25 1    26 1     0 0     0 0  -10.388100   -4.002000   16.436800     1XA   0  0.00000  0.00000 UNCH C6     10
   3     4 1    10 1    12 1    19 1     0 0     0 0   -9.105700   -3.645200   15.704300     1XA   0  0.28000  0.28000 UNCH C7     11
   3     5 1     6 1    11 1    20 1     0 0     0 0   -9.499200   -2.372100   14.920300     1XA   0  0.40820  0.40820 UNCH C8     12
   3     1 1     6 1    27 1    28 1     0 0     0 0   -7.576800   -2.048900   13.151500     1XA   0  0.41820  0.41820 UNCH C9     13
   2     1 1     2 2    15 1     0 0     0 0     0 0   -6.764800   -4.210300   12.622200     1XA   0  0.65900  0.65900 UNCH C11    14
   3    14 1    16 1    29 1    30 1     0 0     0 0   -6.164400   -5.443300   13.253400     1XA   0  0.06100  0.06100 UNCH C12    15
   3    15 1    17 1    31 1    32 1     0 0     0 0   -7.236700   -6.262800   13.954800     1XA   0  0.06100  0.06100 UNCH C13    16
   2     3 2     4 1    16 1     0 0     0 0     0 0   -7.740100   -5.513800   15.161300     1XA   0  0.65900  0.65900 UNCH C14    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.997600   -1.993700   11.608600     1XA   0  0.15000  0.15000 UNCH H2     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.283800   -3.431700   16.396999     1XA   0  0.00000  0.00000 UNCH H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.228200   -1.488700   15.512600     1XA   0  0.00000  0.00000 UNCH H8     20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.947000   -3.073100   13.020800     1XA   0  0.00000  0.00000 UNCH H31    21
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.933400   -1.320300   13.277300     1XA   0  0.00000  0.00000 UNCH H32    22
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.439100   -3.560100   15.857500     1XA   0  0.00000  0.00000 UNCH H51    23
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.492700   -4.461900   14.655100     1XA   0  0.00000  0.00000 UNCH H52    24
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.509100   -3.377600   17.330000     1XA   0  0.00000  0.00000 UNCH H61    25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.436900   -5.056000   16.726500     1XA   0  0.00000  0.00000 UNCH H62    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.438200   -1.827200   12.086400     1XA   0  0.00000  0.00000 UNCH H91    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.157000   -1.198700   13.700300     1XA   0  0.00000  0.00000 UNCH H92    28
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.694200   -6.032300   12.458000     1XA   0  0.00000  0.00000 UNCH H121   29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.362800   -5.143400   13.938600     1XA   0  0.00000  0.00000 UNCH H122   30
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.076700   -6.493300   13.289400     1XA   0  0.00000  0.00000 UNCH H131   31
  41    16 1     0 0     0 0     0 0     0 0     0 0   -6.829900   -7.220700   14.297000     1XA   0  0.00000  0.00000 UNCH H132   32
   19    [DADLAV,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     5 2     0 0     0 0     0 0     0 0     0 0  -11.266200   -4.881100   16.277300     1XA   0 -0.57000 -0.57000 DADG O1      1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -8.347600   -5.588300   11.904000     1XA   0 -0.57000 -0.57000 DADG O2      2
  25     5 1     8 1    12 1     0 0     0 0     0 0   -8.950300   -4.636500   16.293301     1XA   0 -0.53900 -0.53900 DADG N1      3
  25     6 1    13 1    14 1     0 0     0 0     0 0  -10.994200   -4.971900   13.332800     1XA   0 -0.90000 -0.90000 DADG N2      4
   2     1 2     3 1     6 1     0 0     0 0     0 0  -10.190700   -4.786100   15.715700     1XA   0  0.61560  0.61560 DADG C1      5
   2     4 1     5 1     7 2     0 0     0 0     0 0   -9.960300   -4.838000   14.229200     1XA   0  0.11440  0.11440 DADG C2      6
   2     6 2     8 1     9 1     0 0     0 0     0 0   -8.627600   -4.745500   14.083900     1XA   0  0.01440  0.01440 DADG C3      7
   2     3 1     7 1    11 2     0 0     0 0     0 0   -7.962100   -4.625000   15.358100     1XA   0  0.10900  0.10900 DADG C4      8
   2     2 2     7 1    10 1     0 0     0 0     0 0   -8.007000   -4.752600   12.742900     1XA   0  0.49460  0.49460 DADG C5      9
   3     9 1    17 1    18 1    19 1     0 0     0 0   -6.973200   -3.706100   12.422900     1XA   0  0.06100  0.06100 DADG C6     10
   2     8 2    15 1    16 1     0 0     0 0     0 0   -6.666600   -4.551900   15.663700     1XA   0 -0.30000 -0.30000 DADG C7     11
  43     3 1     0 0     0 0     0 0     0 0     0 0   -8.827000   -4.596200   17.294201     1XA   0  0.37000  0.37000 DADG H1     12
  43     4 1     0 0     0 0     0 0     0 0     0 0  -10.697500   -5.442400   12.475500     1XA   0  0.40000  0.40000 DADG H2     13
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.807700   -5.411800   13.764600     1XA   0  0.40000  0.40000 DADG H3     14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.334300   -4.479300   16.695000     1XA   0  0.15000  0.15000 DADG H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.888700   -4.577400   14.909000     1XA   0  0.15000  0.15000 DADG H5     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.024700   -2.869300   13.124600     1XA   0  0.00000  0.00000 DADG H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.167300   -3.309800   11.421900     1XA   0  0.00000  0.00000 DADG H7     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.977100   -4.153800   12.454800     1XA   0  0.00000  0.00000 DADG H8     19
   19    [DADLEZ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1     2 1     0 0     0 0     0 0     0 0   -8.826800   -2.877100   13.215800     1XA   0 -0.22670 -0.22670 DADL O1      1
   2     1 1     6 2     3 1     0 0     0 0     0 0   -8.131200   -2.580800   14.350500     1XA   0  0.58560  0.58560 DADL C1      2
   2     2 1     7 1     4 2     0 0     0 0     0 0   -8.218800   -3.659200   15.357100     1XA   0  0.11440  0.11440 DADL C2      3
   2     3 2     8 1     5 1     0 0     0 0     0 0   -9.023400   -4.551900   14.790700     1XA   0  0.01440  0.01440 DADL C3      4
   2     1 1     4 1    10 2     0 0     0 0     0 0   -9.422300   -4.103900   13.496100     1XA   0  0.07670  0.07670 DADL C4      5
  25     2 2    19 1     0 0     0 0     0 0     0 0   -7.501600   -1.465600   14.472600     1XA   0 -0.85000 -0.85000 DADL N1      6
  25     3 1    16 1    15 1     0 0     0 0     0 0   -7.570600   -3.589600   16.564899     1XA   0 -0.90000 -0.90000 DADL N2      7
   2     4 1    11 1     9 2     0 0     0 0     0 0   -9.379300   -5.811700   15.472500     1XA   0  0.49460  0.49460 DADL C5      8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.755900   -5.798400   16.645300     1XA   0 -0.57000 -0.57000 DADL O2      9
   2     5 2    18 1    17 1     0 0     0 0     0 0  -10.265800   -4.669300   12.628100     1XA   0 -0.30000 -0.30000 DADL C6     10
   3     8 1    14 1    13 1    12 1     0 0     0 0   -9.249600   -7.103700   14.710400     1XA   0  0.06100  0.06100 DADL C7     11
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.627000   -6.979100   13.820400     1XA   0  0.00000  0.00000 DADL H1     12
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.765900   -7.846800   15.351100     1XA   0  0.00000  0.00000 DADL H2     13
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.241400   -7.457500   14.418900     1XA   0  0.00000  0.00000 DADL H3     14
  43     7 1     0 0     0 0     0 0     0 0     0 0   -8.073100   -4.086700   17.301901     1XA   0  0.40000  0.40000 DADL H4     15
  43     7 1     0 0     0 0     0 0     0 0     0 0   -7.356900   -2.620800   16.810101     1XA   0  0.40000  0.40000 DADL H5     16
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.778100   -5.603700   12.824500     1XA   0  0.15000  0.15000 DADL H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.480300   -4.183000   11.680500     1XA   0  0.15000  0.15000 DADL H7     18
  43     6 1     0 0     0 0     0 0     0 0     0 0   -7.639500   -0.943700   13.600200     1XA   0  0.40000  0.40000 DADL H8     19
   22    [DAFKIE,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1     9 1     0 0     0 0     0 0   -9.345200   -4.001300   14.313600     1XA   0  0.17900  0.17900 UNCH C1      1
   2     1 2     3 1    12 1     0 0     0 0     0 0   -8.275400   -3.137500   14.565400     1XA   0 -0.15000 -0.15000 UNCH C2      2
   2     2 1     4 2    13 1     0 0     0 0     0 0   -7.327100   -2.870700   13.573700     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 2     5 1     7 1     0 0     0 0     0 0   -7.447000   -3.451200   12.305300     1XA   0 -0.14350 -0.14350 UNCH C4      4
   2     4 1     6 2    14 1     0 0     0 0     0 0   -8.516100   -4.318600   12.051800     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 1     5 2    15 1     0 0     0 0     0 0   -9.462000   -4.582700   13.046200     1XA   0 -0.15000 -0.15000 UNCH C6      6
   3     4 1    16 1    17 1    18 1     0 0     0 0   -6.411800   -3.193100   11.250700     1XA   0  0.14350  0.14350 UNCH C7      7
   3    11 1    19 1    20 1    21 1     0 0     0 0  -11.679600   -4.623000   17.565701     1XA   0  0.30010  0.30010 UNCH C8      8
  25     1 1    10 2     0 0     0 0     0 0     0 0  -10.306800   -4.236600   15.310800     1XA   0 -0.17900 -0.17900 UNCH N1      9
  25     9 2    11 1     0 0     0 0     0 0     0 0  -10.136300   -5.366100   15.810800     1XA   0 -0.06200 -0.06200 UNCH N2     10
  26     8 1    10 1    22 1     0 0     0 0     0 0  -11.051200   -5.661600   16.779600     1XA   0 -0.60810 -0.60810 UNCH N3     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.179500   -2.675700   15.544300     1XA   0  0.15000  0.15000 UNCH H2     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.496700   -2.205300   13.798400     1XA   0  0.15000  0.15000 UNCH H3     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.622300   -4.793000   11.078900     1XA   0  0.15000  0.15000 UNCH H5     14
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.295100   -5.249300   12.838900     1XA   0  0.15000  0.15000 UNCH H6     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.983100   -2.191500   11.361100     1XA   0  0.00000  0.00000 UNCH H71    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.608500   -3.932400   11.326200     1XA   0  0.00000  0.00000 UNCH H72    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.851800   -3.249000   10.249500     1XA   0  0.00000  0.00000 UNCH H73    18
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.342000   -5.103900   18.290100     1XA   0  0.00000  0.00000 UNCH H81    19
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.911500   -4.057200   18.099199     1XA   0  0.00000  0.00000 UNCH H82    20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.273100   -3.968600   16.922300     1XA   0  0.00000  0.00000 UNCH H83    21
  43    11 1     0 0     0 0     0 0     0 0     0 0  -10.785700   -6.506200   17.275900     1XA   0  0.37000  0.37000 UNCH H31    22
   11    [DAFPUV,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1     5 1     0 0     0 0     0 0     0 0   -8.062400   -5.777500   12.429000     1XA   0  0.24180  0.24180 DAFN O1      1
  18     6 1     0 0     0 0     0 0     0 0     0 0   -9.679300   -2.805700   15.259200     1XA   0 -0.52000 -0.52000 DAFN O2      2
  15     6 2     0 0     0 0     0 0     0 0     0 0   -9.981200   -2.310400   13.137100     1XA   0 -0.52000 -0.52000 DAFN O3      3
  25     1 1     8 2     0 0     0 0     0 0     0 0   -8.812900   -4.601800   12.412100     1XA   0 -0.40970 -0.40970 DAFN N1      4
  25     1 1     9 2     0 0     0 0     0 0     0 0   -7.645000   -6.095300   13.718700     1XA   0 -0.40970 -0.40970 DAFN N2      5
  31     2 1     3 2     8 1     0 0     0 0     0 0   -9.544600   -3.031400   14.045500     1XA   0  0.96100  0.96100 DAFN N3      6
  25     9 1    10 1    11 1     0 0     0 0     0 0   -7.921300   -5.066300   15.833600     1XA   0 -0.88300 -0.88300 DAFN N4      7
   2     4 2     6 1     9 1     0 0     0 0     0 0   -8.832400   -4.219300   13.692700     1XA   0  0.36780  0.36780 DAFN C1      8
   2     5 2     7 1     8 1     0 0     0 0     0 0   -8.120500   -5.124600   14.499800     1XA   0  0.37180  0.37180 DAFN C2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0   -7.554500   -5.884400   16.311600     1XA   0  0.40000  0.40000 DAFN H1     10
  43     7 1     0 0     0 0     0 0     0 0     0 0   -8.466700   -4.444800   16.429600     1XA   0  0.40000  0.40000 DAFN H2     11
   26    [DAGTUA,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 2     7 2    10 1    11 1     0 0     0 0  -10.592600   -4.393400   15.842800     1XA   0  1.33280  1.33280 UNCH S1      1
  49     4 2     8 2     9 1    12 1     0 0     0 0   -7.740500   -6.190400   14.421700     1XA   0  1.33280  1.33280 UNCH S2      2
  16     9 1    13 1     0 0     0 0     0 0     0 0   -7.415200   -3.704700   13.878100     1XA   0 -0.19700 -0.19700 UNCH O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -6.361200   -6.308300   14.858200     1XA   0 -0.65000 -0.65000 UNCH O2      4
  16    10 1    14 1     0 0     0 0     0 0     0 0   -9.860400   -3.111700   13.744900     1XA   0 -0.19700 -0.19700 UNCH O3      5
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.985100   -4.322400   15.439100     1XA   0 -0.65000 -0.65000 UNCH O4      6
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.134600   -5.419100   16.756599     1XA   0 -0.65000 -0.65000 UNCH O5      7
  15     2 2     0 0     0 0     0 0     0 0     0 0   -8.748200   -7.123300   14.881100     1XA   0 -0.65000 -0.65000 UNCH O6      8
  25     2 1     3 1    10 1     0 0     0 0     0 0   -8.259900   -4.543100   14.701100     1XA   0 -0.22100 -0.22100 UNCH N1      9
  25     1 1     5 1     9 1     0 0     0 0     0 0   -9.606400   -4.377900   14.397600     1XA   0 -0.22100 -0.22100 UNCH N2     10
   3     1 1    15 1    16 1    17 1     0 0     0 0  -10.171400   -2.826800   16.584999     1XA   0  0.10520  0.10520 UNCH C1     11
   3     2 1    18 1    19 1    20 1     0 0     0 0   -7.745400   -6.273900   12.639700     1XA   0  0.10520  0.10520 UNCH C2     12
   3     3 1    21 1    22 1    23 1     0 0     0 0   -6.528600   -2.993900   14.737300     1XA   0  0.28000  0.28000 UNCH C3     13
   3     5 1    24 1    25 1    26 1     0 0     0 0  -10.619300   -3.367500   12.566800     1XA   0  0.28000  0.28000 UNCH C4     14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.101300   -2.802100   16.794100     1XA   0  0.00000  0.00000 UNCH H1     15
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.468800   -2.010600   15.925600     1XA   0  0.00000  0.00000 UNCH H2     16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.724900   -2.749300   17.524200     1XA   0  0.00000  0.00000 UNCH H3     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.751700   -6.071300   12.271200     1XA   0  0.00000  0.00000 UNCH H4     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.455100   -7.289200   12.358000     1XA   0  0.00000  0.00000 UNCH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.020800   -5.568100   12.232000     1XA   0  0.00000  0.00000 UNCH H6     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.854400   -2.399400   14.115200     1XA   0  0.00000  0.00000 UNCH H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.093300   -2.316400   15.384400     1XA   0  0.00000  0.00000 UNCH H8     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.929900   -3.681000   15.342000     1XA   0  0.00000  0.00000 UNCH H9     23
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.857400   -2.408300   12.099500     1XA   0  0.00000  0.00000 UNCH H10    24
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.031300   -3.961800   11.861400     1XA   0  0.00000  0.00000 UNCH H11    25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.555100   -3.881400   12.804200     1XA   0  0.00000  0.00000 UNCH H12    26
   23    [DAHBAP,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1    17 1     0 0     0 0     0 0     0 0   -8.586200   -5.517100   15.933600     1XA   0 -0.43550 -0.43550 UNCH O1      1
  15    10 2     0 0     0 0     0 0     0 0     0 0   -6.029600   -6.035100   15.190900     1XA   0 -0.57000 -0.57000 UNCH O2      2
  15    11 2     0 0     0 0     0 0     0 0     0 0  -10.150900   -2.235000   15.469400     1XA   0 -0.57000 -0.57000 UNCH O3      3
  25     1 1     6 1    10 1     0 0     0 0     0 0   -7.913800   -4.738500   14.967500     1XA   0 -0.13350 -0.13350 UNCH N1      4
  25    11 1    12 1    13 1     0 0     0 0     0 0  -10.989700   -4.122400   14.439100     1XA   0 -0.66020 -0.66020 UNCH N2      5
   2     4 1     7 2    11 1     0 0     0 0     0 0   -8.566100   -3.640300   14.463100     1XA   0  0.12340  0.12340 UNCH C6      6
   2     6 2     8 1    14 1     0 0     0 0     0 0   -7.924500   -2.823700   13.609400     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     7 1     9 2    15 1     0 0     0 0     0 0   -6.563300   -3.119400   13.216100     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 2    10 1    16 1     0 0     0 0     0 0   -5.917600   -4.184700   13.714500     1XA   0 -0.13560 -0.13560 UNCH C3      9
   2     2 2     4 1     9 1     0 0     0 0     0 0   -6.608300   -5.076200   14.686400     1XA   0  0.61560  0.61560 UNCH C2     10
   2     3 2     5 1     6 1     0 0     0 0     0 0   -9.960700   -3.283800   14.851400     1XA   0  0.61560  0.61560 UNCH C7     11
   3     5 1    18 1    19 1    20 1     0 0     0 0  -12.327000   -3.880000   14.952000     1XA   0  0.30010  0.30010 UNCH C8     12
   3     5 1    21 1    22 1    23 1     0 0     0 0  -10.806900   -5.361400   13.696800     1XA   0  0.30010  0.30010 UNCH C9     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.400300   -1.932500   13.210100     1XA   0  0.15000  0.15000 UNCH H3     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.076700   -2.449500   12.513600     1XA   0  0.15000  0.15000 UNCH H4     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -4.897600   -4.435500   13.454700     1XA   0  0.15000  0.15000 UNCH H5     16
  42     1 1     0 0     0 0     0 0     0 0     0 0   -7.865100   -6.100000   16.251801     1XA   0  0.40000  0.40000 UNCH H1     17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.576200   -4.671900   15.664700     1XA   0  0.00000  0.00000 UNCH H81    18
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.409500   -2.914300   15.457200     1XA   0  0.00000  0.00000 UNCH H82    19
  41    12 1     0 0     0 0     0 0     0 0     0 0  -13.036600   -3.901800   14.119600     1XA   0  0.00000  0.00000 UNCH H83    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.867900   -5.374500   13.140500     1XA   0  0.00000  0.00000 UNCH H91    21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.827000   -6.198500   14.400400     1XA   0  0.00000  0.00000 UNCH H92    22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.626400   -5.472000   12.980100     1XA   0  0.00000  0.00000 UNCH H93    23
   26    [DAHNAB,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     3 1     4 1     5 1     0 0     0 0   -8.280900   -2.471600   15.757600     1XA   0  0.61160  0.61160 UNCH SI1     1
  57     1 1     0 0     0 0     0 0     0 0     0 0  -10.080100   -1.475200   15.819100     1XA   0 -0.37010 -0.37010 UNCH CL1     2
   3     1 1     6 1     7 1     8 1     0 0     0 0   -6.937000   -1.215800   15.484800     1XA   0 -0.08050 -0.08050 UNCH C1      3
   3     1 1     9 1    10 1    14 1     0 0     0 0   -8.345000   -3.688000   14.308200     1XA   0 -0.08050 -0.08050 UNCH C2      4
   3     1 1    11 1    12 1    13 1     0 0     0 0   -8.051700   -3.363700   17.370501     1XA   0 -0.08050 -0.08050 UNCH C3      5
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.911100   -0.483600   16.297701     1XA   0  0.00000  0.00000 UNCH H11     6
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.089600   -0.673100   14.546800     1XA   0  0.00000  0.00000 UNCH H12     7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -5.956200   -1.698900   15.437000     1XA   0  0.00000  0.00000 UNCH H13     8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.353800   -4.151200   14.229900     1XA   0  0.00000  0.00000 UNCH H21     9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.487600   -3.102400   13.391500     1XA   0  0.00000  0.00000 UNCH H22    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.874300   -4.059900   17.559900     1XA   0  0.00000  0.00000 UNCH H31    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.120200   -3.938000   17.369600     1XA   0  0.00000  0.00000 UNCH H32    12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.009800   -2.659300   18.207001     1XA   0  0.00000  0.00000 UNCH H33    13
   3     4 1    15 1    16 1    17 1     0 0     0 0   -9.423000   -4.779300   14.401800     1XA   0 -0.08050 -0.08050 UNCH C2A    14
  60    14 1    18 1    19 1    20 1     0 0     0 0   -9.487200   -5.995700   12.952400     1XA   0  0.61160  0.61160 UNCH SI1A   15
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.414200   -4.316100   14.480100     1XA   0  0.00000  0.00000 UNCH H21A   16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.280500   -5.364900   15.318400     1XA   0  0.00000  0.00000 UNCH H22A   17
  57    15 1     0 0     0 0     0 0     0 0     0 0   -7.687900   -6.992100   12.890800     1XA   0 -0.37010 -0.37010 UNCH CL1A   18
   3    15 1    21 1    22 1    23 1     0 0     0 0  -10.831100   -7.251600   13.225200     1XA   0 -0.08050 -0.08050 UNCH C1A    19
   3    15 1    24 1    25 1    26 1     0 0     0 0   -9.716400   -5.103600   11.339500     1XA   0 -0.08050 -0.08050 UNCH C3A    20
  41    19 1     0 0     0 0     0 0     0 0     0 0  -10.856900   -7.983700   12.412300     1XA   0  0.00000  0.00000 UNCH H11A   21
  41    19 1     0 0     0 0     0 0     0 0     0 0  -10.678500   -7.794200   14.163200     1XA   0  0.00000  0.00000 UNCH H12A   22
  41    19 1     0 0     0 0     0 0     0 0     0 0  -11.811800   -6.768400   13.273000     1XA   0  0.00000  0.00000 UNCH H13A   23
  41    20 1     0 0     0 0     0 0     0 0     0 0   -8.893700   -4.407400   11.150100     1XA   0  0.00000  0.00000 UNCH H31A   24
  41    20 1     0 0     0 0     0 0     0 0     0 0  -10.647800   -4.529300   11.340400     1XA   0  0.00000  0.00000 UNCH H32A   25
  41    20 1     0 0     0 0     0 0     0 0     0 0   -9.758200   -5.808000   10.503000     1XA   0  0.00000  0.00000 UNCH H33A   26
   31    [DAJXER,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     8 1    15 1     0 0     0 0     0 0   -9.251800   -4.191100   15.558700     1XA   0 -0.58510 -0.58510 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0  -10.123000   -3.148300   15.795300     1XA   0  0.69000  0.69000 UNCH C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.974500   -3.170400   16.682899     1XA   0 -0.57000 -0.57000 UNCH O1      3
  25     2 1     5 1    18 1     0 0     0 0     0 0  -10.018100   -2.050600   14.991900     1XA   0 -0.49000 -0.49000 UNCH N3      4
   2     4 1     6 2     7 1     0 0     0 0     0 0   -9.349500   -1.914100   13.798000     1XA   0  0.57700  0.57700 UNCH C4      5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -9.503200   -0.875500   13.146400     1XA   0 -0.57000 -0.57000 UNCH O2      6
   3     5 1     8 1     9 1    13 1     0 0     0 0   -8.411100   -3.080100   13.401900     1XA   0  0.05300  0.05300 UNCH C5      7
   3     1 1     7 1    14 1    19 1     0 0     0 0   -8.280600   -4.226800   14.436100     1XA   0  0.22500  0.22500 UNCH C6      8
   3     7 1    23 1    24 1    25 1     0 0     0 0   -7.026700   -2.551400   12.990500     1XA   0  0.00000  0.00000 UNCH C7      9
  25    11 1    14 1    17 1     0 0     0 0     0 0   -9.787600   -6.013600   13.439600     1XA   0 -0.66410 -0.66410 UNCH N11    10
   2    10 1    12 2    20 1     0 0     0 0     0 0  -10.763000   -5.250900   12.870200     1XA   0  0.44000  0.44000 UNCH C21    11
  25    11 2    13 1     0 0     0 0     0 0     0 0  -10.421000   -4.158600   12.262300     1XA   0 -0.73700 -0.73700 UNCH N31    12
   3     7 1    12 1    14 1    21 1     0 0     0 0   -8.948300   -4.096800   12.363200     1XA   0  0.28700  0.28700 UNCH C41    13
   3     8 1    10 1    13 1    22 1     0 0     0 0   -8.565900   -5.264900   13.316700     1XA   0  0.24500  0.24500 UNCH C51    14
   3     1 1    16 1    26 1    27 1     0 0     0 0   -9.378100   -5.401500   16.366899     1XA   0  0.30010  0.30010 UNCH C8     15
   3    15 1    17 1    28 1    29 1     0 0     0 0  -10.423000   -6.361300   15.802900     1XA   0  0.00000  0.00000 UNCH C9     16
   3    10 1    16 1    30 1    31 1     0 0     0 0   -9.992600   -6.993400   14.481700     1XA   0  0.36910  0.36910 UNCH C10    17
  43     4 1     0 0     0 0     0 0     0 0     0 0  -10.686800   -1.320000   15.184400     1XA   0  0.37000  0.37000 UNCH H3     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.267800   -4.329400   14.848900     1XA   0  0.00000  0.00000 UNCH H6     19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.801300   -5.599800   12.989200     1XA   0  0.06000  0.06000 UNCH H21    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.460400   -4.107300   11.383500     1XA   0  0.00000  0.00000 UNCH H41    21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.711400   -5.870400   13.001400     1XA   0  0.00000  0.00000 UNCH H51    22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.341800   -3.364900   12.725700     1XA   0  0.00000  0.00000 UNCH H71    23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.105800   -1.889300   12.121200     1XA   0  0.00000  0.00000 UNCH H72    24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.570800   -1.983500   13.809000     1XA   0  0.00000  0.00000 UNCH H73    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.396400   -5.885000   16.431700     1XA   0  0.00000  0.00000 UNCH H81    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.662300   -5.118300   17.387100     1XA   0  0.00000  0.00000 UNCH H82    27
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.382000   -5.844500   15.676500     1XA   0  0.00000  0.00000 UNCH H91    28
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.588100   -7.164700   16.530600     1XA   0  0.00000  0.00000 UNCH H92    29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.074100   -7.574900   14.626400     1XA   0  0.00000  0.00000 UNCH H101   30
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.761600   -7.705000   14.158600     1XA   0  0.00000  0.00000 UNCH H102   31
   34    [DAKBAS,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  51     8 1     0 0     0 0     0 0     0 0     0 0  -10.196000   -5.894100   17.948299     1XA   0 -0.95000 -0.95000 DAKB S1      1
  15    21 2     0 0     0 0     0 0     0 0     0 0   -6.162300   -5.556000   12.407500     1XA   0 -0.57000 -0.57000 DAKB O1      2
  18     7 1     0 0     0 0     0 0     0 0     0 0   -9.619600   -5.930900   10.894100     1XA   0 -0.52000 -0.52000 DAKB O2      3
  15     7 2     0 0     0 0     0 0     0 0     0 0  -11.422600   -4.731100   10.530000     1XA   0 -0.52000 -0.52000 DAKB O3      4
  25    23 1     9 1     8 1     0 0     0 0     0 0   -8.064000   -6.017600   16.363701     1XA   0 -0.60000 -0.60000 DAKB N1      5
  24    13 3     0 0     0 0     0 0     0 0     0 0  -12.581900   -5.290700   14.764900     1XA   0 -0.55710 -0.55710 DAKB N2      6
  31     3 1     4 2    20 1     0 0     0 0     0 0  -10.330400   -4.933600   11.078900     1XA   0  0.90700  0.90700 DAKB N3      7
   2     1 1     5 1    12 2     0 0     0 0     0 0   -9.437500   -5.823000   16.370001     1XA   0  0.05000  0.05000 DAKB C1      8
   2     5 1    14 1    10 2     0 0     0 0     0 0   -7.265500   -6.230400   15.262300     1XA   0 -0.03820 -0.03820 DAKB C2      9
   2     9 2    21 1    11 1     0 0     0 0     0 0   -7.797600   -6.044500   14.038700     1XA   0 -0.12380 -0.12380 DAKB C3     10
   3    10 1    24 1    15 1    12 1     0 0     0 0   -9.234600   -5.576200   13.866400     1XA   0  0.41990  0.41990 DAKB C4     11
   2     8 2    11 1    13 1     0 0     0 0     0 0  -10.046600   -5.613800   15.171800     1XA   0 -0.07320 -0.07320 DAKB C5     12
   1     6 3    12 1     0 0     0 0     0 0     0 0  -11.460800   -5.440600   15.035800     1XA   0  0.49210  0.49210 DAKB C6     13
   3     9 1    27 1    26 1    25 1     0 0     0 0   -5.858800   -6.679800   15.544300     1XA   0  0.13820  0.13820 DAKB C7     14
   2    11 1    20 1    16 2     0 0     0 0     0 0   -9.282400   -4.176800   13.231300     1XA   0 -0.14350 -0.14350 DAKB C8     15
   2    15 2    28 1    17 1     0 0     0 0     0 0   -8.786000   -3.083200   13.975600     1XA   0 -0.15000 -0.15000 DAKB C9     16
   2    16 1    29 1    18 2     0 0     0 0     0 0   -8.830500   -1.777100   13.479500     1XA   0 -0.15000 -0.15000 DAKB C10    17
   2    17 2    30 1    19 1     0 0     0 0     0 0   -9.372600   -1.521700   12.224200     1XA   0 -0.15000 -0.15000 DAKB C11    18
   2    18 1    31 1    20 2     0 0     0 0     0 0   -9.867000   -2.575300   11.459600     1XA   0 -0.15000 -0.15000 DAKB C12    19
   2     7 1    15 1    19 2     0 0     0 0     0 0   -9.816900   -3.889900   11.959400     1XA   0  0.13300  0.13300 DAKB C13    20
   2     2 2    10 1    22 1     0 0     0 0     0 0   -7.010000   -6.345300   12.820500     1XA   0  0.49460  0.49460 DAKB C14    21
   3    21 1    34 1    33 1    32 1     0 0     0 0   -7.256400   -7.670200   12.149300     1XA   0  0.06100  0.06100 DAKB C15    22
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.731600   -6.263400   17.293200     1XA   0  0.40000  0.40000 DAKB H1     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.724800   -6.311200   13.218900     1XA   0  0.00000  0.00000 DAKB H4     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.869900   -7.607700   16.126400     1XA   0  0.00000  0.00000 DAKB H17    25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.272300   -6.869000   14.641500     1XA   0  0.00000  0.00000 DAKB H27    26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.331000   -5.916500   16.126101     1XA   0  0.00000  0.00000 DAKB H37    27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.367400   -3.245500   14.971200     1XA   0  0.15000  0.15000 DAKB H9     28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.446100   -0.961000   14.087000     1XA   0  0.15000  0.15000 DAKB H10    29
  41    18 1     0 0     0 0     0 0     0 0     0 0   -9.411200   -0.504000   11.845300     1XA   0  0.15000  0.15000 DAKB H11    30
  41    19 1     0 0     0 0     0 0     0 0     0 0  -10.288400   -2.368200   10.478100     1XA   0  0.15000  0.15000 DAKB H12    31
  41    22 1     0 0     0 0     0 0     0 0     0 0   -7.330600   -7.521100   11.069100     1XA   0  0.00000  0.00000 DAKB H115   32
  41    22 1     0 0     0 0     0 0     0 0     0 0   -8.186800   -8.125200   12.499600     1XA   0  0.00000  0.00000 DAKB H215   33
  41    22 1     0 0     0 0     0 0     0 0     0 0   -6.426000   -8.344700   12.373900     1XA   0  0.00000  0.00000 DAKB H315   34
   20    [DAKCEX,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     9 2     2 1     0 0     0 0     0 0     0 0   -9.381100   -7.312000   15.445100     1XA   0 -0.33810 -0.33810 DAKC N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0  -10.304900   -7.472400   16.446899     1XA   0  0.00000  0.00000 DAKC N2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0  -10.848200   -6.315100   16.784901     1XA   0 -0.41800 -0.41800 DAKC N3      3
  25     3 1     9 1     5 1     0 0     0 0     0 0  -10.268300   -5.408900   15.994300     1XA   0  0.77160  0.77160 DAKC N4      4
  25     4 1     6 2     0 0     0 0     0 0     0 0  -10.575000   -4.091000   16.051701     1XA   0 -0.65200 -0.65200 DAKC N5      5
   2     5 2    14 1     7 1     0 0     0 0     0 0   -9.911400   -3.356100   15.207700     1XA   0  0.57480  0.57480 DAKC C6      6
   2     6 1    10 2     8 1     0 0     0 0     0 0   -8.884600   -3.881900   14.235500     1XA   0  0.08620  0.08620 DAKC C7      7
   2     7 1    13 2     9 1     0 0     0 0     0 0   -8.608800   -5.259300   14.222500     1XA   0  0.00000  0.00000 DAKC C8      8
   2     1 2     4 1     8 1     0 0     0 0     0 0   -9.341800   -6.018400   15.144200     1XA   0  0.18650  0.18650 DAKC C9      9
   2     7 2    20 1    11 1     0 0     0 0     0 0   -8.199300   -3.045800   13.348400     1XA   0 -0.15000 -0.15000 DAKC C10    10
   2    10 1    19 1    12 2     0 0     0 0     0 0   -7.256100   -3.587500   12.467100     1XA   0 -0.15000 -0.15000 DAKC C11    11
   2    11 2    18 1    13 1     0 0     0 0     0 0   -6.989900   -4.960600   12.463300     1XA   0 -0.15000 -0.15000 DAKC C12    12
   2     8 2    12 1    17 1     0 0     0 0     0 0   -7.663500   -5.808300   13.340500     1XA   0 -0.15000 -0.15000 DAKC C13    13
  25     6 1    15 2     0 0     0 0     0 0     0 0  -10.120400   -2.000300   15.155000     1XA   0 -0.52890 -0.52890 DAKC N14    14
 204    14 2    16 2     0 0     0 0     0 0     0 0  -10.967800   -1.569600   15.957800     1XA   0  0.68790  0.68790 DAKC N15    15
 201    15 2     0 0     0 0     0 0     0 0     0 0  -11.736800   -1.131900   16.677200     1XA   0 -0.37000 -0.37000 DAKC N16    16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.456900   -6.876700   13.338100     1XA   0  0.15000  0.15000 DAKC H1     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.254100   -5.368100   11.772800     1XA   0  0.15000  0.15000 DAKC H2     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.724000   -2.934400   11.777600     1XA   0  0.15000  0.15000 DAKC H3     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.384500   -1.974300   13.327700     1XA   0  0.15000  0.15000 DAKC H4     20
   36    [DAKDOI,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1    18 1    22 2     0 0     0 0     0 0    1.575500   -3.362600    7.883300     1XA   0  0.54380  0.54380 UNCH C1      1
   2     1 1     3 2     7 1     0 0     0 0     0 0    1.493500   -2.094300    7.114100     1XA   0  0.08620  0.08620 UNCH C2      2
   2     2 2     4 1    26 1     0 0     0 0     0 0    1.570700   -0.870200    7.789500     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 1     5 2    27 1     0 0     0 0     0 0    1.491400    0.326400    7.074600     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 2     6 1    17 1     0 0     0 0     0 0    1.330900    0.296100    5.690300     1XA   0  0.17700  0.17700 UNCH C5      5
   2     5 1     7 2    28 1     0 0     0 0     0 0    1.246000   -0.920200    5.010200     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     2 1     6 2     8 1     0 0     0 0     0 0    1.328200   -2.130000    5.719000     1XA   0 -0.14350 -0.14350 UNCH C7      7
   3     7 1     9 1    19 1    29 1     0 0     0 0    1.208400   -3.464600    5.002100     1XA   0  0.51260  0.51260 UNCH C8      8
   3     8 1    10 1    30 1    31 1     0 0     0 0   -0.263100   -3.865000    4.869900     1XA   0  0.06100  0.06100 UNCH C9      9
   2     9 1    23 2    24 1     0 0     0 0     0 0   -0.415200   -5.094300    4.030400     1XA   0  0.65900  0.65900 UNCH C10    10
   2    12 1    16 2    19 1     0 0     0 0     0 0    3.304300   -4.745500    5.408200     1XA   0  0.10000  0.10000 UNCH C11    11
   2    11 1    13 2    32 1     0 0     0 0     0 0    3.643200   -4.987700    4.065500     1XA   0 -0.15000 -0.15000 UNCH C12    12
   2    12 2    14 1    33 1     0 0     0 0     0 0    4.955100   -5.259200    3.648600     1XA   0 -0.15000 -0.15000 UNCH C13    13
   2    13 1    15 2    25 1     0 0     0 0     0 0    5.949800   -5.300200    4.628300     1XA   0  0.04000  0.04000 UNCH C14    14
   2    14 2    16 1    20 1     0 0     0 0     0 0    5.673000   -5.089900    5.979100     1XA   0  0.22720  0.22720 UNCH C15    15
   2    11 2    15 1    34 1     0 0     0 0     0 0    4.339600   -4.821500    6.361600     1XA   0 -0.15000 -0.15000 UNCH C16    16
  57     5 1     0 0     0 0     0 0     0 0     0 0    1.229400    1.770300    4.809700     1XA   0 -0.17700 -0.17700 UNCH CL1    17
  25     1 1    19 1    35 1     0 0     0 0     0 0    1.683100   -4.523600    7.146300     1XA   0 -0.41000 -0.41000 UNCH N1     18
  25     8 1    11 1    18 1     0 0     0 0     0 0    1.956000   -4.495400    5.766300     1XA   0 -0.48910 -0.48910 UNCH N2     19
  25    15 1    21 2     0 0     0 0     0 0     0 0    6.776000   -5.171400    6.822500     1XA   0 -0.22720 -0.22720 UNCH N3     20
  25    20 2    25 1     0 0     0 0     0 0     0 0    7.887800   -5.436600    6.158700     1XA   0 -0.22070 -0.22070 UNCH N4     21
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.538300   -3.370400    9.107900     1XA   0 -0.57000 -0.57000 UNCH O1     22
  15    10 2     0 0     0 0     0 0     0 0     0 0   -1.011300   -6.111300    4.341800     1XA   0 -0.57000 -0.57000 UNCH O2     23
  16    10 1    36 1     0 0     0 0     0 0     0 0    0.110000   -4.968100    2.796100     1XA   0 -0.65000 -0.65000 UNCH O3     24
  49    14 1    21 1     0 0     0 0     0 0     0 0    7.642100   -5.597300    4.514200     1XA   0  0.18070  0.18070 UNCH S1     25
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.694900   -0.847300    8.870800     1XA   0  0.15000  0.15000 UNCH H3     26
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.555000    1.274300    7.603100     1XA   0  0.15000  0.15000 UNCH H4     27
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.116100   -0.923200    3.930000     1XA   0  0.15000  0.15000 UNCH H6     28
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.635000   -3.335700    4.000800     1XA   0  0.00000  0.00000 UNCH H8     29
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.856800   -3.069100    4.403900     1XA   0  0.00000  0.00000 UNCH H91    30
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.716900   -4.063500    5.848600     1XA   0  0.00000  0.00000 UNCH H92    31
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.868700   -4.999700    3.300500     1XA   0  0.15000  0.15000 UNCH H12    32
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.182700   -5.442600    2.603300     1XA   0  0.15000  0.15000 UNCH H13    33
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.155500   -4.657000    7.418200     1XA   0  0.15000  0.15000 UNCH H16    34
  43    18 1     0 0     0 0     0 0     0 0     0 0    1.786500   -5.413000    7.626100     1XA   0  0.37000  0.37000 UNCH H10    35
  42    24 1     0 0     0 0     0 0     0 0     0 0   -0.123500   -5.818500    2.362300     1XA   0  0.50000  0.50000 UNCH H30    36
   17    [DANCUQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     3 1    10 1    11 1     0 0     0 0   -8.884000   -4.234800   14.354900     1XA   0  1.32000  1.32000 DAKF SI1     1
  49     1 1     4 1     0 0     0 0     0 0     0 0  -10.035200   -5.573800   13.197500     1XA   0 -0.56000 -0.56000 DAKF S1      2
  49     1 1     5 1     0 0     0 0     0 0     0 0  -10.044700   -2.895800   15.502900     1XA   0 -0.56000 -0.56000 DAKF S2      3
   3     2 1     6 1     7 1    12 1     0 0     0 0   -9.099400   -7.089200   13.619300     1XA   0  0.23000  0.23000 DAKF C1      4
   3     3 1     8 1     9 1    13 1     0 0     0 0   -9.105500   -1.380500   15.088800     1XA   0  0.23000  0.23000 DAKF C2      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.225900   -7.160300   12.960600     1XA   0  0.00000  0.00000 DAKF H11     6
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.734000   -7.957400   13.414800     1XA   0  0.00000  0.00000 DAKF H12     7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.237400   -1.309400   15.754700     1XA   0  0.00000  0.00000 DAKF H21     8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.741800   -0.512200   15.288100     1XA   0  0.00000  0.00000 DAKF H22     9
  49     1 1    12 1     0 0     0 0     0 0     0 0   -7.732700   -5.573800   15.512400     1XA   0 -0.56000 -0.56000 DAKF S1B    10
  49     1 1    13 1     0 0     0 0     0 0     0 0   -7.723200   -2.895800   13.207000     1XA   0 -0.56000 -0.56000 DAKF S2B    11
   3     4 1    10 1    14 1    15 1     0 0     0 0   -8.668500   -7.089200   15.090600     1XA   0  0.23000  0.23000 DAKF C1B    12
   3     5 1    11 1    16 1    17 1     0 0     0 0   -8.662500   -1.380500   13.621100     1XA   0  0.23000  0.23000 DAKF C2B    13
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.542000   -7.160300   15.749300     1XA   0  0.00000  0.00000 DAKF H11B   14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.033900   -7.957400   15.295100     1XA   0  0.00000  0.00000 DAKF H12B   15
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.530600   -1.309400   12.955200     1XA   0  0.00000  0.00000 DAKF H21B   16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.026200   -0.512200   13.421800     1XA   0  0.00000  0.00000 DAKF H22B   17
   29    [DAPSUO03,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    12 1     6 1     3 2     2 2     0 0     0 0   -6.493700   -5.895900   13.597700     1XA   0  1.31800  1.31800 DAPS S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -6.396800   -6.076500   12.160100     1XA   0 -0.65000 -0.65000 DAPS O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -5.423100   -6.349800   14.467300     1XA   0 -0.65000 -0.65000 DAPS O2      3
  25    27 1    26 1     9 1     0 0     0 0     0 0  -11.504800   -8.660900   15.298100     1XA   0 -0.90000 -0.90000 DAPS N1      4
  25    29 1    28 1    15 1     0 0     0 0     0 0   -7.142200   -0.054700   14.650400     1XA   0 -0.90000 -0.90000 DAPS N2      5
   2     1 1    11 2     7 1     0 0     0 0     0 0   -7.994900   -6.689700   14.124800     1XA   0 -0.00900 -0.00900 DAPS C1      6
   2     6 1    18 1     8 2     0 0     0 0     0 0   -8.046900   -7.331700   15.362700     1XA   0 -0.15000 -0.15000 DAPS C2      7
   2     7 2    19 1     9 1     0 0     0 0     0 0   -9.229900   -7.961300   15.759100     1XA   0 -0.15000 -0.15000 DAPS C3      8
   2     4 1     8 1    10 2     0 0     0 0     0 0  -10.368000   -7.926700   14.946400     1XA   0  0.10000  0.10000 DAPS C4      9
   2     9 2    20 1    11 1     0 0     0 0     0 0  -10.273800   -7.341100   13.679500     1XA   0 -0.15000 -0.15000 DAPS C5     10
   2     6 2    10 1    21 1     0 0     0 0     0 0   -9.098000   -6.707500   13.269300     1XA   0 -0.15000 -0.15000 DAPS C6     11
   2     1 1    17 1    13 2     0 0     0 0     0 0   -6.723700   -4.161100   13.912700     1XA   0 -0.00900 -0.00900 DAPS C7     12
   2    12 2    22 1    14 1     0 0     0 0     0 0   -6.504800   -3.662800   15.198200     1XA   0 -0.15000 -0.15000 DAPS C8     13
   2    13 1    23 1    15 2     0 0     0 0     0 0   -6.674900   -2.297600   15.442700     1XA   0 -0.15000 -0.15000 DAPS C9     14
   2     5 1    14 2    16 1     0 0     0 0     0 0   -7.092600   -1.433800   14.424900     1XA   0  0.10000  0.10000 DAPS C10    15
   2    15 1    24 1    17 2     0 0     0 0     0 0   -7.236500   -1.939500   13.128600     1XA   0 -0.15000 -0.15000 DAPS C11    16
   2    12 1    16 2    25 1     0 0     0 0     0 0   -7.070200   -3.302500   12.868600     1XA   0 -0.15000 -0.15000 DAPS C12    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.177000   -7.366200   16.014500     1XA   0  0.15000  0.15000 DAPS H1     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.254500   -8.487600   16.710300     1XA   0  0.15000  0.15000 DAPS H2     19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.118600   -7.380400   12.996200     1XA   0  0.15000  0.15000 DAPS H3     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.048000   -6.254600   12.281900     1XA   0  0.15000  0.15000 DAPS H4     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.183800   -4.317300   16.005199     1XA   0  0.15000  0.15000 DAPS H5     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.471100   -1.909900   16.437901     1XA   0  0.15000  0.15000 DAPS H6     23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.474700   -1.270500   12.305200     1XA   0  0.15000  0.15000 DAPS H7     24
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.193900   -3.673500   11.853800     1XA   0  0.15000  0.15000 DAPS H8     25
  43     4 1     0 0     0 0     0 0     0 0     0 0  -12.357700   -8.353800   14.841300     1XA   0  0.40000  0.40000 DAPS H9     26
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.625800   -8.789100   16.297800     1XA   0  0.40000  0.40000 DAPS H10    27
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.723100    0.454900   13.992100     1XA   0  0.40000  0.40000 DAPS H11    28
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.330600    0.204100   15.613700     1XA   0  0.40000  0.40000 DAPS H12    29
   30    [DARDEF,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     8 1    17 1    18 1     0 0     0 0   -8.109800   -4.658300   11.267200     1XA   0  0.23000  0.23000 UNCH C1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0   -6.718800   -5.485500   12.094900     1XA   0 -0.37100 -0.37100 UNCH S2      2
   2     2 1     4 1     9 2     0 0     0 0     0 0   -7.199000   -4.902400   13.691800     1XA   0  0.64100  0.64100 UNCH C3      3
  25     3 1     5 1     8 1     0 0     0 0     0 0   -8.250200   -4.031900   13.583700     1XA   0 -0.78820 -0.78820 UNCH N4      4
   3     4 1     6 1    11 1    19 1     0 0     0 0   -8.445200   -2.971300   14.567500     1XA   0  0.78010  0.78010 UNCH C5      5
  49     5 1     7 1     0 0     0 0     0 0     0 0   -8.083700   -1.400300   13.652400     1XA   0 -0.46000 -0.46000 UNCH S6      6
   3     6 1     8 1    20 1    21 1     0 0     0 0   -7.901300   -2.226800   12.047600     1XA   0  0.23000  0.23000 UNCH C7      7
   3     1 1     4 1     7 1    22 1     0 0     0 0   -8.583200   -3.581000   12.235500     1XA   0  0.36910  0.36910 UNCH C8      8
  25     3 2    10 1     0 0     0 0     0 0     0 0   -6.631500   -5.226800   14.797100     1XA   0 -0.69600 -0.69600 UNCH N9      9
   3     9 1    23 1    24 1    25 1     0 0     0 0   -5.517100   -6.160600   14.795200     1XA   0  0.24600  0.24600 UNCH C10    10
   2     5 1    12 2    15 1     0 0     0 0     0 0   -9.829700   -2.889700   15.175300     1XA   0  0.04620  0.04620 UNCH C11    11
   2    11 2    13 1    16 1     0 0     0 0     0 0  -10.189900   -2.883200   16.514700     1XA   0 -0.33160 -0.33160 UNCH C12    12
  25    12 1    14 1    26 1     0 0     0 0     0 0  -11.559800   -2.809800   16.517000     1XA   0  0.03320  0.03320 UNCH N13    13
   2    13 1    15 2    27 1     0 0     0 0     0 0  -11.980500   -2.782000   15.219600     1XA   0  0.03650  0.03650 UNCH C14    14
  25    11 1    14 2     0 0     0 0     0 0     0 0  -10.970800   -2.831900   14.384400     1XA   0 -0.56530 -0.56530 UNCH N15    15
   3    12 1    28 1    29 1    30 1     0 0     0 0   -9.381000   -2.945400   17.752701     1XA   0  0.18000  0.18000 UNCH C16    16
  41     1 1     0 0     0 0     0 0     0 0     0 0   -8.895700   -5.406300   11.118800     1XA   0  0.00000  0.00000 UNCH H11    17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -7.818900   -4.259700   10.291300     1XA   0  0.00000  0.00000 UNCH H12    18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.707900   -3.027500   15.375700     1XA   0  0.00000  0.00000 UNCH H5     19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.832600   -2.324600   11.831500     1XA   0  0.00000  0.00000 UNCH H71    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.365700   -1.643600   11.247400     1XA   0  0.00000  0.00000 UNCH H72    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.668300   -3.458300   12.125000     1XA   0  0.00000  0.00000 UNCH H8     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.187200   -6.316500   15.827500     1XA   0  0.00000  0.00000 UNCH H101   23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.658700   -5.767700   14.240600     1XA   0  0.00000  0.00000 UNCH H102   24
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.806600   -7.140100   14.400700     1XA   0  0.00000  0.00000 UNCH H103   25
  43    13 1     0 0     0 0     0 0     0 0     0 0  -12.158400   -2.786800   17.330999     1XA   0  0.27000  0.27000 UNCH H13    26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -13.026300   -2.727100   14.948700     1XA   0  0.15000  0.15000 UNCH H14    27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.788400   -3.865600   17.774799     1XA   0  0.00000  0.00000 UNCH H161   28
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.010900   -2.926900   18.647800     1XA   0  0.00000  0.00000 UNCH H162   29
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.695800   -2.093300   17.803301     1XA   0  0.00000  0.00000 UNCH H163   30
   39    [DARPOB10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     8 2     2 1     0 0     0 0     0 0     0 0   -9.450400   -5.419700   14.654600     1XA   0 -0.59640 -0.59640 A1   P1      1
  60     1 1     7 1     6 1     5 1     0 0     0 0   -8.863800   -5.323400   16.819500     1XA   0  0.59050  0.59050 A1   SI1     2
  26    10 1     9 1     8 1     0 0     0 0     0 0   -8.647300   -2.793600   14.796100     1XA   0 -0.78820 -0.78820 A1   N1      3
  26    13 1    11 1     8 1     0 0     0 0     0 0   -9.332300   -3.561700   12.712400     1XA   0 -0.78820 -0.78820 A1   N2      4
   3     2 1    17 1    16 1    15 1     0 0     0 0   -9.087700   -7.071700   17.505699     1XA   0 -0.08050 -0.08050 A1   C1      5
   3     2 1    20 1    19 1    18 1     0 0     0 0   -7.068700   -4.853600   17.042601     1XA   0 -0.08050 -0.08050 A1   C2      6
   3     2 1    23 1    22 1    21 1     0 0     0 0   -9.970300   -4.184000   17.802200     1XA   0 -0.08050 -0.08050 A1   C3      7
   2     1 2     3 1     4 1     0 0     0 0     0 0   -9.135200   -3.849400   14.055000     1XA   0  0.34740  0.34740 A1   C4      8
   3     3 1    26 1    25 1    24 1     0 0     0 0   -9.585600   -1.724100   15.151900     1XA   0  0.36910  0.36910 A1   C5      9
   3     3 1    39 1    28 1    27 1     0 0     0 0   -7.339900   -2.254200   14.400800     1XA   0  0.36910  0.36910 A1   C6     10
   3     4 1    30 1    29 1    12 1     0 0     0 0  -10.671000   -3.132300   12.265600     1XA   0  0.36910  0.36910 A1   C7     11
   3    11 1    33 1    32 1    31 1     0 0     0 0  -11.527000   -4.253900   11.697500     1XA   0  0.00000  0.00000 A1   C8     12
   3     4 1    35 1    34 1    14 1     0 0     0 0   -8.488500   -4.250400   11.718200     1XA   0  0.36910  0.36910 A1   C9     13
   3    13 1    38 1    37 1    36 1     0 0     0 0   -8.153100   -3.345300   10.542700     1XA   0  0.00000  0.00000 A1   C10    14
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.128600   -7.394700   17.409401     1XA   0  0.00000  0.00000 A1   H11    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.816500   -7.098600   18.565399     1XA   0  0.00000  0.00000 A1   H12    16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.450800   -7.782000   16.970200     1XA   0  0.00000  0.00000 A1   H13    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.901200   -3.793600   16.837000     1XA   0  0.00000  0.00000 A1   H21    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.422600   -5.438200   16.380800     1XA   0  0.00000  0.00000 A1   H22    19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.751400   -5.041900   18.073099     1XA   0  0.00000  0.00000 A1   H23    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.737600   -3.134000   17.610901     1XA   0  0.00000  0.00000 A1   H31    21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.838500   -4.357400   18.875000     1XA   0  0.00000  0.00000 A1   H32    22
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.024700   -4.352200   17.563000     1XA   0  0.00000  0.00000 A1   H33    23
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.548900   -2.137100   15.469300     1XA   0  0.00000  0.00000 A1   H51    24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.188300   -1.135300   15.985500     1XA   0  0.00000  0.00000 A1   H52    25
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.757900   -1.051100   14.305100     1XA   0  0.00000  0.00000 A1   H53    26
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.624500   -3.065400   14.227200     1XA   0  0.00000  0.00000 A1   H61    27
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.932900   -1.623800   15.198700     1XA   0  0.00000  0.00000 A1   H63    28
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.563200   -2.339900   11.516700     1XA   0  0.00000  0.00000 A1   H71    29
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.214800   -2.676200   13.100700     1XA   0  0.00000  0.00000 A1   H72    30
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.100500   -4.662600   10.776700     1XA   0  0.00000  0.00000 A1   H81    31
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.524100   -3.872800   11.453300     1XA   0  0.00000  0.00000 A1   H82    32
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.648700   -5.074100   12.409800     1XA   0  0.00000  0.00000 A1   H83    33
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.539400   -4.543300   12.185100     1XA   0  0.00000  0.00000 A1   H91    34
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.962500   -5.173600   11.367900     1XA   0  0.00000  0.00000 A1   H92    35
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.040200   -3.114400    9.945200     1XA   0  0.00000  0.00000 A1   H101   36
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.429700   -3.836100    9.883800     1XA   0  0.00000  0.00000 A1   H102   37
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.718600   -2.400300   10.884500     1XA   0  0.00000  0.00000 A1   H103   38
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.416600   -1.652800   13.488500     1XA   0  0.00000  0.00000 A1   H1     39
   26    [DARXID,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     0 0     0 0     0 0     0 0     0 0  -12.264000   -3.038100   13.244300     1XA   0 -0.38000 -0.38000 UNCH S1      1
  25     3 1     4 1     9 1     0 0     0 0     0 0   -9.929500   -4.225400   14.253500     1XA   0 -0.15700 -0.15700 UNCH N1      2
  25     2 1     6 1     8 1     0 0     0 0     0 0   -9.221800   -5.441800   13.990000     1XA   0 -0.48910 -0.48910 UNCH N2      3
   2     1 2     2 1     5 1     0 0     0 0     0 0  -11.101800   -4.219100   13.464600     1XA   0  0.42560  0.42560 UNCH C1      4
   2     4 1     6 2    15 1     0 0     0 0     0 0  -11.124100   -5.517000   12.739200     1XA   0 -0.13560 -0.13560 UNCH C2      5
   2     3 1     5 2     7 1     0 0     0 0     0 0  -10.005400   -6.162000   13.089200     1XA   0 -0.03820 -0.03820 UNCH C3      6
   3     6 1    16 1    17 1    18 1     0 0     0 0   -9.604900   -7.512600   12.598600     1XA   0  0.13820  0.13820 UNCH C4      7
   3     3 1    19 1    20 1    21 1     0 0     0 0   -8.716100   -6.113200   15.196200     1XA   0  0.36910  0.36910 UNCH C5      8
   2     2 1    10 2    14 1     0 0     0 0     0 0   -9.206300   -3.087300   14.712100     1XA   0  0.11700  0.11700 UNCH C11     9
   2     9 2    11 1    22 1     0 0     0 0     0 0   -7.818500   -2.994000   14.519300     1XA   0 -0.15000 -0.15000 UNCH C21    10
   2    10 1    12 2    23 1     0 0     0 0     0 0   -7.098100   -1.888600   14.981300     1XA   0 -0.15000 -0.15000 UNCH C31    11
   2    11 2    13 1    24 1     0 0     0 0     0 0   -7.754700   -0.862300   15.653700     1XA   0 -0.15000 -0.15000 UNCH C41    12
   2    12 1    14 2    25 1     0 0     0 0     0 0   -9.128100   -0.944300   15.866300     1XA   0 -0.15000 -0.15000 UNCH C51    13
   2     9 1    13 2    26 1     0 0     0 0     0 0   -9.847000   -2.050700   15.401300     1XA   0 -0.15000 -0.15000 UNCH C61    14
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.897700   -5.833800   12.062200     1XA   0  0.15000  0.15000 UNCH H2     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.597600   -7.480000   12.171200     1XA   0  0.00000  0.00000 UNCH H14    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.614000   -8.241300   13.415200     1XA   0  0.00000  0.00000 UNCH H24    17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.285300   -7.875000   11.820700     1XA   0  0.00000  0.00000 UNCH H34    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.074200   -6.956700   14.920800     1XA   0  0.00000  0.00000 UNCH H15    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.112100   -5.441700   15.813600     1XA   0  0.00000  0.00000 UNCH H25    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.544100   -6.488900   15.808000     1XA   0  0.00000  0.00000 UNCH H35    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.286400   -3.770700   13.975800     1XA   0  0.15000  0.15000 UNCH H21    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.026900   -1.828900   14.808200     1XA   0  0.15000  0.15000 UNCH H31    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.198100   -0.000600   16.012400     1XA   0  0.15000  0.15000 UNCH H41    24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.645000   -0.150300   16.399401     1XA   0  0.15000  0.15000 UNCH H51    25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.909000   -2.099600   15.622700     1XA   0  0.15000  0.15000 UNCH H61    26
   24    [DARZEB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2    10 1     0 0     0 0     0 0     0 0   -6.584000   -4.934600   14.791900     1XA   0 -0.17900 -0.17900 UNCH N1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0   -6.486200   -4.472400   13.631000     1XA   0 -0.06200 -0.06200 UNCH N2      2
  26     2 1     4 1    11 1     0 0     0 0     0 0   -7.613400   -4.150600   12.917300     1XA   0 -0.53820 -0.53820 UNCH N3      3
   3     3 1     5 1    13 1    19 1     0 0     0 0   -8.854600   -4.849200   13.176200     1XA   0  0.72360  0.72360 UNCH C4      4
   2     4 1     6 2    10 1     0 0     0 0     0 0   -9.020700   -5.081200   14.636100     1XA   0 -0.14350 -0.14350 UNCH C41     5
   2     5 2     7 1    21 1     0 0     0 0     0 0  -10.263100   -5.303800   15.243300     1XA   0 -0.15000 -0.15000 UNCH C5      6
   2     6 1     8 2    22 1     0 0     0 0     0 0  -10.332800   -5.519600   16.618700     1XA   0 -0.15000 -0.15000 UNCH C6      7
   2     7 2     9 1    23 1     0 0     0 0     0 0   -9.166200   -5.522200   17.381800     1XA   0 -0.15000 -0.15000 UNCH C7      8
   2     8 1    10 2    24 1     0 0     0 0     0 0   -7.929300   -5.315000   16.766199     1XA   0 -0.15000 -0.15000 UNCH C8      9
   2     1 1     5 1     9 2     0 0     0 0     0 0   -7.847000   -5.092700   15.388000     1XA   0  0.17900  0.17900 UNCH C81    10
   3     3 1    12 1    14 1    15 1     0 0     0 0   -7.363600   -3.628100   11.576500     1XA   0  0.30010  0.30010 UNCH C31    11
   3    11 1    16 1    17 1    18 1     0 0     0 0   -8.274000   -2.466600   11.213200     1XA   0  0.00000  0.00000 UNCH C32    12
  16     4 1    20 1     0 0     0 0     0 0     0 0   -8.786100   -6.092900   12.509300     1XA   0 -0.68000 -0.68000 UNCH O4     13
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.325500   -3.276600   11.533500     1XA   0  0.00000  0.00000 UNCH H31    14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.464300   -4.445800   10.854900     1XA   0  0.00000  0.00000 UNCH H32    15
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.211400   -1.671100   11.963000     1XA   0  0.00000  0.00000 UNCH H33    16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.985000   -2.049000   10.243700     1XA   0  0.00000  0.00000 UNCH H34    17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.319600   -2.780500   11.141500     1XA   0  0.00000  0.00000 UNCH H35    18
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.693800   -4.265700   12.787000     1XA   0  0.00000  0.00000 UNCH H41    19
  42    13 1     0 0     0 0     0 0     0 0     0 0   -7.851500   -6.341400   12.622400     1XA   0  0.40000  0.40000 UNCH H42    20
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.171900   -5.314000   14.646500     1XA   0  0.15000  0.15000 UNCH H5     21
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.295000   -5.691000   17.095100     1XA   0  0.15000  0.15000 UNCH H6     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.216600   -5.694000   18.454000     1XA   0  0.15000  0.15000 UNCH H7     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.020100   -5.331300   17.362000     1XA   0  0.15000  0.15000 UNCH H8     24
   30    [DAVWEC,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     5 1     0 0     0 0     0 0     0 0     0 0   -5.973600   -5.395400   15.697500     1XA   0 -0.11000 -0.11000 DASR BR1     1
  58     6 1     0 0     0 0     0 0     0 0     0 0   -8.848800   -7.136400   15.501100     1XA   0 -0.11000 -0.11000 DASR BR2     2
   2     4 1     8 1    15 2     0 0     0 0     0 0   -8.652300   -2.658100   13.808600     1XA   0  0.44800  0.44800 DASR C1      3
   3     3 1     5 1     9 1    12 1     0 0     0 0   -7.360700   -3.235500   14.396500     1XA   0  0.43940  0.43940 DASR C2      4
   2     1 1     4 1     6 2     0 0     0 0     0 0   -7.553100   -4.656400   14.935600     1XA   0 -0.02820 -0.02820 DASR C3      5
   2     2 1     5 2     7 1     0 0     0 0     0 0   -8.724300   -5.344600   14.885600     1XA   0 -0.02820 -0.02820 DASR C4      6
   3     6 1     8 1    10 1    13 1     0 0     0 0  -10.048300   -4.742700   14.333500     1XA   0  0.37840  0.37840 DASR C5      7
   3     3 1     7 1    11 1    14 1     0 0     0 0   -9.970300   -3.186300   14.382100     1XA   0  0.30120  0.30120 DASR C6      8
   3     4 1    22 1    23 1    24 1     0 0     0 0   -6.826900   -2.244900   15.450100     1XA   0  0.00000  0.00000 DASR C7      9
   3     7 1    25 1    26 1    27 1     0 0     0 0  -11.316200   -5.248700   15.082700     1XA   0  0.00000  0.00000 DASR C8     10
   3     8 1    28 1    29 1    30 1     0 0     0 0  -10.117200   -2.655900   15.836500     1XA   0  0.00000  0.00000 DASR C9     11
  31     4 1    16 1    17 2     0 0     0 0     0 0   -6.381600   -3.301400   13.214400     1XA   0  0.79980  0.79980 DASR N1     12
  31     7 1    18 1    19 2     0 0     0 0     0 0  -10.098800   -5.246900   12.874200     1XA   0  0.79980  0.79980 DASR N2     13
  31     8 1    20 1    21 2     0 0     0 0     0 0  -11.101900   -2.514300   13.598500     1XA   0  0.79980  0.79980 DASR N3     14
  15     3 2     0 0     0 0     0 0     0 0     0 0   -8.616600   -1.724300   13.006500     1XA   0 -0.57000 -0.57000 DASR O1     15
  18    12 1     0 0     0 0     0 0     0 0     0 0   -6.524800   -4.233100   12.411500     1XA   0 -0.52000 -0.52000 DASR O2     16
  15    12 2     0 0     0 0     0 0     0 0     0 0   -5.488400   -2.445600   13.148400     1XA   0 -0.52000 -0.52000 DASR O3     17
  18    13 1     0 0     0 0     0 0     0 0     0 0  -10.789500   -6.239600   12.619600     1XA   0 -0.52000 -0.52000 DASR O4     18
  15    13 2     0 0     0 0     0 0     0 0     0 0   -9.390000   -4.645700   12.061000     1XA   0 -0.52000 -0.52000 DASR O5     19
  18    14 1     0 0     0 0     0 0     0 0     0 0  -11.327200   -1.321400   13.841700     1XA   0 -0.52000 -0.52000 DASR O6     20
  15    14 2     0 0     0 0     0 0     0 0     0 0  -11.785900   -3.207300   12.840800     1XA   0 -0.52000 -0.52000 DASR O7     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.400600   -2.297800   16.381001     1XA   0  0.00000  0.00000 DASR H1     22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.891900   -1.208000   15.097400     1XA   0  0.00000  0.00000 DASR H2     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.778300   -2.427600   15.711600     1XA   0  0.00000  0.00000 DASR H3     24
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.507800   -6.318700   14.946000     1XA   0  0.00000  0.00000 DASR H4     25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.227600   -4.744200   14.747100     1XA   0  0.00000  0.00000 DASR H5     26
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.232200   -5.082700   16.162901     1XA   0  0.00000  0.00000 DASR H6     27
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.504800   -3.220600   16.546499     1XA   0  0.00000  0.00000 DASR H7     28
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.153600   -2.712100   16.190901     1XA   0  0.00000  0.00000 DASR H8     29
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.806700   -1.606500   15.917000     1XA   0  0.00000  0.00000 DASR H9     30
   35    [DAVXED,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     6 1    15 2     0 0     0 0     0 0  -10.414200   -3.701600   13.928800     1XA   0  0.44800  0.44800 UNCH C1      1
   3     1 1     3 1     7 1    11 1     0 0     0 0   -9.430600   -4.037500   12.788200     1XA   0  0.43940  0.43940 UNCH C2      2
   2     2 1     4 2     8 1     0 0     0 0     0 0   -8.045800   -4.507600   13.259100     1XA   0 -0.27640 -0.27640 UNCH C3      3
   2     3 2     5 1    12 1     0 0     0 0     0 0   -7.760400   -4.609000   14.580400     1XA   0  0.06620  0.06620 UNCH C4      4
   3     4 1     6 1     9 1    13 1     0 0     0 0   -8.666400   -4.349700   15.771600     1XA   0  0.37840  0.37840 UNCH C5      5
   3     1 1     5 1    10 1    14 1     0 0     0 0  -10.164700   -4.229800   15.353700     1XA   0  0.30120  0.30120 UNCH C6      6
   3     2 1    33 1    34 1    35 1     0 0     0 0  -10.084600   -5.026500   11.802800     1XA   0  0.00000  0.00000 UNCH C7      7
   3     3 1    30 1    31 1    32 1     0 0     0 0   -7.054500   -4.809400   12.145900     1XA   0  0.13820  0.13820 UNCH C8      8
   3     5 1    24 1    25 1    26 1     0 0     0 0   -8.453000   -5.362700   16.940001     1XA   0  0.00000  0.00000 UNCH C9      9
   3     6 1    27 1    28 1    29 1     0 0     0 0  -11.043100   -3.427100   16.353001     1XA   0  0.00000  0.00000 UNCH C10    10
  31     2 1    16 1    17 2     0 0     0 0     0 0   -9.250600   -2.680200   12.062900     1XA   0  0.79980  0.79980 UNCH N1     11
  31     4 1    18 1    19 2     0 0     0 0     0 0   -6.437200   -5.074000   14.948400     1XA   0  0.83560  0.83560 UNCH N2     12
  31     5 1    20 1    21 2     0 0     0 0     0 0   -8.262200   -2.958300   16.295000     1XA   0  0.79980  0.79980 UNCH N3     13
  31     6 1    22 1    23 2     0 0     0 0     0 0  -10.726000   -5.648500   15.294200     1XA   0  0.79980  0.79980 UNCH N4     14
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.464400   -3.096600   13.682200     1XA   0 -0.57000 -0.57000 UNCH O1     15
  18    11 1     0 0     0 0     0 0     0 0     0 0   -8.630100   -1.800400   12.671800     1XA   0 -0.52000 -0.52000 UNCH O2     16
  15    11 2     0 0     0 0     0 0     0 0     0 0   -9.693900   -2.560800   10.913200     1XA   0 -0.52000 -0.52000 UNCH O3     17
  18    12 1     0 0     0 0     0 0     0 0     0 0   -5.718700   -4.271800   15.546000     1XA   0 -0.52000 -0.52000 UNCH O4     18
  15    12 2     0 0     0 0     0 0     0 0     0 0   -6.167200   -6.247800   14.680300     1XA   0 -0.52000 -0.52000 UNCH O5     19
  18    13 1     0 0     0 0     0 0     0 0     0 0   -8.242600   -2.044800   15.466300     1XA   0 -0.52000 -0.52000 UNCH O6     20
  15    13 2     0 0     0 0     0 0     0 0     0 0   -8.076700   -2.819000   17.508101     1XA   0 -0.52000 -0.52000 UNCH O7     21
  18    14 1     0 0     0 0     0 0     0 0     0 0  -10.153100   -6.434300   14.532200     1XA   0 -0.52000 -0.52000 UNCH O8     22
  15    14 2     0 0     0 0     0 0     0 0     0 0  -11.662900   -5.954800   16.036200     1XA   0 -0.52000 -0.52000 UNCH O9     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.539200   -6.401300   16.602100     1XA   0  0.00000  0.00000 UNCH H1     24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.183100   -5.216500   17.743999     1XA   0  0.00000  0.00000 UNCH H2     25
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.462800   -5.271300   17.403200     1XA   0  0.00000  0.00000 UNCH H3     26
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.806600   -2.357500   16.329201     1XA   0  0.00000  0.00000 UNCH H4     27
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.923200   -3.777800   17.383600     1XA   0  0.00000  0.00000 UNCH H5     28
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.111800   -3.496400   16.111601     1XA   0  0.00000  0.00000 UNCH H6     29
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.104300   -4.055900   11.353900     1XA   0  0.00000  0.00000 UNCH H7     30
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.275900   -5.785800   11.703300     1XA   0  0.00000  0.00000 UNCH H8     31
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.013300   -4.816100   12.479600     1XA   0  0.00000  0.00000 UNCH H9     32
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.110200   -6.046600   12.193200     1XA   0  0.00000  0.00000 UNCH H10    33
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.546200   -5.079200   10.848500     1XA   0  0.00000  0.00000 UNCH H11    34
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.120900   -4.747200   11.577100     1XA   0  0.00000  0.00000 UNCH H12    35
   21    [DAWXII,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     5 1     4 1     2 2     0 0     0 0     0 0   -8.053700   -4.575400   14.117100     1XA   0 -0.04000 -0.04000 DAWX C1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0   -9.197200   -4.490100   14.838000     1XA   0 -0.20500 -0.20500 DAWX C2      2
   3     2 1    12 1    11 1     4 1     0 0     0 0   -9.396600   -5.971400   14.990600     1XA   0  0.73400  0.73400 DAWX C3      3
   3     1 1     3 1    14 1    13 1     0 0     0 0   -8.117000   -6.138800   14.111600     1XA   0  0.73400  0.73400 DAWX C4      4
  25     1 1    15 1     6 1     0 0     0 0     0 0   -7.181700   -3.750200   13.578300     1XA   0 -0.86710 -0.86710 DAWX N5      5
   3     5 1    18 1    17 1    16 1     0 0     0 0   -6.128600   -4.171500   12.675400     1XA   0  0.36910  0.36910 DAWX C6      6
  31     2 1    10 1     8 2     0 0     0 0     0 0   -9.898300   -3.354300   15.289600     1XA   0  0.90700  0.90700 DAWX N7      7
  25     7 2     9 1     0 0     0 0     0 0     0 0  -10.913300   -3.551900   16.021299     1XA   0 -0.45300 -0.45300 DAWX N8      8
   3     8 1    21 1    20 1    19 1     0 0     0 0  -11.557200   -2.299200   16.421600     1XA   0  0.24600  0.24600 DAWX C9      9
  18     7 1     0 0     0 0     0 0     0 0     0 0   -9.440200   -2.229700   14.902100     1XA   0 -0.63300 -0.63300 DAWX O10    10
  56     3 1     0 0     0 0     0 0     0 0     0 0  -10.531900   -6.505500   14.466600     1XA   0 -0.29800 -0.29800 DAWX F11    11
  56     3 1     0 0     0 0     0 0     0 0     0 0   -9.309400   -6.487300   16.245600     1XA   0 -0.29800 -0.29800 DAWX F12    12
  56     4 1     0 0     0 0     0 0     0 0     0 0   -8.302400   -6.741800   12.906400     1XA   0 -0.29800 -0.29800 DAWX F13    13
  56     4 1     0 0     0 0     0 0     0 0     0 0   -7.083300   -6.803100   14.694100     1XA   0 -0.29800 -0.29800 DAWX F14    14
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.356700   -2.740400   13.584900     1XA   0  0.40000  0.40000 DAWX H5     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.549800   -4.502100   11.720700     1XA   0  0.00000  0.00000 DAWX H61    16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.539700   -4.986700   13.108200     1XA   0  0.00000  0.00000 DAWX H62    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.452500   -3.333500   12.480200     1XA   0  0.00000  0.00000 DAWX H63    18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.882900   -1.669600   17.012199     1XA   0  0.00000  0.00000 DAWX H91    19
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.421400   -2.534000   17.051001     1XA   0  0.00000  0.00000 DAWX H92    20
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.925500   -1.739900   15.554500     1XA   0  0.00000  0.00000 DAWX H93    21
   17    [DAWYUV,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     5 1     0 0     0 0     0 0     0 0     0 0   -8.270600   -1.259500   14.647400     1XA   0 -0.14000 -0.14000 DAWX CL1     1
  16     3 1    10 1     0 0     0 0     0 0     0 0   -8.059600   -5.721000   15.439100     1XA   0 -0.23250 -0.23250 DAWX O1      2
   2     2 1     4 1    12 2     0 0     0 0     0 0   -7.313300   -4.853200   16.217899     1XA   0  0.70560  0.70560 DAWX C2      3
   2     3 1     5 2    13 1     0 0     0 0     0 0   -7.421100   -3.422700   15.916500     1XA   0 -0.13560 -0.13560 DAWX C3      4
   2     1 1     4 2    11 1     0 0     0 0     0 0   -8.201200   -2.960400   14.936200     1XA   0  0.11160  0.11160 DAWX C4      5
   2     7 2    11 1    14 1     0 0     0 0     0 0   -9.832400   -3.498500   13.069100     1XA   0 -0.15000 -0.15000 DAWX C5      6
   2     6 2     8 1    15 1     0 0     0 0     0 0  -10.547400   -4.455400   12.338200     1XA   0 -0.15000 -0.15000 DAWX C6      7
   2     7 1     9 2    16 1     0 0     0 0     0 0  -10.427800   -5.810500   12.644500     1XA   0 -0.15000 -0.15000 DAWX C7      8
   2     8 2    10 1    17 1     0 0     0 0     0 0   -9.592900   -6.212800   13.682300     1XA   0 -0.15000 -0.15000 DAWX C8      9
   2     2 1     9 1    11 2     0 0     0 0     0 0   -8.887000   -5.247900   14.401500     1XA   0  0.08250  0.08250 DAWX C9     10
   2     5 1     6 1    10 2     0 0     0 0     0 0   -8.986800   -3.884400   14.117700     1XA   0  0.02840  0.02840 DAWX C10    11
  15     3 2     0 0     0 0     0 0     0 0     0 0   -6.588300   -5.246000   17.124399     1XA   0 -0.57000 -0.57000 DAWX O11    12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.825900   -2.768900   16.542200     1XA   0  0.15000  0.15000 DAWX H3     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.953900   -2.452300   12.798100     1XA   0  0.15000  0.15000 DAWX H5     14
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.199800   -4.139200   11.527000     1XA   0  0.15000  0.15000 DAWX H6     15
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.984800   -6.550000   12.074400     1XA   0  0.15000  0.15000 DAWX H7     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.492000   -7.265800   13.929700     1XA   0  0.15000  0.15000 DAWX H8     17
   27    [DAYWEF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     4 1     5 1     6 2     0 0     0 0   -7.154800   -4.062300   14.312100     1XA   0  1.51360  1.51360 UNCH P1      1
  53     3 1    10 1    11 1    12 2     0 0     0 0   -9.826100   -4.185500   15.129800     1XA   0  1.51360  1.51360 UNCH P2      2
  16     1 1     2 1     0 0     0 0     0 0     0 0   -8.701600   -4.281500   14.007400     1XA   0 -0.54240 -0.54240 UNCH O2      3
  16     1 1     9 1     0 0     0 0     0 0     0 0   -6.725700   -5.246600   15.307800     1XA   0 -0.55120 -0.55120 UNCH O11     4
  16     1 1     7 1     0 0     0 0     0 0     0 0   -6.450400   -4.495900   12.925800     1XA   0 -0.55120 -0.55120 UNCH O13     5
  15     1 2     0 0     0 0     0 0     0 0     0 0   -6.795000   -2.681000   14.753600     1XA   0 -0.70000 -0.70000 UNCH O14     6
   3     5 1     8 1    16 1    17 1     0 0     0 0   -6.609100   -5.836500   12.498500     1XA   0  0.28000  0.28000 UNCH C14     7
   3     7 1     9 1    18 1    19 1     0 0     0 0   -6.118200   -6.798300   13.568700     1XA   0  0.00000  0.00000 UNCH C15     8
   3     4 1     8 1    20 1    21 1     0 0     0 0   -6.880900   -6.581800   14.865500     1XA   0  0.28000  0.28000 UNCH C16     9
  16     2 1    15 1     0 0     0 0     0 0     0 0  -11.193900   -4.247100   14.274400     1XA   0 -0.55120 -0.55120 UNCH O21    10
  16     2 1    13 1     0 0     0 0     0 0     0 0   -9.806900   -2.666300   15.649500     1XA   0 -0.55120 -0.55120 UNCH O23    11
  15     2 2     0 0     0 0     0 0     0 0     0 0   -9.741700   -5.235000   16.189899     1XA   0 -0.70000 -0.70000 UNCH O24    12
   3    11 1    14 1    22 1    23 1     0 0     0 0  -10.059500   -1.635700   14.713300     1XA   0  0.28000  0.28000 UNCH C24    13
   3    13 1    15 1    24 1    25 1     0 0     0 0  -11.405000   -1.854300   14.040700     1XA   0  0.00000  0.00000 UNCH C25    14
   3    10 1    14 1    26 1    27 1     0 0     0 0  -11.436400   -3.206100   13.345700     1XA   0  0.28000  0.28000 UNCH C26    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.660900   -6.017100   12.252300     1XA   0  0.00000  0.00000 UNCH H141   16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.026600   -5.969200   11.581600     1XA   0  0.00000  0.00000 UNCH H142   17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.226600   -7.833500   13.230400     1XA   0  0.00000  0.00000 UNCH H151   18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.054400   -6.604100   13.751900     1XA   0  0.00000  0.00000 UNCH H152   19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.491600   -7.244100   15.644800     1XA   0  0.00000  0.00000 UNCH H161   20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.945000   -6.805700   14.739400     1XA   0  0.00000  0.00000 UNCH H162   21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.059200   -0.682500   15.250700     1XA   0  0.00000  0.00000 UNCH H241   22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.250900   -1.602500   13.976200     1XA   0  0.00000  0.00000 UNCH H242   23
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.608600   -1.052100   13.324600     1XA   0  0.00000  0.00000 UNCH H251   24
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.187100   -1.838200   14.809400     1XA   0  0.00000  0.00000 UNCH H252   25
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.695700   -3.257800   12.540700     1XA   0  0.00000  0.00000 UNCH H261   26
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.421900   -3.374400   12.900600     1XA   0  0.00000  0.00000 UNCH H262   27
   27    [DAZVEF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     3 1    13 1     0 0     0 0     0 0   -8.008600   -4.683800   13.744000     1XA   0  0.57000  0.57000 UNCH C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.132800   -5.236500   13.090300     1XA   0 -0.57000 -0.57000 UNCH O1      2
   3     1 1     4 1     5 1     6 1     0 0     0 0   -9.441100   -4.660900   13.299100     1XA   0  0.00000  0.00000 UNCH C2      3
   3     3 1     5 1    16 1    17 1     0 0     0 0   -9.710300   -4.652600   11.794800     1XA   0 -0.20000 -0.20000 UNCH C3      4
   3     3 1     4 1    18 1    19 1     0 0     0 0   -9.981700   -5.897700   12.583300     1XA   0 -0.20000 -0.20000 UNCH C4      5
   2     3 1     7 2     8 1     0 0     0 0     0 0  -10.400200   -3.937400   14.193800     1XA   0  0.57000  0.57000 UNCH C5      6
  15     6 2     0 0     0 0     0 0     0 0     0 0  -11.333400   -3.278800   13.753600     1XA   0 -0.57000 -0.57000 UNCH O2      7
   3     6 1     9 1    10 1    11 1     0 0     0 0  -10.167000   -4.108800   15.663600     1XA   0  0.00000  0.00000 UNCH C6      8
   3     8 1    10 1    20 1    21 1     0 0     0 0  -11.194900   -3.523400   16.630899     1XA   0 -0.20000 -0.20000 UNCH C7      9
   3     8 1     9 1    22 1    23 1     0 0     0 0  -11.155800   -5.004700   16.407900     1XA   0 -0.20000 -0.20000 UNCH C8     10
   2     8 1    12 2    13 1     0 0     0 0     0 0   -8.734500   -4.131600   16.108801     1XA   0  0.57000  0.57000 UNCH C9     11
  15    11 2     0 0     0 0     0 0     0 0     0 0   -8.420800   -4.256800   17.285999     1XA   0 -0.57000 -0.57000 UNCH O3     12
   3     1 1    11 1    14 1    15 1     0 0     0 0   -7.711000   -3.974100   15.028000     1XA   0  0.00000  0.00000 UNCH C10    13
   3    13 1    15 1    24 1    25 1     0 0     0 0   -6.249700   -3.785300   15.432500     1XA   0 -0.20000 -0.20000 UNCH C11    14
   3    13 1    14 1    26 1    27 1     0 0     0 0   -7.025700   -2.612400   14.920400     1XA   0 -0.20000 -0.20000 UNCH C12    15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.863600   -4.658300   11.115800     1XA   0  0.10000  0.10000 UNCH H1     16
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.560800   -4.092600   11.419900     1XA   0  0.10000  0.10000 UNCH H2     17
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.018800   -6.177500   12.735300     1XA   0  0.10000  0.10000 UNCH H3     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.317600   -6.742800   12.431800     1XA   0  0.10000  0.10000 UNCH H4     19
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.036400   -2.970200   16.226500     1XA   0  0.10000  0.10000 UNCH H5     20
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.850800   -3.146800   17.588900     1XA   0  0.10000  0.10000 UNCH H6     21
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.976400   -5.449200   15.854700     1XA   0  0.10000  0.10000 UNCH H7     22
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.787100   -5.625100   17.218500     1XA   0  0.10000  0.10000 UNCH H8     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.995700   -3.808700   16.487400     1XA   0  0.10000  0.10000 UNCH H9     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.476500   -4.203600   14.796100     1XA   0  0.10000  0.10000 UNCH H10    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.768300   -2.234000   13.936500     1XA   0  0.10000  0.10000 UNCH H11    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.289200   -1.837800   15.633200     1XA   0  0.10000  0.10000 UNCH H12    27
   11    [DEBMOM01,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     5 2     0 0     0 0     0 0     0 0     0 0   14.478900    1.257500    0.336300     1XA   0 -0.57000 -0.57000 DEBM O1      1
  16     5 1     9 1     0 0     0 0     0 0     0 0   14.571400    3.452000    0.789100     1XA   0 -0.65000 -0.65000 DEBM O2      2
  18     8 1     0 0     0 0     0 0     0 0     0 0   15.370600    4.747500    2.628200     1XA   0 -0.90000 -0.90000 DEBM O3      3
  15     8 2     0 0     0 0     0 0     0 0     0 0   16.355801    4.507400    4.679800     1XA   0 -0.90000 -0.90000 DEBM O4      4
   2     1 2     2 1     6 1     0 0     0 0     0 0   14.789200    2.168700    1.098200     1XA   0  0.70560  0.70560 DEBM C1      5
   2     5 1     7 2    10 1     0 0     0 0     0 0   15.422200    1.850300    2.397100     1XA   0 -0.13560 -0.13560 DEBM C2      6
   2     6 2     8 1    11 1     0 0     0 0     0 0   15.865600    2.595300    3.420500     1XA   0 -0.40000 -0.40000 DEBM C3      7
   2     3 1     4 2     7 1     0 0     0 0     0 0   15.864600    4.102500    3.595400     1XA   0  1.05000  1.05000 DEBM C4      8
  42     2 1     0 0     0 0     0 0     0 0     0 0   14.874500    4.088700    1.503700     1XA   0  0.50000  0.50000 DEBM H1      9
  41     6 1     0 0     0 0     0 0     0 0     0 0   15.532500    0.772800    2.503400     1XA   0  0.15000  0.15000 DEBM H2     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   16.299400    2.076300    4.275200     1XA   0  0.15000  0.15000 DEBM H3     11
   21    [DECJAW,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     9 1     0 0     0 0     0 0     0 0    0.352000    3.206600    5.145800     1XA   0 -0.01910 -0.01910 UNCH O1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -0.862700    3.825300    5.449100     1XA   0 -0.40970 -0.40970 UNCH N2      2
   2     2 2     4 1    13 1     0 0     0 0     0 0   -1.063400    4.696300    4.462800     1XA   0  0.35080  0.35080 UNCH C3      3
   2     3 1     5 1     9 2     0 0     0 0     0 0   -0.024100    4.717700    3.531300     1XA   0 -0.18100 -0.18100 UNCH C31     4
   3     4 1     6 1    14 1    15 1     0 0     0 0    0.297000    5.513700    2.328700     1XA   0  0.18100  0.18100 UNCH C4      5
   3     5 1     7 1    16 1    17 1     0 0     0 0    1.830300    5.609000    2.163500     1XA   0  0.50300  0.50300 UNCH C5      6
  32     6 1     8 1    18 1    19 1     0 0     0 0    2.485000    4.277200    2.232600     1XA   0 -0.90600 -0.90600 UNCH N6      7
   3     7 1     9 1    10 1    20 1     0 0     0 0    2.139000    3.339800    3.446800     1XA   0  0.57700  0.57700 UNCH C7      8
   2     1 1     4 2     8 1     0 0     0 0     0 0    0.826900    3.743500    3.997800     1XA   0 -0.04000 -0.04000 UNCH C71     9
   2     8 1    11 2    12 1     0 0     0 0     0 0    2.063600    1.883400    2.883200     1XA   0  0.90600  0.90600 UNCH C8     10
  15    10 2     0 0     0 0     0 0     0 0     0 0    1.959500    1.933200    1.606800     1XA   0 -0.90000 -0.90000 UNCH O81    11
  18    10 1     0 0     0 0     0 0     0 0     0 0    2.218800    0.931500    3.676000     1XA   0 -0.90000 -0.90000 UNCH O82    12
  16     3 1    21 1     0 0     0 0     0 0     0 0   -2.179000    5.430400    4.511800     1XA   0 -0.51200 -0.51200 UNCH O3     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.140900    5.033600    1.445600     1XA   0  0.00000  0.00000 UNCH H41    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.125300    6.521500    2.403900     1XA   0  0.00000  0.00000 UNCH H45    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.278600    6.216100    2.957900     1XA   0  0.00000  0.00000 UNCH H51    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.092200    6.044800    1.194800     1XA   0  0.00000  0.00000 UNCH H55    17
  44     7 1     0 0     0 0     0 0     0 0     0 0    2.165400    3.635000    1.458600     1XA   0  0.45000  0.45000 UNCH H61    18
  44     7 1     0 0     0 0     0 0     0 0     0 0    3.501700    4.277900    2.115700     1XA   0  0.45000  0.45000 UNCH H65    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.953300    3.468400    4.164900     1XA   0  0.00000  0.00000 UNCH H71    20
  42    13 1     0 0     0 0     0 0     0 0     0 0   -2.289400    5.933400    3.692600     1XA   0  0.45000  0.45000 UNCH H3     21
   30    [DECKUR,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1    10 1    15 1     0 0     0 0     0 0   -8.906000   -3.063700   14.860800     1XA   0 -0.83820 -0.83820 UNCH N1      1
   2     1 1     3 2    16 1     0 0     0 0     0 0   -9.156700   -3.394800   13.543400     1XA   0 -0.05000 -0.05000 UNCH C2      2
   2     2 2     4 1    11 1     0 0     0 0     0 0   -8.980600   -4.614400   13.020500     1XA   0  0.02880  0.02880 UNCH C3      3
   2     3 1     5 1    14 2     0 0     0 0     0 0   -8.442400   -5.661500   13.928900     1XA   0  0.61560  0.61560 UNCH C4      4
  25     4 1     6 1    10 1     0 0     0 0     0 0   -8.128400   -5.289100   15.232000     1XA   0 -0.66020 -0.66020 UNCH N5      5
   3     5 1     7 1    17 1    18 1     0 0     0 0   -7.783600   -6.340400   16.179199     1XA   0  0.30010  0.30010 UNCH C6      6
   3     6 1     8 1    19 1    20 1     0 0     0 0   -9.041100   -6.811100   16.912901     1XA   0  0.00000  0.00000 UNCH C7      7
   3     7 1     9 1    21 1    22 1     0 0     0 0   -9.782400   -5.632500   17.554100     1XA   0  0.00000  0.00000 UNCH C8      8
   3     8 1    10 1    23 1    24 1     0 0     0 0  -10.022400   -4.495600   16.552099     1XA   0  0.00000  0.00000 UNCH C9      9
   3     1 1     5 1     9 1    25 1     0 0     0 0   -8.709300   -4.110300   15.853700     1XA   0  0.66920  0.66920 UNCH C9_    10
   2     3 1    12 2    13 1     0 0     0 0     0 0   -9.309200   -4.822200   11.584100     1XA   0  0.61560  0.61560 UNCH C11    11
  15    11 2     0 0     0 0     0 0     0 0     0 0   -9.760200   -3.937100   10.863000     1XA   0 -0.57000 -0.57000 UNCH O12    12
  25    11 1    26 1    27 1     0 0     0 0     0 0   -9.089000   -6.067800   11.086500     1XA   0 -0.80000 -0.80000 UNCH N13    13
  15     4 2     0 0     0 0     0 0     0 0     0 0   -8.268200   -6.809200   13.511300     1XA   0 -0.57000 -0.57000 UNCH O17    14
   3     1 1    28 1    29 1    30 1     0 0     0 0   -9.166000   -1.720200   15.368300     1XA   0  0.36910  0.36910 UNCH C18    15
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.513300   -2.567500   12.931700     1XA   0  0.15000  0.15000 UNCH H2     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.305900   -7.183800   15.669800     1XA   0  0.00000  0.00000 UNCH H61    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.054900   -5.931600   16.889099     1XA   0  0.00000  0.00000 UNCH H62    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.713500   -7.310700   16.204399     1XA   0  0.00000  0.00000 UNCH H71    19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.774100   -7.546000   17.680099     1XA   0  0.00000  0.00000 UNCH H72    20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.738900   -5.973900   17.965099     1XA   0  0.00000  0.00000 UNCH H81    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.190300   -5.250600   18.395100     1XA   0  0.00000  0.00000 UNCH H82    22
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.767300   -4.820100   15.814000     1XA   0  0.00000  0.00000 UNCH H91    23
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.450600   -3.633200   17.075600     1XA   0  0.00000  0.00000 UNCH H92    24
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.984900   -3.758300   16.600100     1XA   0  0.00000  0.00000 UNCH H92_   25
  43    13 1     0 0     0 0     0 0     0 0     0 0   -9.295000   -6.253700   10.116100     1XA   0  0.37000  0.37000 UNCH H131   26
  43    13 1     0 0     0 0     0 0     0 0     0 0   -8.716600   -6.813200   11.672400     1XA   0  0.37000  0.37000 UNCH H132   27
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.650800   -1.546500   16.319000     1XA   0  0.00000  0.00000 UNCH H181   28
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.239800   -1.572500   15.523300     1XA   0  0.00000  0.00000 UNCH H182   29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.810100   -0.963100   14.660900     1XA   0  0.00000  0.00000 UNCH H183   30
   26    [DECRIM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1     5 1     0 0     0 0     0 0     0 0   -8.062700   -3.705400   14.627400     1XA   0 -0.33300 -0.33300 DECR O1      1
  31     4 2    10 1    11 1     0 0     0 0     0 0  -10.043300   -4.217700   13.791900     1XA   0 -0.74700 -0.74700 DECR N1      2
  25     4 1    12 1    13 1     0 0     0 0     0 0   -9.726500   -2.215300   15.140100     1XA   0 -0.81100 -0.81100 DECR N3      3
   2     1 1     2 2     3 1     0 0     0 0     0 0   -9.352500   -3.339300   14.531800     1XA   0  0.92500  0.92500 DECR C1      4
   2     1 1     6 2    10 1     0 0     0 0     0 0   -7.908700   -4.822800   13.860500     1XA   0  0.14000  0.14000 DECR C2      5
   2     5 2     7 1    14 1     0 0     0 0     0 0   -6.738100   -5.533300   13.637200     1XA   0 -0.15000 -0.15000 DECR C3      6
   2     6 1     8 2    15 1     0 0     0 0     0 0   -6.864500   -6.651200   12.803900     1XA   0 -0.15000 -0.15000 DECR C4      7
   2     7 2     9 1    16 1     0 0     0 0     0 0   -8.098500   -7.012400   12.244200     1XA   0 -0.15000 -0.15000 DECR C5      8
   2     8 1    10 2    20 1     0 0     0 0     0 0   -9.263700   -6.269100   12.496200     1XA   0 -0.15000 -0.15000 DECR C6      9
   2     2 1     5 1     9 2     0 0     0 0     0 0   -9.138000   -5.153900   13.326500     1XA   0  0.33300  0.33300 DECR C7     10
   3     2 1    26 1    25 1    24 1     0 0     0 0  -11.455600   -4.303200   13.512100     1XA   0  0.51400  0.51400 DECR C8     11
   3     3 1    17 1    18 1    21 1     0 0     0 0  -11.001700   -1.546000   14.892700     1XA   0  0.48950  0.48950 DECR C10    12
   3     3 1    19 1    22 1    23 1     0 0     0 0   -8.763800   -1.543800   16.036100     1XA   0  0.48950  0.48950 DECR C11    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.790300   -5.244200   14.076000     1XA   0  0.15000  0.15000 DECR H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.983100   -7.254900   12.585000     1XA   0  0.15000  0.15000 DECR H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.152200   -7.890400   11.599900     1XA   0  0.15000  0.15000 DECR H5     16
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.944500   -0.492900   15.185400     1XA   0  0.00000  0.00000 DECR H101   17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.787000   -2.029300   15.478900     1XA   0  0.00000  0.00000 DECR H102   18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.984100   -1.067500   15.434900     1XA   0  0.00000  0.00000 DECR H112   19
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.203800   -6.570500   12.048200     1XA   0  0.15000  0.15000 DECR H1     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.242800   -1.576600   13.827100     1XA   0  0.00000  0.00000 DECR H2     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.270400   -0.783500   16.638100     1XA   0  0.00000  0.00000 DECR H6     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.319800   -2.274700   16.719000     1XA   0  0.00000  0.00000 DECR H7     23
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.749100   -5.316500   13.227000     1XA   0  0.00000  0.00000 DECR H8     24
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.023900   -4.044000   14.408100     1XA   0  0.00000  0.00000 DECR H9     25
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.703400   -3.617000   12.698400     1XA   0  0.00000  0.00000 DECR H10    26
   20    [DEDCIY,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     6 1     0 0     0 0     0 0     0 0     0 0  -12.524200   -5.217100   15.187600     1XA   0 -0.17700 -0.17700 UNCH CL1     1
  57     8 1     0 0     0 0     0 0     0 0     0 0   -9.886900   -1.833900   11.912100     1XA   0 -0.17700 -0.17700 UNCH CL2     2
  57    13 1     0 0     0 0     0 0     0 0     0 0   -6.998300   -4.055800   16.867300     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  15    12 2     0 0     0 0     0 0     0 0     0 0   -5.244700   -3.518800   14.169400     1XA   0 -0.57000 -0.57000 UNCH O1      4
  25     9 1    12 1    17 1     0 0     0 0     0 0   -7.391600   -3.017300   13.454600     1XA   0 -0.54700 -0.54700 UNCH N1      5
   2     1 1     7 2    11 1     0 0     0 0     0 0  -11.041300   -4.533700   14.641200     1XA   0  0.17700  0.17700 UNCH C1      6
   2     6 2     8 1    15 1     0 0     0 0     0 0  -11.064100   -3.570300   13.619000     1XA   0 -0.15000 -0.15000 UNCH C2      7
   2     2 1     7 1     9 2     0 0     0 0     0 0   -9.871000   -3.008200   13.165100     1XA   0  0.17700  0.17700 UNCH C3      8
   2     5 1     8 2    10 1     0 0     0 0     0 0   -8.687200   -3.427500   13.748100     1XA   0  0.11700  0.11700 UNCH C4      9
   2     9 1    11 2    13 1     0 0     0 0     0 0   -8.660000   -4.384600   14.764900     1XA   0 -0.14350 -0.14350 UNCH C5     10
   2     6 1    10 2    16 1     0 0     0 0     0 0   -9.840000   -4.951000   15.224300     1XA   0 -0.15000 -0.15000 UNCH C6     11
   2     4 2     5 1    13 1     0 0     0 0     0 0   -6.452900   -3.674500   14.245300     1XA   0  0.56900  0.56900 UNCH C7     12
   3     3 1    10 1    12 1    14 1     0 0     0 0   -7.232600   -4.620600   15.193500     1XA   0  0.49450  0.49450 UNCH C8     13
   3    13 1    18 1    19 1    20 1     0 0     0 0   -6.773800   -6.061400   15.033100     1XA   0  0.00000  0.00000 UNCH C9     14
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.012000   -3.264000   13.183400     1XA   0  0.15000  0.15000 UNCH H2     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.834400   -5.690400   16.020399     1XA   0  0.15000  0.15000 UNCH H6     16
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.142500   -2.334000   12.751600     1XA   0  0.37000  0.37000 UNCH H1     17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.713700   -6.172400   15.288000     1XA   0  0.00000  0.00000 UNCH H91    18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.892100   -6.401100   13.997100     1XA   0  0.00000  0.00000 UNCH H92    19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.349100   -6.743100   15.669600     1XA   0  0.00000  0.00000 UNCH H93    20
   30    [DEDSIO,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  59     7 1     0 0     0 0     0 0     0 0     0 0   -5.927700   -3.748500   17.516500     1XA   0 -0.19000 -0.19000 DEDS I1      1
  25     4 1     6 1     8 1     0 0     0 0     0 0   -7.603100   -5.678900   15.254800     1XA   0 -0.32900 -0.32900 DEDS N1      2
  15     4 2     0 0     0 0     0 0     0 0     0 0   -9.148500   -7.053600   16.386600     1XA   0 -0.57000 -0.57000 DEDS O1      3
   2     2 1     3 2     5 1     0 0     0 0     0 0   -8.039600   -6.671200   16.091499     1XA   0  0.57700  0.57700 DEDS C1      4
   3     4 1     6 1    17 1    18 1     0 0     0 0   -6.607100   -7.083500   16.455900     1XA   0  0.05300  0.05300 DEDS C2      5
   3     2 1     5 1     7 1    19 1     0 0     0 0   -6.172900   -6.017500   15.427400     1XA   0  0.22500  0.22500 DEDS C3      6
   3     1 1     6 1    20 1    21 1     0 0     0 0   -5.277300   -4.839400   15.805400     1XA   0  0.19000  0.19000 DEDS C4      7
   1     2 1     9 3     0 0     0 0     0 0     0 0   -8.264400   -4.855200   14.418100     1XA   0  0.04400  0.04400 DEDS C5      8
   1     8 3    10 1     0 0     0 0     0 0     0 0   -8.846800   -4.116100   13.673200     1XA   0 -0.10500 -0.10500 DEDS C6      9
   2     9 1    11 2    12 1     0 0     0 0     0 0   -9.538600   -3.228600   12.777400     1XA   0  0.82500  0.82500 DEDS C7     10
  15    10 2     0 0     0 0     0 0     0 0     0 0   -8.990200   -2.808200   11.771700     1XA   0 -0.57000 -0.57000 DEDS O2     11
  16    10 1    13 1     0 0     0 0     0 0     0 0  -10.794500   -2.959100   13.205300     1XA   0 -0.43000 -0.43000 DEDS O3     12
   3    12 1    14 1    15 1    16 1     0 0     0 0  -11.661600   -2.082400   12.443300     1XA   0  0.28000  0.28000 DEDS C8     13
   3    13 1    22 1    23 1    24 1     0 0     0 0  -11.085400   -0.664500   12.360900     1XA   0  0.00000  0.00000 DEDS C9     14
   3    13 1    25 1    26 1    27 1     0 0     0 0  -12.971800   -2.034500   13.244000     1XA   0  0.00000  0.00000 DEDS C10    15
   3    13 1    28 1    29 1    30 1     0 0     0 0  -11.956700   -2.661100   11.055000     1XA   0  0.00000  0.00000 DEDS C11    16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.349100   -6.908800   17.502199     1XA   0  0.00000  0.00000 DEDS H21    17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.363800   -8.114000   16.183300     1XA   0  0.00000  0.00000 DEDS H22    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.785400   -6.481400   14.507700     1XA   0  0.00000  0.00000 DEDS H3     19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -4.263600   -5.212300   15.992500     1XA   0  0.00000  0.00000 DEDS H41    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.199700   -4.153000   14.953900     1XA   0  0.00000  0.00000 DEDS H42    21
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.808600    0.035000   11.928000     1XA   0  0.00000  0.00000 DEDS H91    22
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.801900   -0.301800   13.355300     1XA   0  0.00000  0.00000 DEDS H92    23
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.182700   -0.625600   11.743900     1XA   0  0.00000  0.00000 DEDS H93    24
  41    15 1     0 0     0 0     0 0     0 0     0 0  -13.719200   -1.394200   12.763800     1XA   0  0.00000  0.00000 DEDS H101   25
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.794700   -1.659000   14.258700     1XA   0  0.00000  0.00000 DEDS H102   26
  41    15 1     0 0     0 0     0 0     0 0     0 0  -13.396900   -3.038800   13.356200     1XA   0  0.00000  0.00000 DEDS H103   27
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.069600   -2.658400   10.414300     1XA   0  0.00000  0.00000 DEDS H111   28
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.734100   -2.086000   10.540600     1XA   0  0.00000  0.00000 DEDS H112   29
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.286500   -3.703400   11.130300     1XA   0  0.00000  0.00000 DEDS H113   30
   24    [DEFGIE,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     5 1     0 0     0 0     0 0     0 0     0 0   -7.650300   -1.963800   17.598900     1XA   0 -0.63300 -0.63300 DEFG O1      1
  15    14 2     0 0     0 0     0 0     0 0     0 0   -8.297000   -8.617400   11.963100     1XA   0 -0.57000 -0.57000 DEFG O2      2
  25    15 1     7 1     4 1     0 0     0 0     0 0   -7.867600   -3.243200   15.436200     1XA   0 -0.45800 -0.45800 DEFG N1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -8.769600   -2.235200   15.640200     1XA   0 -0.24900 -0.24900 DEFG N2      4
  31     1 1     4 2    13 1     0 0     0 0     0 0   -8.553900   -1.640500   16.750999     1XA   0  0.74100  0.74100 DEFG N3      5
  25    19 1    18 1    14 1     0 0     0 0     0 0  -10.415300   -7.900100   11.686300     1XA   0 -0.80000 -0.80000 DEFG N4      6
   2     3 1    12 1     8 2     0 0     0 0     0 0   -8.244700   -4.350200   14.656700     1XA   0  0.10000  0.10000 DEFG C1      7
   2     7 2    16 1     9 1     0 0     0 0     0 0   -7.456500   -5.508200   14.688300     1XA   0 -0.15000 -0.15000 DEFG C2      8
   2     8 1    17 1    10 2     0 0     0 0     0 0   -7.763000   -6.610500   13.883000     1XA   0 -0.15000 -0.15000 DEFG C3      9
   2     9 2    14 1    11 1     0 0     0 0     0 0   -8.860000   -6.567800   13.016900     1XA   0  0.08620  0.08620 DEFG C4     10
   2    10 1    20 1    12 2     0 0     0 0     0 0   -9.626900   -5.401100   12.941500     1XA   0 -0.15000 -0.15000 DEFG C5     11
   2     7 1    11 2    21 1     0 0     0 0     0 0   -9.312900   -4.301800   13.750800     1XA   0 -0.15000 -0.15000 DEFG C6     12
   3     5 1    24 1    23 1    22 1     0 0     0 0   -9.453200   -0.521900   17.048599     1XA   0  0.09900  0.09900 DEFG C7     13
   2     2 2     6 1    10 1     0 0     0 0     0 0   -9.146800   -7.763000   12.179300     1XA   0  0.54380  0.54380 DEFG C8     14
  43     3 1     0 0     0 0     0 0     0 0     0 0   -7.292900   -3.451800   16.259399     1XA   0  0.40000  0.40000 DEFG H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.589400   -5.564000   15.342700     1XA   0  0.15000  0.15000 DEFG H2     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.138400   -7.500800   13.930900     1XA   0  0.15000  0.15000 DEFG H3     17
  43     6 1     0 0     0 0     0 0     0 0     0 0  -10.614600   -8.783100   11.233000     1XA   0  0.37000  0.37000 DEFG H41    18
  43     6 1     0 0     0 0     0 0     0 0     0 0  -11.197900   -7.391800   12.071000     1XA   0  0.37000  0.37000 DEFG H42    19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.449300   -5.311700   12.238400     1XA   0  0.15000  0.15000 DEFG H5     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.908000   -3.396600   13.657400     1XA   0  0.15000  0.15000 DEFG H6     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.160100   -0.067700   17.998501     1XA   0  0.00000  0.00000 DEFG H71    22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.473800   -0.906100   17.119600     1XA   0  0.00000  0.00000 DEFG H72    23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.372000    0.214800   16.245399     1XA   0  0.00000  0.00000 DEFG H73    24
   30    [DEFLEF,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    24 1    19 1    12 1     2 1     0 0     0 0   -9.131400   -3.594800   15.625700     1XA   0  0.60020  0.60020 DEFL C7      1
  25     1 1     6 1     3 1     0 0     0 0     0 0   -7.725000   -3.604900   15.343200     1XA   0 -0.34410 -0.34410 DEFL N1      2
  31     2 1     5 2     4 1     0 0     0 0     0 0   -6.933400   -2.582300   15.850600     1XA   0  1.02400  1.02400 DEFL N11     3
  18     3 1     0 0     0 0     0 0     0 0     0 0   -7.558800   -1.617800   16.288900     1XA   0 -0.52000 -0.52000 DEFL O12     4
  15     3 2     0 0     0 0     0 0     0 0     0 0   -5.718900   -2.733200   15.783600     1XA   0 -0.52000 -0.52000 DEFL O13     5
   2     2 1     8 1     7 2     0 0     0 0     0 0   -7.243500   -4.884500   15.119100     1XA   0  0.69000  0.69000 DEFL C2      6
  15     6 2     0 0     0 0     0 0     0 0     0 0   -6.087200   -5.254800   15.013100     1XA   0 -0.57000 -0.57000 DEFL O21     7
  25     6 1    12 1     9 1     0 0     0 0     0 0   -8.359500   -5.741400   14.978000     1XA   0 -0.42010 -0.42010 DEFL N3      8
   2     8 1    11 2    10 1     0 0     0 0     0 0   -8.352300   -6.966200   15.614000     1XA   0  0.56900  0.56900 DEFL C31     9
   3     9 1    30 1    29 1    28 1     0 0     0 0   -7.189900   -7.877400   15.317300     1XA   0  0.06100  0.06100 DEFL C33    10
  15     9 2     0 0     0 0     0 0     0 0     0 0   -9.221800   -7.272300   16.429001     1XA   0 -0.57000 -0.57000 DEFL O32    11
   3     1 1     8 1    23 1    13 1     0 0     0 0   -9.571900   -4.947200   15.044000     1XA   0  0.60020  0.60020 DEFL C8     12
  25    12 1    17 1    14 1     0 0     0 0     0 0  -10.099000   -4.553500   13.769100     1XA   0 -0.34410 -0.34410 DEFL N4     13
  31    13 1    16 2    15 1     0 0     0 0     0 0  -10.733900   -5.507800   12.984200     1XA   0  1.02400  1.02400 DEFL N41    14
  18    14 1     0 0     0 0     0 0     0 0     0 0  -10.561900   -6.670000   13.348900     1XA   0 -0.52000 -0.52000 DEFL O43    15
  15    14 2     0 0     0 0     0 0     0 0     0 0  -11.362500   -5.101300   12.013700     1XA   0 -0.52000 -0.52000 DEFL O42    16
   2    13 1    19 1    18 2     0 0     0 0     0 0  -10.432400   -3.209300   13.731000     1XA   0  0.69000  0.69000 DEFL C5     17
  15    17 2     0 0     0 0     0 0     0 0     0 0  -11.042100   -2.600600   12.868900     1XA   0 -0.57000 -0.57000 DEFL O51    18
  25     1 1    17 1    20 1     0 0     0 0     0 0   -9.889600   -2.602400   14.887200     1XA   0 -0.42010 -0.42010 DEFL N6     19
   2    19 1    22 2    21 1     0 0     0 0     0 0  -10.661000   -1.710900   15.604700     1XA   0  0.56900  0.56900 DEFL C61    20
   3    20 1    27 1    26 1    25 1     0 0     0 0  -11.226900   -0.539500   14.844900     1XA   0  0.06100  0.06100 DEFL C62    21
  15    20 2     0 0     0 0     0 0     0 0     0 0  -10.922400   -1.898000   16.792400     1XA   0 -0.57000 -0.57000 DEFL O63    22
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.377800   -5.384300   15.646900     1XA   0  0.00000  0.00000 DEFL H1     23
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.279800   -3.573900   16.712799     1XA   0  0.00000  0.00000 DEFL H2     24
  41    21 1     0 0     0 0     0 0     0 0     0 0  -12.231900   -0.781000   14.490200     1XA   0  0.00000  0.00000 DEFL H3     25
  41    21 1     0 0     0 0     0 0     0 0     0 0  -11.276400    0.325800   15.512400     1XA   0  0.00000  0.00000 DEFL H4     26
  41    21 1     0 0     0 0     0 0     0 0     0 0  -10.584900   -0.272300   14.001100     1XA   0  0.00000  0.00000 DEFL H5     27
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.407700   -7.733200   16.066601     1XA   0  0.00000  0.00000 DEFL H6     28
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.535200   -8.914900   15.349000     1XA   0  0.00000  0.00000 DEFL H7     29
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.790500   -7.690400   14.316700     1XA   0  0.00000  0.00000 DEFL H8     30
   18    [DEFPUZ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 1     2 1     0 0     0 0     0 0     0 0   -8.528000   -2.294900   13.203900     1XA   0  0.12770  0.12770 DEFP S1      1
  25     1 1     6 2     0 0     0 0     0 0     0 0   -8.224900   -3.892800   12.881300     1XA   0 -0.50950 -0.50950 DEFP N1      2
  31     8 1     7 2     6 1     0 0     0 0     0 0   -9.379300   -3.951500   14.887000     1XA   0 -0.74700 -0.74700 DEFP N2      3
  25    10 1     9 1     6 1     0 0     0 0     0 0   -8.631800   -5.984300   13.901100     1XA   0 -0.85210 -0.85210 DEFP N3      4
  25    12 1    11 1     7 1     0 0     0 0     0 0   -9.848200   -1.700000   15.468600     1XA   0 -0.73200 -0.73200 DEFP N4      5
   2     2 2     3 1     4 1     0 0     0 0     0 0   -8.722700   -4.639100   13.867200     1XA   0  0.70480  0.70480 DEFP C1      6
   2     1 1     3 2     5 1     0 0     0 0     0 0   -9.345700   -2.632700   14.683400     1XA   0  0.82500  0.82500 DEFP C2      7
   3     3 1    15 1    14 1    13 1     0 0     0 0  -10.037400   -4.667100   15.961800     1XA   0  0.51400  0.51400 DEFP C3      8
   3     4 1    18 1    17 1    16 1     0 0     0 0   -7.867800   -6.683400   12.879400     1XA   0  0.36910  0.36910 DEFP C4      9
  43     4 1     0 0     0 0     0 0     0 0     0 0   -8.637900   -6.481800   14.782200     1XA   0  0.40000  0.40000 DEFP H3     10
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.742100   -0.740100   15.166700     1XA   0  0.45000  0.45000 DEFP H410   11
  43     5 1     0 0     0 0     0 0     0 0     0 0  -10.302900   -1.938600   16.333599     1XA   0  0.45000  0.45000 DEFP H420   12
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.708500   -5.428100   15.552400     1XA   0  0.00000  0.00000 DEFP H31    13
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.637100   -3.985900   16.569099     1XA   0  0.00000  0.00000 DEFP H32    14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.283800   -5.133100   16.603100     1XA   0  0.00000  0.00000 DEFP H33    15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.226800   -6.440700   11.873600     1XA   0  0.00000  0.00000 DEFP H41    16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.980900   -7.763300   13.018400     1XA   0  0.00000  0.00000 DEFP H42    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.802200   -6.442700   12.954600     1XA   0  0.00000  0.00000 DEFP H43    18
   27    [DEFTUD,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    11 1     9 1     2 1     0 0     0 0     0 0   -9.130400   -4.466300   14.831800     1XA   0 -0.11500 -0.11500 DEFT N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -8.589000   -3.257900   14.522700     1XA   0 -0.06200 -0.06200 DEFT N2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -7.380600   -3.161800   14.255700     1XA   0 -0.21100 -0.21100 DEFT N3      3
   2     3 1     8 2     5 1     0 0     0 0     0 0   -6.563000   -4.263700   14.275000     1XA   0  0.71100  0.71100 DEFT C4      4
  25     4 1     7 1     6 1     0 0     0 0     0 0   -5.211300   -4.095000   13.982600     1XA   0 -0.78820 -0.78820 DEFT N41     5
   3     5 1    24 1    23 1    22 1     0 0     0 0   -4.370900   -5.266800   13.764700     1XA   0  0.36910  0.36910 DEFT C42     6
   3     5 1    27 1    26 1    25 1     0 0     0 0   -4.739200   -2.857800   13.377500     1XA   0  0.36910  0.36910 DEFT C43     7
  25     4 2     9 1     0 0     0 0     0 0     0 0   -7.006000   -5.444800   14.554700     1XA   0 -0.66100 -0.66100 DEFT N5      8
   2     1 1     8 1    10 2     0 0     0 0     0 0   -8.328300   -5.604900   14.843500     1XA   0  0.84100  0.84100 DEFT C6      9
  15     9 2     0 0     0 0     0 0     0 0     0 0   -8.733700   -6.736900   15.092700     1XA   0 -0.57000 -0.57000 DEFT O61    10
   2     1 1    16 1    12 2     0 0     0 0     0 0  -10.540900   -4.422100   15.118800     1XA   0  0.11700  0.11700 DEFT C11    11
   2    11 2    17 1    13 1     0 0     0 0     0 0  -11.238700   -3.196700   15.051900     1XA   0 -0.15000 -0.15000 DEFT C12    12
   2    12 1    18 1    14 2     0 0     0 0     0 0  -12.609500   -3.110500   15.323700     1XA   0 -0.15000 -0.15000 DEFT C13    13
   2    13 2    19 1    15 1     0 0     0 0     0 0  -13.322200   -4.250100   15.671400     1XA   0 -0.15000 -0.15000 DEFT C14    14
   2    14 1    20 1    16 2     0 0     0 0     0 0  -12.662600   -5.470700   15.746800     1XA   0 -0.15000 -0.15000 DEFT C15    15
   2    11 1    15 2    21 1     0 0     0 0     0 0  -11.289700   -5.554500   15.474200     1XA   0 -0.15000 -0.15000 DEFT C16    16
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.730100   -2.273000   14.784500     1XA   0  0.15000  0.15000 DEFT H12    17
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.114600   -2.149800   15.262200     1XA   0  0.15000  0.15000 DEFT H13    18
  41    14 1     0 0     0 0     0 0     0 0     0 0  -14.386200   -4.188900   15.883600     1XA   0  0.15000  0.15000 DEFT H14    19
  41    15 1     0 0     0 0     0 0     0 0     0 0  -13.211300   -6.369400   16.019400     1XA   0  0.15000  0.15000 DEFT H15    20
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.846500   -6.541400   15.556900     1XA   0  0.15000  0.15000 DEFT H16    21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.310000   -4.996000   13.735000     1XA   0  0.00000  0.00000 DEFT H421   22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.487200   -5.993600   14.575900     1XA   0  0.00000  0.00000 DEFT H422   23
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.627800   -5.749400   12.816000     1XA   0  0.00000  0.00000 DEFT H423   24
  41     7 1     0 0     0 0     0 0     0 0     0 0   -3.645300   -2.802300   13.383300     1XA   0  0.00000  0.00000 DEFT H431   25
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.080600   -2.786600   12.339700     1XA   0  0.00000  0.00000 DEFT H432   26
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.101500   -1.984400   13.930000     1XA   0  0.00000  0.00000 DEFT H433   27
   31    [DEFVAL,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     6 1     2 2     0 0     0 0     0 0     0 0   -8.434200   -2.823800   13.397700     1XA   0 -0.09300 -0.09300 DEFV N1      1
  31     1 2    10 1     3 1     0 0     0 0     0 0   -9.693400   -2.394300   13.455500     1XA   0  0.39300  0.39300 DEFV N2      2
   2     2 1     5 1     4 2     0 0     0 0     0 0   -9.706600   -0.881500   13.726100     1XA   0  1.11000  1.11000 DEFV C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0  -10.761500   -0.287400   13.835800     1XA   0 -0.57000 -0.57000 DEFV O31     4
  25     3 1     6 2     0 0     0 0     0 0     0 0   -8.412900   -0.540100   13.815500     1XA   0 -0.66100 -0.66100 DEFV N4      5
   2     1 1     5 2     7 1     0 0     0 0     0 0   -7.734100   -1.637400   13.628800     1XA   0  0.71100  0.71100 DEFV C5      6
  25     6 1     9 1     8 1     0 0     0 0     0 0   -6.351300   -1.630900   13.647500     1XA   0 -0.78820 -0.78820 DEFV N51     7
   3     7 1    27 1    26 1    25 1     0 0     0 0   -5.585900   -2.874100   13.715900     1XA   0  0.36910  0.36910 DEFV C52     8
   3     7 1    30 1    29 1    28 1     0 0     0 0   -5.622600   -0.433700   14.072500     1XA   0  0.36910  0.36910 DEFV C53     9
  25     2 1    31 1    11 1     0 0     0 0     0 0  -10.780500   -3.042900   13.291000     1XA   0 -0.34000 -0.34000 DEFV N21    10
   2    10 1    16 2    12 1     0 0     0 0     0 0  -10.748600   -4.380300   13.763200     1XA   0  0.10000  0.10000 DEFV C22    11
   2    11 1    18 1    13 2     0 0     0 0     0 0  -11.427000   -4.716200   14.944700     1XA   0 -0.15000 -0.15000 DEFV C23    12
   2    12 2    19 1    14 1     0 0     0 0     0 0  -11.369400   -6.016800   15.452900     1XA   0 -0.15000 -0.15000 DEFV C24    13
   2    13 1    17 1    15 2     0 0     0 0     0 0  -10.642400   -7.008200   14.787100     1XA   0 -0.14350 -0.14350 DEFV C25    14
   2    14 2    20 1    16 1     0 0     0 0     0 0   -9.953400   -6.675900   13.617000     1XA   0 -0.15000 -0.15000 DEFV C26    15
   2    11 2    15 1    21 1     0 0     0 0     0 0  -10.007700   -5.376000   13.107500     1XA   0 -0.15000 -0.15000 DEFV C27    16
   3    14 1    24 1    23 1    22 1     0 0     0 0  -10.562700   -8.399100   15.348200     1XA   0  0.14350  0.14350 DEFV C28    17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.010900   -3.979500   15.493400     1XA   0  0.15000  0.15000 DEFV H23    18
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.902500   -6.257200   16.372299     1XA   0  0.15000  0.15000 DEFV H24    19
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.379400   -7.435700   13.088000     1XA   0  0.15000  0.15000 DEFV H26    20
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.483900   -5.166300   12.176900     1XA   0  0.15000  0.15000 DEFV H27    21
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.713200   -8.477100   16.033501     1XA   0  0.00000  0.00000 DEFV H281   22
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.479700   -8.654800   15.889400     1XA   0  0.00000  0.00000 DEFV H282   23
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.441700   -9.136600   14.547900     1XA   0  0.00000  0.00000 DEFV H283   24
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.971700   -3.611900   13.004800     1XA   0  0.00000  0.00000 DEFV H521   25
  41     8 1     0 0     0 0     0 0     0 0     0 0   -4.532700   -2.710100   13.464600     1XA   0  0.00000  0.00000 DEFV H522   26
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.640400   -3.295300   14.724900     1XA   0  0.00000  0.00000 DEFV H523   27
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.018100    0.461600   13.581300     1XA   0  0.00000  0.00000 DEFV H531   28
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.703000   -0.308100   15.157100     1XA   0  0.00000  0.00000 DEFV H532   29
  41     9 1     0 0     0 0     0 0     0 0     0 0   -4.561400   -0.497800   13.809500     1XA   0  0.00000  0.00000 DEFV H533   30
  43    10 1     0 0     0 0     0 0     0 0     0 0  -11.661400   -2.583100   13.541000     1XA   0  0.40000  0.40000 DEFV H1     31
   18    [DEFYUI,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     0 0     0 0     0 0     0 0     0 0    4.535100    0.775300    0.619000     1XA   0 -0.38000 -0.38000 UNCH S1      1
  49     4 1    10 1     0 0     0 0     0 0     0 0    7.426000    0.816400    1.203300     1XA   0 -0.32100 -0.32100 UNCH S2      2
  25     6 1    11 1    12 1     0 0     0 0     0 0    3.546300   -2.083700    1.763300     1XA   0 -0.90000 -0.90000 UNCH N1      3
   2     1 2     2 1     5 1     0 0     0 0     0 0    5.866800   -0.016500    1.280800     1XA   0  0.50660  0.50660 UNCH C1      4
   2     4 1     6 2     9 1     0 0     0 0     0 0    5.905300   -1.374900    1.912900     1XA   0 -0.12380 -0.12380 UNCH C2      5
   2     3 1     5 2     7 1     0 0     0 0     0 0    4.871200   -2.223200    2.076700     1XA   0 -0.03820 -0.03820 UNCH C3      6
   3     6 1     8 1    13 1    14 1     0 0     0 0    5.318800   -3.516200    2.707900     1XA   0  0.13820  0.13820 UNCH C4      7
   3     7 1     9 1    15 1    16 1     0 0     0 0    6.683800   -3.166100    3.274700     1XA   0  0.00000  0.00000 UNCH C5      8
   3     5 1     8 1    17 1    18 1     0 0     0 0    7.175400   -1.988600    2.442100     1XA   0  0.13820  0.13820 UNCH C6      9
  41     2 1     0 0     0 0     0 0     0 0     0 0    6.947600    1.918600    0.608400     1XA   0  0.18000  0.18000 UNCH H3     10
  43     3 1     0 0     0 0     0 0     0 0     0 0    3.079100   -2.945300    1.492300     1XA   0  0.40000  0.40000 UNCH H1     11
  43     3 1     0 0     0 0     0 0     0 0     0 0    3.344000   -1.308400    1.129900     1XA   0  0.40000  0.40000 UNCH H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.641400   -3.850500    3.500300     1XA   0  0.00000  0.00000 UNCH H41    13
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.390600   -4.302300    1.948100     1XA   0  0.00000  0.00000 UNCH H42    14
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.583900   -2.862800    4.325200     1XA   0  0.00000  0.00000 UNCH H51    15
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.376400   -4.013200    3.245600     1XA   0  0.00000  0.00000 UNCH H52    16
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.752400   -1.311900    3.079300     1XA   0  0.00000  0.00000 UNCH H61    17
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.806600   -2.331700    1.614600     1XA   0  0.00000  0.00000 UNCH H62    18
   14    [DEGLUW,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     4 1     0 0     0 0     0 0     0 0     0 0   -7.065500   -3.058600   13.459600     1XA   0 -0.19900 -0.19900 DEGL CL1     1
  25     8 1     7 1     4 1     0 0     0 0     0 0   -9.567300   -2.746300   13.502500     1XA   0 -0.75440 -0.75440 DEGL N1      2
  31     6 1     5 1     4 2     0 0     0 0     0 0   -8.812700   -4.680000   14.604200     1XA   0 -0.83340 -0.83340 DEGL N2      3
   2     1 1     2 1     3 2     0 0     0 0     0 0   -8.627400   -3.563300   13.910300     1XA   0  0.90780  0.90780 DEGL C1      4
   3     3 1    11 1    10 1     9 1     0 0     0 0  -10.161600   -5.118300   14.994900     1XA   0  0.48950  0.48950 DEGL C2      5
   3     3 1    14 1    13 1    12 1     0 0     0 0   -7.671300   -5.529200   15.012800     1XA   0  0.48950  0.48950 DEGL C3      6
  43     2 1     0 0     0 0     0 0     0 0     0 0  -10.545900   -2.895900   13.683900     1XA   0  0.45000  0.45000 DEGL H3      7
  43     2 1     0 0     0 0     0 0     0 0     0 0   -9.282700   -1.926800   12.979500     1XA   0  0.45000  0.45000 DEGL H4      8
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.623100   -4.350400   15.622700     1XA   0  0.00000  0.00000 DEGL H21     9
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.764800   -5.275500   14.095800     1XA   0  0.00000  0.00000 DEGL H22    10
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.126000   -6.054400   15.558800     1XA   0  0.00000  0.00000 DEGL H23    11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.999700   -4.954300   15.657200     1XA   0  0.00000  0.00000 DEGL H31    12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.018500   -6.401700   15.573700     1XA   0  0.00000  0.00000 DEGL H32    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.142000   -5.883700   14.123400     1XA   0  0.00000  0.00000 DEGL H33    14
   37    [DEGRIQ,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    14 1    20 1     0 0     0 0     0 0   -7.985700   -5.711400   17.057899     1XA   0 -0.15000 -0.15000 DEGR C1      1
   2     1 2     3 1    16 1     0 0     0 0     0 0   -6.595900   -5.750700   16.892500     1XA   0 -0.14350 -0.14350 DEGR C2      2
   2     2 1     4 2    21 1     0 0     0 0     0 0   -5.918100   -4.574300   16.556900     1XA   0 -0.15000 -0.15000 DEGR C3      3
   2     3 2     5 1    22 1     0 0     0 0     0 0   -6.620500   -3.382000   16.367201     1XA   0 -0.15000 -0.15000 DEGR C4      4
   2     4 1    14 2    18 1     0 0     0 0     0 0   -8.010900   -3.337900   16.521900     1XA   0  0.10000  0.10000 DEGR C5      5
   3     7 1    18 1    23 1    24 1     0 0     0 0   -8.896600   -1.841400   14.880300     1XA   0  0.51260  0.51260 DEGR C6      6
   2     6 1     8 2    12 1     0 0     0 0     0 0  -10.102300   -2.560600   14.314400     1XA   0 -0.14350 -0.14350 DEGR C7      7
   2     7 2     9 1    25 1     0 0     0 0     0 0  -10.329400   -2.569900   12.928600     1XA   0 -0.15000 -0.15000 DEGR C8      8
   2     8 1    10 2    17 1     0 0     0 0     0 0  -11.442200   -3.227300   12.390100     1XA   0 -0.14350 -0.14350 DEGR C9      9
   2     9 2    11 1    26 1     0 0     0 0     0 0  -12.318200   -3.896300   13.250900     1XA   0 -0.15000 -0.15000 DEGR C10    10
   2    10 1    12 2    27 1     0 0     0 0     0 0  -12.101100   -3.885400   14.630700     1XA   0 -0.15000 -0.15000 DEGR C11    11
   2     7 1    11 2    19 1     0 0     0 0     0 0  -11.001500   -3.213700   15.177200     1XA   0  0.10000  0.10000 DEGR C12    12
   3    14 1    19 1    28 1    29 1     0 0     0 0  -10.202100   -4.494700   17.032700     1XA   0  0.51260  0.51260 DEGR C13    13
   2     1 1     5 2    13 1     0 0     0 0     0 0   -8.698200   -4.517200   16.862700     1XA   0 -0.14350 -0.14350 DEGR C14    14
   3    18 1    19 1    30 1    31 1     0 0     0 0   -9.981400   -2.097100   17.014700     1XA   0  0.73820  0.73820 DEGR C15    15
   3     2 1    32 1    33 1    34 1     0 0     0 0   -5.837600   -7.022700   17.130501     1XA   0  0.14350  0.14350 DEGR C16    16
   3     9 1    35 1    36 1    37 1     0 0     0 0  -11.657600   -3.266400   10.906300     1XA   0  0.14350  0.14350 DEGR C17    17
  25     5 1     6 1    15 1     0 0     0 0     0 0   -8.701600   -2.116600   16.316099     1XA   0 -0.83820 -0.83820 DEGR N1     18
  25    12 1    13 1    15 1     0 0     0 0     0 0  -10.798700   -3.223900   16.580700     1XA   0 -0.83820 -0.83820 DEGR N2     19
  41     1 1     0 0     0 0     0 0     0 0     0 0   -8.522000   -6.617300   17.333200     1XA   0  0.15000  0.15000 DEGR H1     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -4.836800   -4.575100   16.442600     1XA   0  0.15000  0.15000 DEGR H3     21
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.078100   -2.475300   16.113001     1XA   0  0.15000  0.15000 DEGR H4     22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.060700   -0.762600   14.762500     1XA   0  0.00000  0.00000 DEGR H61    23
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.000100   -2.090900   14.298100     1XA   0  0.00000  0.00000 DEGR H62    24
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.628600   -2.065200   12.266700     1XA   0  0.15000  0.15000 DEGR H8     25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -13.180000   -4.428200   12.855100     1XA   0  0.15000  0.15000 DEGR H10    26
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.801300   -4.395300   15.286800     1XA   0  0.15000  0.15000 DEGR H11    27
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.423200   -4.610500   18.101500     1XA   0  0.00000  0.00000 DEGR H131   28
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.653000   -5.354700   16.521000     1XA   0  0.00000  0.00000 DEGR H132   29
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.506300   -1.148800   16.830900     1XA   0  0.00000  0.00000 DEGR H151   30
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.825300   -2.130900   18.102400     1XA   0  0.00000  0.00000 DEGR H152   31
  41    16 1     0 0     0 0     0 0     0 0     0 0   -4.932500   -7.059400   16.515100     1XA   0  0.00000  0.00000 DEGR H161   32
  41    16 1     0 0     0 0     0 0     0 0     0 0   -6.445000   -7.894600   16.865900     1XA   0  0.00000  0.00000 DEGR H162   33
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.552200   -7.096500   18.184401     1XA   0  0.00000  0.00000 DEGR H163   34
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.278500   -2.354700   10.432600     1XA   0  0.00000  0.00000 DEGR H171   35
  41    17 1     0 0     0 0     0 0     0 0     0 0  -12.724100   -3.336200   10.667700     1XA   0  0.00000  0.00000 DEGR H172   36
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.141400   -4.130000   10.476000     1XA   0  0.00000  0.00000 DEGR H173   37
   18    [DEKRUG,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     8 1     3 1     2 1     0 0     0 0     0 0   -7.886500   -4.666500   14.358400     1XA   0 -0.66020 -0.66020 CHGB N1      1
   3     1 1    17 1    16 1    15 1     0 0     0 0   -8.072900   -5.640800   13.312300     1XA   0  0.30010  0.30010 CHGB C1      2
   2     1 1     5 1     4 2     0 0     0 0     0 0   -6.656900   -4.188500   14.751400     1XA   0  0.69000  0.69000 CHGB C2      3
  15     3 2     0 0     0 0     0 0     0 0     0 0   -5.562700   -4.633200   14.438300     1XA   0 -0.57000 -0.57000 CHGB O2      4
  25     3 1    18 1     6 1     0 0     0 0     0 0   -6.838600   -3.129600   15.576700     1XA   0 -0.49000 -0.49000 CHGB N3      5
   2     5 1     8 1     7 2     0 0     0 0     0 0   -8.160500   -2.805300   15.674600     1XA   0  0.56900  0.56900 CHGB C4      6
  15     6 2     0 0     0 0     0 0     0 0     0 0   -8.576400   -1.899300   16.386200     1XA   0 -0.57000 -0.57000 CHGB O4      7
   3     1 1     6 1    14 1     9 1     0 0     0 0   -8.954000   -3.764300   14.765200     1XA   0  0.70210  0.70210 CHGB C5      8
   2     8 1    11 1    10 2     0 0     0 0     0 0   -9.625300   -3.059300   13.616600     1XA   0  0.28900  0.28900 CHGB C6      9
  15     9 2     0 0     0 0     0 0     0 0     0 0   -9.037500   -2.397400   12.766200     1XA   0 -0.57000 -0.57000 CHGB O6     10
 201     9 1    12 1     0 0     0 0     0 0     0 0  -10.923500   -3.321600   13.674200     1XA   0 -0.56000 -0.56000 CHGB N7     11
   2    11 1    14 1    13 2     0 0     0 0     0 0  -11.133200   -4.137600   14.703300     1XA   0  0.50000  0.50000 CHGB C8     12
  15    12 2     0 0     0 0     0 0     0 0     0 0  -12.213200   -4.592600   15.057800     1XA   0 -0.57000 -0.57000 CHGB O8     13
  16     8 1    12 1     0 0     0 0     0 0     0 0   -9.988800   -4.477300   15.367000     1XA   0 -0.43000 -0.43000 CHGB O9     14
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.199700   -6.296900   13.254300     1XA   0  0.00000  0.00000 CHGB H11    15
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.961900   -6.240400   13.523200     1XA   0  0.00000  0.00000 CHGB H12    16
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.183800   -5.127600   12.353200     1XA   0  0.00000  0.00000 CHGB H13    17
  43     5 1     0 0     0 0     0 0     0 0     0 0   -6.096100   -2.620000   16.016500     1XA   0  0.37000  0.37000 CHGB H3     18
   23    [DEMBIG,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2     9 1     0 0     0 0     0 0     0 0   -7.744500   -3.791600   15.285200     1XA   0 -0.12600 -0.12600 UNCH N1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0   -7.195900   -4.291800   14.276600     1XA   0 -0.06200 -0.06200 UNCH N2      2
  25     2 1     4 1    10 1     0 0     0 0     0 0   -7.864200   -5.223100   13.514300     1XA   0 -0.29810 -0.29810 UNCH N3      3
   2     3 1     5 1    13 2     0 0     0 0     0 0   -9.150300   -5.668500   13.760900     1XA   0  0.63900  0.63900 UNCH C4      4
  25     4 1     6 1     9 1     0 0     0 0     0 0   -9.675600   -5.067500   14.885500     1XA   0  0.29420  0.29420 UNCH N5      5
   2     5 1     7 2    21 1     0 0     0 0     0 0  -10.905200   -5.247200   15.453100     1XA   0  0.03650  0.03650 UNCH C6      6
  25     6 2     8 1     0 0     0 0     0 0     0 0  -11.054100   -4.501900   16.524200     1XA   0 -0.56530 -0.56530 UNCH N7      7
   2     7 1     9 2    14 1     0 0     0 0     0 0   -9.863900   -3.797000   16.661400     1XA   0  0.14120  0.14120 UNCH C8      8
   2     1 1     5 1     8 2     0 0     0 0     0 0   -8.997700   -4.150200   15.637200     1XA   0 -0.02560 -0.02560 UNCH C810    9
   3     3 1    11 1    17 1    18 1     0 0     0 0   -7.146300   -5.730800   12.351100     1XA   0  0.30010  0.30010 UNCH C31    10
   3    10 1    12 1    19 1    20 1     0 0     0 0   -7.645700   -5.154100   11.027800     1XA   0  0.29000  0.29000 UNCH C32    11
  57    11 1     0 0     0 0     0 0     0 0     0 0   -7.322700   -3.406000   10.909200     1XA   0 -0.29000 -0.29000 UNCH CL1    12
  15     4 2     0 0     0 0     0 0     0 0     0 0   -9.809600   -6.477400   13.124500     1XA   0 -0.57000 -0.57000 UNCH O4     13
   2     8 1    15 1    16 2     0 0     0 0     0 0   -9.630100   -2.843200   17.747601     1XA   0  0.71600  0.71600 UNCH C81    14
  25    14 1    22 1    23 1     0 0     0 0     0 0   -8.422600   -2.197800   17.745501     1XA   0 -0.80000 -0.80000 UNCH N82    15
  15    14 2     0 0     0 0     0 0     0 0     0 0  -10.443700   -2.599900   18.633600     1XA   0 -0.57000 -0.57000 UNCH O82    16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.281500   -6.819000   12.330100     1XA   0  0.00000  0.00000 UNCH H1     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.073700   -5.541200   12.479300     1XA   0  0.00000  0.00000 UNCH H2     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.132400   -5.635600   10.190400     1XA   0  0.00000  0.00000 UNCH H3     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.722300   -5.298600   10.900800     1XA   0  0.00000  0.00000 UNCH H4     20
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.640900   -5.928700   15.044100     1XA   0  0.15000  0.15000 UNCH H5     21
  43    15 1     0 0     0 0     0 0     0 0     0 0   -8.261900   -1.516300   18.473801     1XA   0  0.37000  0.37000 UNCH H6     22
  43    15 1     0 0     0 0     0 0     0 0     0 0   -7.728000   -2.324200   17.023100     1XA   0  0.37000  0.37000 UNCH H7     23
   19    [DEPKEO,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1    14 1     0 0     0 0     0 0     0 0   -7.763400   -5.397800   15.585700     1XA   0 -0.20300 -0.20300 UNCH S10     1
   2     1 1     3 2     7 1     0 0     0 0     0 0   -7.552400   -3.685600   15.224900     1XA   0  0.41150  0.41150 UNCH C101    2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -6.422200   -3.121100   15.733800     1XA   0 -0.62000 -0.62000 UNCH N1      3
   2     3 1     5 2    15 1     0 0     0 0     0 0   -6.236500   -1.809500   15.471700     1XA   0  0.16000  0.16000 UNCH C2      4
   2     4 2     6 1    16 1     0 0     0 0     0 0   -7.137900   -1.073800   14.729300     1XA   0  0.16000  0.16000 UNCH C3      5
  25     5 1     7 2     0 0     0 0     0 0     0 0   -8.262700   -1.618600   14.217900     1XA   0 -0.62000 -0.62000 UNCH N4      6
   2     2 1     6 2     8 1     0 0     0 0     0 0   -8.460500   -2.939800   14.475600     1XA   0  0.39250  0.39250 UNCH C41     7
  16     7 1     9 1     0 0     0 0     0 0     0 0   -9.619400   -3.415800   13.924600     1XA   0 -0.16500 -0.16500 UNCH O5      8
   2     8 1    10 2    14 1     0 0     0 0     0 0   -9.988500   -4.723200   14.076900     1XA   0  0.08250  0.08250 UNCH C51     9
   2     9 2    11 1    17 1     0 0     0 0     0 0  -11.194200   -5.071500   13.461900     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 1    12 2    18 1     0 0     0 0     0 0  -11.668400   -6.375200   13.551000     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2    11 2    13 1    19 1     0 0     0 0     0 0  -10.913600   -7.291200   14.257800     1XA   0  0.16000  0.16000 UNCH C8     12
  25    12 1    14 2     0 0     0 0     0 0     0 0   -9.745900   -6.986900   14.862700     1XA   0 -0.62000 -0.62000 UNCH N9     13
   2     1 1     9 1    13 2     0 0     0 0     0 0   -9.295600   -5.709200   14.766900     1XA   0  0.41150  0.41150 UNCH C91    14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.335500   -1.364700   15.878900     1XA   0  0.15000  0.15000 UNCH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.981000   -0.021000   14.523500     1XA   0  0.15000  0.15000 UNCH H3     16
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.762100   -4.323800   12.913500     1XA   0  0.15000  0.15000 UNCH H6     17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.601300   -6.667000   13.081500     1XA   0  0.15000  0.15000 UNCH H7     18
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.233800   -8.324300   14.361300     1XA   0  0.15000  0.15000 UNCH H8     19
   31    [DERZUV,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31     2 1     6 2     7 1     0 0     0 0     0 0   -8.176900   -4.855000   15.233700     1XA   0 -0.40540 -0.40540 DERZ N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -7.273900   -4.197700   16.120199     1XA   0  1.01100  1.01100 DERZ C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -7.185400   -4.382900   17.317301     1XA   0 -0.57000 -0.57000 DERZ O2      3
  25     2 1     5 1    19 1     0 0     0 0     0 0   -6.515100   -3.389500   15.334900     1XA   0 -0.73010 -0.73010 DERZ N3      4
   3     4 1     6 1    14 1    15 1     0 0     0 0   -7.050200   -3.252400   13.991000     1XA   0  0.40510  0.40510 DERZ C4      5
   2     1 2     5 1    16 1     0 0     0 0     0 0   -8.033600   -4.423800   13.968700     1XA   0  0.60380  0.60380 DERZ C5      6
  25     1 1     8 2     0 0     0 0     0 0     0 0   -9.168800   -5.727600   15.763200     1XA   0 -0.28000 -0.28000 DERZ N6      7
   2     7 2     9 1    10 1     0 0     0 0     0 0  -10.317000   -5.099000   15.908200     1XA   0  0.25000  0.25000 DERZ C7      8
  18     8 1     0 0     0 0     0 0     0 0     0 0  -10.594300   -3.908600   15.599400     1XA   0 -0.86100 -0.86100 DERZ O7      9
   3     8 1    11 1    12 1    13 1     0 0     0 0  -11.438900   -6.039300   16.491400     1XA   0  1.08100  1.08100 DERZ C8     10
  56    10 1     0 0     0 0     0 0     0 0     0 0  -10.992400   -6.791300   17.540100     1XA   0 -0.34000 -0.34000 DERZ F81    11
  56    10 1     0 0     0 0     0 0     0 0     0 0  -11.855700   -6.936800   15.544400     1XA   0 -0.34000 -0.34000 DERZ F82    12
  56    10 1     0 0     0 0     0 0     0 0     0 0  -12.559900   -5.399400   16.928499     1XA   0 -0.34000 -0.34000 DERZ F83    13
   3     5 1    20 1    21 1    22 1     0 0     0 0   -7.758700   -1.900000   13.888700     1XA   0  0.00000  0.00000 DERZ C9     14
   3     5 1    23 1    24 1    25 1     0 0     0 0   -5.893600   -3.385600   13.006200     1XA   0  0.00000  0.00000 DERZ C10    15
  25     6 1    17 1    18 1     0 0     0 0     0 0   -8.617900   -4.912700   12.849600     1XA   0 -0.83340 -0.83340 DERZ N11    16
   3    16 1    26 1    27 1    28 1     0 0     0 0   -8.507700   -4.335500   11.505400     1XA   0  0.48950  0.48950 DERZ C12    17
   3    16 1    29 1    30 1    31 1     0 0     0 0   -9.471200   -6.117200   12.943200     1XA   0  0.48950  0.48950 DERZ C13    18
  43     4 1     0 0     0 0     0 0     0 0     0 0   -5.952100   -2.694200   15.804400     1XA   0  0.37000  0.37000 DERZ H3     19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.058500   -1.079300   14.084300     1XA   0  0.00000  0.00000 DERZ H91    20
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.567200   -1.815200   14.623200     1XA   0  0.00000  0.00000 DERZ H92    21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.196700   -1.726400   12.904100     1XA   0  0.00000  0.00000 DERZ H93    22
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.190800   -3.161400   11.979200     1XA   0  0.00000  0.00000 DERZ H101   23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.081900   -2.693100   13.259700     1XA   0  0.00000  0.00000 DERZ H102   24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.476300   -4.398900   13.021500     1XA   0  0.00000  0.00000 DERZ H103   25
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.455000   -3.249500   11.539700     1XA   0  0.00000  0.00000 DERZ H121   26
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.624800   -4.746600   11.009100     1XA   0  0.00000  0.00000 DERZ H122   27
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.393200   -4.590000   10.913500     1XA   0  0.00000  0.00000 DERZ H123   28
  41    18 1     0 0     0 0     0 0     0 0     0 0   -9.562500   -6.582200   11.955300     1XA   0  0.00000  0.00000 DERZ H131   29
  41    18 1     0 0     0 0     0 0     0 0     0 0  -10.471400   -5.839000   13.280100     1XA   0  0.00000  0.00000 DERZ H132   30
  41    18 1     0 0     0 0     0 0     0 0     0 0   -9.010600   -6.865000   13.593200     1XA   0  0.00000  0.00000 DERZ H133   31
   19    [DESWUT,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0   -9.115300   -6.294300   17.305099     1XA   0 -0.08000 -0.08000 UNCH S1      1
   2     1 1     3 2    19 1     0 0     0 0     0 0   -7.929100   -6.673600   16.135300     1XA   0  0.22810  0.22810 UNCH C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -7.876400   -5.887700   15.085900     1XA   0 -0.56530 -0.56530 UNCH N3      3
   2     3 1     5 2     7 1     0 0     0 0     0 0   -8.848800   -4.883800   15.197600     1XA   0  0.14120  0.14120 UNCH C4      4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -9.613500   -4.950600   16.359200     1XA   0  0.12400  0.12400 UNCH C5      5
  25     5 1    12 1    13 1     0 0     0 0     0 0  -10.611500   -4.140300   16.781799     1XA   0 -0.88400 -0.88400 UNCH N6      6
   2     4 1     8 2     9 1     0 0     0 0     0 0   -9.028900   -3.867500   14.155400     1XA   0  0.80600  0.80600 UNCH C7      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -9.922500   -3.024200   14.173500     1XA   0 -0.57000 -0.57000 UNCH O8      8
  16     7 1    10 1     0 0     0 0     0 0     0 0   -8.096500   -3.969800   13.160700     1XA   0 -0.43000 -0.43000 UNCH O9      9
   3     9 1    11 1    14 1    15 1     0 0     0 0   -8.202400   -3.018500   12.094400     1XA   0  0.28000  0.28000 UNCH C10    10
   3    10 1    16 1    17 1    18 1     0 0     0 0   -7.461100   -1.744200   12.452800     1XA   0  0.00000  0.00000 UNCH C11    11
  43     6 1     0 0     0 0     0 0     0 0     0 0  -11.025300   -3.474800   16.126301     1XA   0  0.40000  0.40000 UNCH H61    12
  43     6 1     0 0     0 0     0 0     0 0     0 0  -11.245100   -4.456900   17.509300     1XA   0  0.40000  0.40000 UNCH H62    13
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.742400   -3.474700   11.211700     1XA   0  0.00000  0.00000 UNCH H101   14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.249600   -2.816500   11.841600     1XA   0  0.00000  0.00000 UNCH H102   15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.417000   -1.963400   12.699300     1XA   0  0.00000  0.00000 UNCH H111   16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.902500   -1.266700   13.333300     1XA   0  0.00000  0.00000 UNCH H112   17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.486000   -1.034200   11.621400     1XA   0  0.00000  0.00000 UNCH H113   18
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.263200   -7.517900   16.257401     1XA   0  0.15000  0.15000 UNCH H2     19
    9    [DESYOP,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  24     3 3     0 0     0 0     0 0     0 0     0 0   -7.193400   -3.840900   12.578500     1XA   0 -0.55710 -0.55710 UNCH N11     1
  25     4 1     6 1     7 1     0 0     0 0     0 0   -8.477400   -5.194000   15.450000     1XA   0 -0.90000 -0.90000 UNCH N21     2
   1     1 3     4 1     0 0     0 0     0 0     0 0   -7.899700   -3.960000   13.492100     1XA   0  0.49210  0.49210 UNCH C11     3
   2     2 1     3 1     5 2     0 0     0 0     0 0   -8.780500   -4.138700   14.614000     1XA   0  0.16500  0.16500 UNCH C21     4
   2     4 2     8 1     9 1     0 0     0 0     0 0   -9.822600   -3.318900   14.796900     1XA   0 -0.30000 -0.30000 UNCH C31     5
  43     2 1     0 0     0 0     0 0     0 0     0 0   -7.977100   -5.952500   14.988400     1XA   0  0.40000  0.40000 UNCH H211    6
  43     2 1     0 0     0 0     0 0     0 0     0 0   -9.267700   -5.524100   15.997000     1XA   0  0.40000  0.40000 UNCH H221    7
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.492500   -3.435000   15.641700     1XA   0  0.15000  0.15000 UNCH H311    8
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.026600   -2.498800   14.113900     1XA   0  0.15000  0.15000 UNCH H321    9
   29    [DEWHOC,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    18 1    17 1     2 1     0 0     0 0     0 0   -8.367600   -5.580600   14.071800     1XA   0 -0.42710 -0.42710 DEWH N1      1
  25     1 1     9 2     0 0     0 0     0 0     0 0   -8.569800   -6.024000   15.350700     1XA   0 -0.49200 -0.49200 DEWH N2      2
  16    20 1     8 1     0 0     0 0     0 0     0 0   -9.803500   -4.968600   18.560801     1XA   0 -0.65000 -0.65000 DEWH O1      3
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.040300   -6.990400   17.927200     1XA   0 -0.57000 -0.57000 DEWH O2      4
  15    10 2     0 0     0 0     0 0     0 0     0 0  -10.033100   -3.171000   16.785000     1XA   0 -0.57000 -0.57000 DEWH O3      5
  16    14 1    13 1     0 0     0 0     0 0     0 0  -10.203700   -0.672400   12.235600     1XA   0 -0.36250 -0.36250 DEWH O4      6
  16    15 1    14 1     0 0     0 0     0 0     0 0   -9.168300   -2.160600   10.647400     1XA   0 -0.36250 -0.36250 DEWH O5      7
   2     3 1     4 2     9 1     0 0     0 0     0 0   -9.316700   -5.835200   17.656300     1XA   0  0.72000  0.72000 DEWH C1      8
   2     2 2     8 1    10 1     0 0     0 0     0 0   -9.130900   -5.260700   16.243200     1XA   0  0.45000  0.45000 DEWH C2      9
   2     5 2     9 1    11 1     0 0     0 0     0 0   -9.578100   -3.878400   15.893100     1XA   0  0.48380  0.48380 DEWH C3     10
   2    10 1    17 2    12 1     0 0     0 0     0 0   -9.457000   -3.445900   14.503900     1XA   0  0.08620  0.08620 DEWH C4     11
   2    11 1    21 1    13 2     0 0     0 0     0 0   -9.941900   -2.185600   14.123400     1XA   0 -0.15000 -0.15000 DEWH C5     12
   2     6 1    12 2    15 1     0 0     0 0     0 0   -9.801300   -1.838600   12.803200     1XA   0  0.08250  0.08250 DEWH C6     13
   3     6 1     7 1    23 1    22 1     0 0     0 0   -9.799300   -0.880600   10.865700     1XA   0  0.56000  0.56000 DEWH C7     14
   2     7 1    13 1    16 2     0 0     0 0     0 0   -9.211500   -2.687300   11.900800     1XA   0  0.08250  0.08250 DEWH C8     15
   2    15 2    24 1    17 1     0 0     0 0     0 0   -8.727400   -3.930600   12.267500     1XA   0 -0.15000 -0.15000 DEWH C9     16
   2     1 1    11 2    16 1     0 0     0 0     0 0   -8.842600   -4.345700   13.606100     1XA   0  0.10000  0.10000 DEWH C10    17
   3     1 1    26 1    25 1    19 1     0 0     0 0   -7.765500   -6.579900   13.175800     1XA   0  0.36910  0.36910 DEWH C11    18
   3    18 1    29 1    28 1    27 1     0 0     0 0   -8.836600   -7.419300   12.495800     1XA   0  0.00000  0.00000 DEWH C12    19
  42     3 1     0 0     0 0     0 0     0 0     0 0  -10.006900   -4.070900   18.200899     1XA   0  0.50000  0.50000 DEWH H1     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.408800   -1.510800   14.832700     1XA   0  0.15000  0.15000 DEWH H5     21
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.684900   -0.811700   10.223700     1XA   0  0.00000  0.00000 DEWH H71    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.095400   -0.089400   10.583100     1XA   0  0.00000  0.00000 DEWH H72    23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.273800   -4.548800   11.502000     1XA   0  0.15000  0.15000 DEWH H9     24
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.104000   -6.114200   12.437300     1XA   0  0.00000  0.00000 DEWH H111   25
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.118800   -7.246200   13.761700     1XA   0  0.00000  0.00000 DEWH H112   26
  41    19 1     0 0     0 0     0 0     0 0     0 0   -8.373700   -8.179300   11.858700     1XA   0  0.00000  0.00000 DEWH H121   27
  41    19 1     0 0     0 0     0 0     0 0     0 0   -9.493100   -6.806700   11.870300     1XA   0  0.00000  0.00000 DEWH H122   28
  41    19 1     0 0     0 0     0 0     0 0     0 0   -9.462800   -7.930300   13.234800     1XA   0  0.00000  0.00000 DEWH H123   29
   36    [DEWJEU,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     5 1     6 1     7 1     0 0     0 0   -8.097200   -2.026200   16.525801     1XA   0  0.59950  0.59950 UNCH SI1     1
  25     1 1     3 1     4 1     0 0     0 0     0 0   -8.513200   -3.234900   15.335300     1XA   0 -0.55800 -0.55800 UNCH N1      2
   2     2 1     8 1    19 2     0 0     0 0     0 0   -7.574400   -3.906000   14.524500     1XA   0 -0.05000 -0.05000 UNCH C1      3
   2     2 1     9 1    20 2     0 0     0 0     0 0   -9.848700   -3.631500   15.098200     1XA   0 -0.05000 -0.05000 UNCH C2      4
   3     1 1    10 1    11 1    12 1     0 0     0 0   -6.255700   -1.753200   16.570801     1XA   0 -0.08050 -0.08050 UNCH C3      5
   3     1 1    13 1    14 1    15 1     0 0     0 0   -8.697300   -2.645500   18.179501     1XA   0 -0.08050 -0.08050 UNCH C4      6
   3     1 1    16 1    17 1    18 1     0 0     0 0   -8.970600   -0.449700   16.045799     1XA   0 -0.08050 -0.08050 UNCH C5      7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.532300   -3.640000   14.664700     1XA   0  0.15000  0.15000 UNCH H1      8
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.607800   -3.140900   15.700300     1XA   0  0.15000  0.15000 UNCH H2      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.723400   -2.672200   16.834499     1XA   0  0.00000  0.00000 UNCH H31    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.881100   -1.405300   15.603300     1XA   0  0.00000  0.00000 UNCH H32    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.998500   -0.995500   17.317600     1XA   0  0.00000  0.00000 UNCH H33    12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.783100   -2.780100   18.183599     1XA   0  0.00000  0.00000 UNCH H41    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.235500   -3.605900   18.428101     1XA   0  0.00000  0.00000 UNCH H42    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.444900   -1.935100   18.972700     1XA   0  0.00000  0.00000 UNCH H43    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.668800   -0.124900   15.045300     1XA   0  0.00000  0.00000 UNCH H51    16
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.056800   -0.580800   16.046400     1XA   0  0.00000  0.00000 UNCH H52    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.729900    0.354400   16.747900     1XA   0  0.00000  0.00000 UNCH H53    18
   2     3 2    21 1    22 1     0 0     0 0     0 0   -7.919300   -4.835900   13.611800     1XA   0 -0.05000 -0.05000 UNCH C2B    19
   2     4 2    21 1    23 1     0 0     0 0     0 0  -10.193600   -4.561400   14.185500     1XA   0 -0.05000 -0.05000 UNCH C1B    20
  25    19 1    20 1    24 1     0 0     0 0     0 0   -9.254800   -5.232500   13.374700     1XA   0 -0.55800 -0.55800 UNCH N1B    21
  41    19 1     0 0     0 0     0 0     0 0     0 0   -7.160200   -5.326500   13.009700     1XA   0  0.15000  0.15000 UNCH H2B    22
  41    20 1     0 0     0 0     0 0     0 0     0 0  -11.235700   -4.827400   14.045300     1XA   0  0.15000  0.15000 UNCH H1B    23
  60    21 1    25 1    26 1    27 1     0 0     0 0   -9.670800   -6.441200   12.184200     1XA   0  0.59950  0.59950 UNCH SI1B   24
   3    24 1    28 1    29 1    30 1     0 0     0 0  -11.512300   -6.714200   12.139200     1XA   0 -0.08050 -0.08050 UNCH C3B    25
   3    24 1    31 1    32 1    33 1     0 0     0 0   -9.070700   -5.821900   10.530500     1XA   0 -0.08050 -0.08050 UNCH C4B    26
   3    24 1    34 1    35 1    36 1     0 0     0 0   -8.797400   -8.017700   12.664200     1XA   0 -0.08050 -0.08050 UNCH C5B    27
  41    25 1     0 0     0 0     0 0     0 0     0 0  -12.044600   -5.795200   11.875500     1XA   0  0.00000  0.00000 UNCH H31B   28
  41    25 1     0 0     0 0     0 0     0 0     0 0  -11.886900   -7.062100   13.106700     1XA   0  0.00000  0.00000 UNCH H32B   29
  41    25 1     0 0     0 0     0 0     0 0     0 0  -11.769500   -7.471900   11.392400     1XA   0  0.00000  0.00000 UNCH H33B   30
  41    26 1     0 0     0 0     0 0     0 0     0 0   -7.984900   -5.687300   10.526400     1XA   0  0.00000  0.00000 UNCH H41B   31
  41    26 1     0 0     0 0     0 0     0 0     0 0   -9.532500   -4.861500   10.281900     1XA   0  0.00000  0.00000 UNCH H42B   32
  41    26 1     0 0     0 0     0 0     0 0     0 0   -9.323100   -6.532300    9.737300     1XA   0  0.00000  0.00000 UNCH H43B   33
  41    27 1     0 0     0 0     0 0     0 0     0 0   -9.099200   -8.342500   13.664700     1XA   0  0.00000  0.00000 UNCH H51B   34
  41    27 1     0 0     0 0     0 0     0 0     0 0   -7.711200   -7.886600   12.663600     1XA   0  0.00000  0.00000 UNCH H52B   35
  41    27 1     0 0     0 0     0 0     0 0     0 0   -9.038100   -8.821800   11.962100     1XA   0  0.00000  0.00000 UNCH H53B   36
   27    [DEXCIS,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     2 2     0 0     0 0     0 0     0 0     0 0   -7.801200   -7.590400   15.314300     1XA   0 -0.57000 -0.57000 UNCH O1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0   -8.266800   -6.925600   14.422000     1XA   0  0.57700  0.57700 UNCH C1      2
   3     2 1    15 1     6 1     4 1     0 0     0 0   -9.529500   -6.090200   14.118300     1XA   0  0.05300  0.05300 UNCH C2      3
   3     3 1    16 1     9 1     5 1     0 0     0 0   -8.611200   -5.424000   13.042000     1XA   0  0.33300  0.33300 UNCH C3      4
  25     2 1     4 1    17 1     0 0     0 0     0 0   -7.699500   -6.571400   13.233800     1XA   0 -0.65500 -0.65500 UNCH N1      5
   3     3 1    18 1     8 1     7 1     0 0     0 0  -10.080900   -5.271400   15.272700     1XA   0  0.28000  0.28000 UNCH C4      6
   3     6 1    21 1    20 1    19 1     0 0     0 0  -11.125400   -4.277300   14.783800     1XA   0  0.00000  0.00000 UNCH C5      7
  16     6 1    27 1     0 0     0 0     0 0     0 0  -10.732700   -6.158700   16.182199     1XA   0 -0.68000 -0.68000 UNCH O2      8
   2     4 1    14 1    10 2     0 0     0 0     0 0   -7.955300   -3.991100   13.268600     1XA   0 -0.10800 -0.10800 UNCH C6      9
   2     9 2    22 1    11 1     0 0     0 0     0 0   -8.282400   -2.904400   12.430400     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2    10 1    23 1    12 2     0 0     0 0     0 0   -7.726700   -1.633300   12.604500     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 2    24 1    13 1     0 0     0 0     0 0   -6.815700   -1.408100   13.629300     1XA   0 -0.15000 -0.15000 UNCH C9     12
   2    12 1    25 1    14 2     0 0     0 0     0 0   -6.461400   -2.452900   14.474500     1XA   0 -0.15000 -0.15000 UNCH C10    13
   2     9 1    13 2    26 1     0 0     0 0     0 0   -7.022000   -3.721100   14.292900     1XA   0 -0.15000 -0.15000 UNCH C11    14
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.316100   -6.712900   13.665300     1XA   0  0.00000  0.00000 UNCH H2     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.066500   -5.491100   12.043000     1XA   0  0.00000  0.00000 UNCH H3     16
  43     5 1     0 0     0 0     0 0     0 0     0 0   -6.688400   -6.556200   13.213700     1XA   0  0.37000  0.37000 UNCH H1     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.286100   -4.754000   15.819000     1XA   0  0.00000  0.00000 UNCH H4     18
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.706700   -3.548700   14.085900     1XA   0  0.00000  0.00000 UNCH H15    19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.951300   -4.793500   14.281200     1XA   0  0.00000  0.00000 UNCH H25    20
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.561800   -3.734200   15.629100     1XA   0  0.00000  0.00000 UNCH H35    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.992000   -3.053300   11.617400     1XA   0  0.15000  0.15000 UNCH H7     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.005900   -0.822200   11.936700     1XA   0  0.15000  0.15000 UNCH H8     23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.380300   -0.422000   13.767200     1XA   0  0.15000  0.15000 UNCH H9     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.746800   -2.285700   15.276700     1XA   0  0.15000  0.15000 UNCH H10    25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.720700   -4.516200   14.974200     1XA   0  0.15000  0.15000 UNCH H11    26
  42     8 1     0 0     0 0     0 0     0 0     0 0  -10.917700   -5.663000   16.998800     1XA   0  0.40000  0.40000 UNCH H5     27
   24    [DEXGIW,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1    10 1    16 1     0 0     0 0     0 0   -8.219600   -6.174300   15.791600     1XA   0 -0.49400 -0.49400 DEXC N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -8.604900   -7.491700   15.775000     1XA   0  0.56900  0.56900 DEXC C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -8.452000   -8.216400   16.756100     1XA   0 -0.57000 -0.57000 DEXC O2      3
   3     2 1     5 1    17 1    18 1     0 0     0 0   -9.329000   -7.978200   14.534200     1XA   0  0.06100  0.06100 DEXC C3      4
   3     4 1     6 1    19 1    20 1     0 0     0 0   -8.793600   -7.329700   13.272200     1XA   0  0.25560  0.25560 DEXC C4      5
  25     5 1     7 1    10 1     0 0     0 0     0 0   -8.629800   -5.903400   13.462100     1XA   0  0.04760  0.04760 DEXC N5      6
   2     6 1     8 2    21 1     0 0     0 0     0 0   -8.664900   -4.927900   12.513500     1XA   0 -0.30160 -0.30160 DEXC C6      7
   2     7 2     9 1    22 1     0 0     0 0     0 0   -8.332700   -3.741100   13.136300     1XA   0 -0.15000 -0.15000 DEXC C7      8
   2     8 1    10 2    11 1     0 0     0 0     0 0   -8.084900   -4.011900   14.523300     1XA   0 -0.08600 -0.08600 DEXC C8      9
   2     1 1     6 1     9 2     0 0     0 0     0 0   -8.308200   -5.370700   14.678100     1XA   0 -0.08760 -0.08760 DEXC C9     10
   2     9 1    12 2    13 1     0 0     0 0     0 0   -7.687300   -3.113000   15.607400     1XA   0  0.71600  0.71600 DEXC C10    11
  15    11 2     0 0     0 0     0 0     0 0     0 0   -7.468400   -3.523200   16.744801     1XA   0 -0.57000 -0.57000 DEXC O10    12
  25    11 1    14 1    23 1     0 0     0 0     0 0   -7.572800   -1.791000   15.251900     1XA   0 -0.49000 -0.49000 DEXC N11    13
   2    13 1    15 2    24 1     0 0     0 0     0 0   -7.266200   -0.797700   16.134501     1XA   0  0.57000  0.57000 DEXC C12    14
  15    14 2     0 0     0 0     0 0     0 0     0 0   -7.240400    0.383100   15.809200     1XA   0 -0.57000 -0.57000 DEXC O13    15
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.857400   -5.788300   16.661501     1XA   0  0.37000  0.37000 DEXC H1     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.227200   -9.066100   14.462600     1XA   0  0.00000  0.00000 DEXC H31    17
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.392200   -7.743500   14.665500     1XA   0  0.00000  0.00000 DEXC H32    18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.471700   -7.493500   12.428700     1XA   0  0.00000  0.00000 DEXC H41    19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.803900   -7.724500   13.015400     1XA   0  0.00000  0.00000 DEXC H42    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.901600   -5.146100   11.479600     1XA   0  0.15000  0.15000 DEXC H6     21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.265700   -2.789700   12.624700     1XA   0  0.15000  0.15000 DEXC H7     22
  43    13 1     0 0     0 0     0 0     0 0     0 0   -7.786500   -1.483600   14.317900     1XA   0  0.37000  0.37000 DEXC H11    23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.050600   -1.140600   17.159700     1XA   0  0.06000  0.06000 DEXC H12    24
   20    [DEZDUH,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  56     7 1     0 0     0 0     0 0     0 0     0 0   -8.794300   -2.394000   15.602300     1XA   0 -0.29800 -0.29800 DEXG F1      1
  56     8 1     0 0     0 0     0 0     0 0     0 0   -8.810600   -3.383900   12.484600     1XA   0 -0.29800 -0.29800 DEXG F2      2
  56     9 1     0 0     0 0     0 0     0 0     0 0   -6.460200   -4.950000   13.035900     1XA   0 -0.34000 -0.34000 DEXG F3      3
  56     9 1     0 0     0 0     0 0     0 0     0 0   -6.388500   -2.984900   14.011900     1XA   0 -0.34000 -0.34000 DEXG F4      4
  56    14 1     0 0     0 0     0 0     0 0     0 0  -11.207900   -2.663000   14.033700     1XA   0 -0.34000 -0.34000 DEXG F5      5
  56    14 1     0 0     0 0     0 0     0 0     0 0  -11.332500   -3.700800   15.964100     1XA   0 -0.34000 -0.34000 DEXG F6      6
   3     1 1     8 1    11 1    14 1     0 0     0 0   -9.198900   -3.508800   14.970000     1XA   0  0.29800  0.29800 DEXG C1      7
   3     2 1     7 1     9 1    12 1     0 0     0 0   -8.517200   -3.970500   13.657600     1XA   0  0.29800  0.29800 DEXG C2      8
   3     3 1     4 1     8 1    10 1     0 0     0 0   -7.046800   -4.157000   13.956200     1XA   0  0.68000  0.68000 DEXG C3      9
   3     9 1    11 1    15 1    16 1     0 0     0 0   -7.126700   -4.838700   15.307200     1XA   0  0.00000  0.00000 DEXG C4     10
   3     7 1    10 1    12 1    17 1     0 0     0 0   -8.643000   -4.895100   15.443800     1XA   0  0.00000  0.00000 DEXG C5     11
   3     8 1    11 1    13 1    18 1     0 0     0 0   -9.250600   -5.299400   14.046900     1XA   0  0.00000  0.00000 DEXG C6     12
   3    12 1    14 1    19 1    20 1     0 0     0 0  -10.743300   -4.995900   14.069100     1XA   0  0.00000  0.00000 DEXG C7     13
   3     5 1     6 1     7 1    13 1     0 0     0 0  -10.691300   -3.657600   14.778000     1XA   0  0.68000  0.68000 DEXG C8     14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.687300   -5.840200   15.296000     1XA   0  0.00000  0.00000 DEXG H4     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.673800   -4.241400   16.103600     1XA   0  0.00000  0.00000 DEXG H4_    16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.068900   -5.346900   16.340799     1XA   0  0.00000  0.00000 DEXG H5     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.915200   -6.231400   13.589700     1XA   0  0.00000  0.00000 DEXG H6     18
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.297400   -5.748100   14.637700     1XA   0  0.00000  0.00000 DEXG H7     19
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.152100   -4.916800   13.057700     1XA   0  0.00000  0.00000 DEXG H7_    20
   28    [DEZNIF,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    15 1     5 1     3 2     2 2     0 0     0 0   -9.061800   -6.034100   11.944500     1XA   0  1.17180  1.17180 DEZN S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.804900   -5.655100   11.325900     1XA   0 -0.65000 -0.65000 DEZN O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.336800   -5.629400   11.381300     1XA   0 -0.65000 -0.65000 DEZN O2      3
  25    13 1     5 2     0 0     0 0     0 0     0 0   -8.970900   -6.187700   14.568400     1XA   0 -0.62100 -0.62100 DEZN N1      4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -9.016300   -5.286800   13.624100     1XA   0  0.41200  0.41200 DEZN C2      5
   3     5 1    27 1    14 1     7 1     0 0     0 0   -9.020200   -3.767100   13.832100     1XA   0  0.19920  0.19920 DEZN C3      6
   2     6 1    16 1     8 2     0 0     0 0     0 0  -10.390800   -3.299400   14.248300     1XA   0 -0.28820 -0.28820 DEZN C4      7
   2     7 2    17 1     9 1     0 0     0 0     0 0  -10.762000   -2.549800   15.296100     1XA   0 -0.15000 -0.15000 DEZN C5      8
   2     8 1    18 1    10 2     0 0     0 0     0 0   -9.934000   -1.970200   16.323500     1XA   0 -0.15000 -0.15000 DEZN C6      9
   2     9 2    19 1    11 1     0 0     0 0     0 0   -8.735500   -2.409800   16.733200     1XA   0 -0.28820 -0.28820 DEZN C7     10
   3    10 1    28 1    14 1    12 1     0 0     0 0   -7.946000   -3.552600   16.144400     1XA   0  0.27640  0.27640 DEZN C8     11
   2    11 1    20 1    13 2     0 0     0 0     0 0   -8.508800   -4.866800   16.600800     1XA   0 -0.28820 -0.28820 DEZN C9     12
   2     4 1    12 2    21 1     0 0     0 0     0 0   -8.944700   -5.921500   15.903100     1XA   0  0.02100  0.02100 DEZN C10    13
   3     6 1    11 1    23 1    22 1     0 0     0 0   -7.787900   -3.372700   14.637700     1XA   0  0.00000  0.00000 DEZN C11    14
   3     1 1    26 1    25 1    24 1     0 0     0 0   -9.074700   -7.787000   12.205200     1XA   0  0.10520  0.10520 DEZN C12    15
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.192300   -3.615900   13.577200     1XA   0  0.15000  0.15000 DEZN H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.822200   -2.313600   15.396200     1XA   0  0.15000  0.15000 DEZN H5     17
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.378800   -1.124400   16.846901     1XA   0  0.15000  0.15000 DEZN H6     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.258200   -1.885700   17.559799     1XA   0  0.15000  0.15000 DEZN H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.578800   -4.957500   17.685801     1XA   0  0.15000  0.15000 DEZN H9     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.308900   -6.762500   16.496901     1XA   0  0.15000  0.15000 DEZN H10    21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.926700   -3.966200   14.299100     1XA   0  0.00000  0.00000 DEZN H111   22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.528800   -2.328100   14.414300     1XA   0  0.00000  0.00000 DEZN H112   23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.963900   -8.058200   12.776900     1XA   0  0.00000  0.00000 DEZN H121   24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.106200   -8.270700   11.226300     1XA   0  0.00000  0.00000 DEZN H122   25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.162800   -8.079200   12.728900     1XA   0  0.00000  0.00000 DEZN H123   26
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.865700   -3.348500   12.827100     1XA   0  0.00000  0.00000 DEZN H1     27
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.935900   -3.477600   16.571400     1XA   0  0.00000  0.00000 DEZN H2     28
   18    [DEZXEL,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     7 1    10 1     0 0     0 0     0 0   -7.788800   -3.565000   14.134500     1XA   0 -0.27800 -0.27800 DEZW N1      1
   2     1 1     3 2    12 1     0 0     0 0     0 0   -7.212200   -4.753400   14.556500     1XA   0  0.24900  0.24900 DEZW C2      2
   2     2 2     4 1    14 1     0 0     0 0     0 0   -7.794600   -5.888500   14.974900     1XA   0 -0.15000 -0.15000 DEZW C3      3
   2     3 1     5 2    15 1     0 0     0 0     0 0   -9.178100   -6.233500   15.118500     1XA   0 -0.15000 -0.15000 DEZW C4      4
   2     4 2     6 1    16 1     0 0     0 0     0 0  -10.230300   -5.460100   14.853000     1XA   0 -0.15000 -0.15000 DEZW C5      5
   2     5 1     7 2    13 1     0 0     0 0     0 0  -10.215700   -4.106900   14.363400     1XA   0  0.14000  0.14000 DEZW C6      6
   2     1 1     6 2     8 1     0 0     0 0     0 0   -9.153400   -3.334400   14.069600     1XA   0 -0.02920 -0.02920 DEZW C7      7
   3     7 1     9 1    17 1    18 1     0 0     0 0   -9.307500   -1.931400   13.564200     1XA   0  0.41820  0.41820 DEZW C8      8
  16     8 1    10 1     0 0     0 0     0 0     0 0   -7.987600   -1.441400   13.369100     1XA   0 -0.43000 -0.43000 DEZW O9      9
   2     1 1     9 1    11 2     0 0     0 0     0 0   -7.099400   -2.424800   13.712800     1XA   0  0.78000  0.78000 DEZW C10    10
  15    10 2     0 0     0 0     0 0     0 0     0 0   -5.899300   -2.220400   13.622600     1XA   0 -0.57000 -0.57000 DEZW O11    11
  57     2 1     0 0     0 0     0 0     0 0     0 0   -5.462800   -4.822600   14.557800     1XA   0 -0.14000 -0.14000 DEZW CL12   12
  57     6 1     0 0     0 0     0 0     0 0     0 0  -11.832900   -3.451700   14.148300     1XA   0 -0.14000 -0.14000 DEZW CL13   13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.140800   -6.714000   15.264700     1XA   0  0.15000  0.15000 DEZW H1     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.365600   -7.242600   15.486000     1XA   0  0.15000  0.15000 DEZW H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.214000   -5.897600   15.024600     1XA   0  0.15000  0.15000 DEZW H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.828800   -1.891700   12.602500     1XA   0  0.00000  0.00000 DEZW H4     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.805900   -1.281300   14.290300     1XA   0  0.00000  0.00000 DEZW H5     18
   28    [DHOADS01,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    11 1    12 2    18 1     0 0     0 0     0 0   -5.959500   -4.405400   16.894699     1XA   0  0.47000  0.47000 DHOA C1      1
   2     3 2    12 1    15 1     0 0     0 0     0 0   -7.711600   -4.360900   15.539800     1XA   0  0.10540  0.10540 DHOA C2      2
   2     2 2     4 1    14 1     0 0     0 0     0 0   -7.544700   -3.013200   15.265600     1XA   0  0.22720  0.22720 DHOA C3      3
   2     3 1    11 2    13 1     0 0     0 0     0 0   -6.461700   -2.373000   15.890900     1XA   0  0.41000  0.41000 DHOA C4      4
   2    14 2    15 1    21 1     0 0     0 0     0 0   -9.268300   -3.622300   14.159000     1XA   0  0.03650  0.03650 DHOA C5      5
   3     7 1    15 1    16 1    22 1     0 0     0 0   -9.376100   -6.070300   14.793600     1XA   0  0.67380  0.67380 DHOA C6      6
   2     6 1     8 2    23 1     0 0     0 0     0 0  -10.337100   -6.312000   15.903300     1XA   0 -0.28820 -0.28820 DHOA C7      7
   2     7 2     9 1    24 1     0 0     0 0     0 0  -11.503300   -6.736100   15.418900     1XA   0 -0.28820 -0.28820 DHOA C8      8
   3     8 1    10 1    16 1    25 1     0 0     0 0  -11.432100   -6.821100   13.937000     1XA   0  0.41820  0.41820 DHOA C9      9
   3     9 1    17 1    26 1    27 1     0 0     0 0  -12.524600   -6.029000   13.212800     1XA   0  0.28000  0.28000 DHOA C10    10
  25     1 1     4 2     0 0     0 0     0 0     0 0   -5.678400   -3.095000   16.724600     1XA   0 -0.62000 -0.62000 DHOA N1     11
  25     1 2     2 1     0 0     0 0     0 0     0 0   -6.958500   -5.127600   16.346001     1XA   0 -0.56700 -0.56700 DHOA N2     12
  25     4 1    19 1    20 1     0 0     0 0     0 0   -6.167000   -1.027700   15.712500     1XA   0 -0.90000 -0.90000 DHOA N3     13
  25     3 1     5 2     0 0     0 0     0 0     0 0   -8.529700   -2.560700   14.411000     1XA   0 -0.56530 -0.56530 DHOA N4     14
  25     2 1     5 1     6 1     0 0     0 0     0 0   -8.813400   -4.733200   14.818000     1XA   0  0.04760  0.04760 DHOA N5     15
  16     6 1     9 1     0 0     0 0     0 0     0 0  -10.145600   -6.251000   13.580500     1XA   0 -0.56000 -0.56000 DHOA O1     16
  16    10 1    28 1     0 0     0 0     0 0     0 0  -12.369700   -6.159100   11.799000     1XA   0 -0.68000 -0.68000 DHOA O2     17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -5.294400   -4.945600   17.562901     1XA   0  0.15000  0.15000 DHOA H1     18
  43    13 1     0 0     0 0     0 0     0 0     0 0   -5.625700   -0.648200   16.477400     1XA   0  0.40000  0.40000 DHOA H2     19
  43    13 1     0 0     0 0     0 0     0 0     0 0   -6.951100   -0.484300   15.369100     1XA   0  0.40000  0.40000 DHOA H3     20
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.135900   -3.641400   13.511600     1XA   0  0.15000  0.15000 DHOA H4     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.555500   -6.795500   14.792000     1XA   0  0.00000  0.00000 DHOA H5     22
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.095900   -6.184400   16.948900     1XA   0  0.15000  0.15000 DHOA H6     23
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.366200   -7.011300   16.008499     1XA   0  0.15000  0.15000 DHOA H7     24
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.429800   -7.863800   13.600400     1XA   0  0.00000  0.00000 DHOA H8     25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.466100   -4.961200   13.449500     1XA   0  0.00000  0.00000 DHOA H9     26
  41    10 1     0 0     0 0     0 0     0 0     0 0  -13.521400   -6.393000   13.480100     1XA   0  0.00000  0.00000 DHOA H10    27
  42    17 1     0 0     0 0     0 0     0 0     0 0  -11.429000   -5.977500   11.610400     1XA   0  0.40000  0.40000 DHOA H11    28
   32    [DICKIJ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    13 1     2 1     0 0     0 0     0 0     0 0  -12.570900   -5.675200   14.046400     1XA   0 -0.08000 -0.08000 DICK S1      1
   2     1 1    20 1     3 2     0 0     0 0     0 0  -11.937500   -7.153000   14.585600     1XA   0 -0.11000 -0.11000 DICK C2      2
   2     2 2    21 1    12 1     0 0     0 0     0 0  -10.570900   -7.197100   14.465200     1XA   0 -0.15000 -0.15000 DICK C3      3
   2    14 1    12 1     5 2     0 0     0 0     0 0   -8.646500   -5.651500   13.640100     1XA   0 -0.14350 -0.14350 DICK C4      4
   2     4 2    22 1    11 1     0 0     0 0     0 0   -8.355000   -4.389500   13.077700     1XA   0 -0.15000 -0.15000 DICK C5      5
   2    23 1    11 1     7 2     0 0     0 0     0 0   -9.034900   -2.211100   12.227100     1XA   0 -0.15000 -0.15000 DICK C6      6
   2     6 2    24 1     8 1     0 0     0 0     0 0  -10.035400   -1.281200   11.939500     1XA   0 -0.15000 -0.15000 DICK C7      7
   2     7 1    25 1     9 2     0 0     0 0     0 0  -11.366600   -1.585100   12.204700     1XA   0 -0.15000 -0.15000 DICK C8      8
   2     8 2    26 1    10 1     0 0     0 0     0 0  -11.703100   -2.820900   12.757800     1XA   0 -0.15000 -0.15000 DICK C9      9
   2     9 1    13 1    11 2     0 0     0 0     0 0  -10.701300   -3.772900   13.054300     1XA   0  0.00000  0.00000 DICK C10    10
   2     5 1     6 1    10 2     0 0     0 0     0 0   -9.351800   -3.460300   12.785300     1XA   0  0.00000  0.00000 DICK C11    11
   2     3 1     4 1    13 2     0 0     0 0     0 0  -10.005100   -5.991000   13.909800     1XA   0  0.00000  0.00000 DICK C12    12
   2     1 1    10 1    12 2     0 0     0 0     0 0  -11.008200   -5.052200   13.620100     1XA   0  0.04000  0.04000 DICK C13    13
   3     4 1    28 1    27 1    15 1     0 0     0 0   -7.488000   -6.566700   13.961900     1XA   0  0.65750  0.65750 DICK C14    14
  25    14 1    19 1    16 1     0 0     0 0     0 0   -6.741300   -6.011300   15.098000     1XA   0 -0.76400 -0.76400 DICK N15    15
   2    15 1    29 1    17 2     0 0     0 0     0 0   -7.293800   -5.605900   16.254101     1XA   0  0.65000  0.65000 DICK C16    16
  25    16 2    30 1    18 1     0 0     0 0     0 0   -6.296500   -5.175500   17.032801     1XA   0 -0.70000 -0.70000 DICK N17    17
   2    17 1    31 1    19 2     0 0     0 0     0 0   -5.089600   -5.300600   16.388599     1XA   0  0.20000  0.20000 DICK C18    18
   2    15 1    18 2    32 1     0 0     0 0     0 0   -5.364200   -5.835100   15.161400     1XA   0  0.20000  0.20000 DICK C19    19
  41     2 1     0 0     0 0     0 0     0 0     0 0  -12.597600   -7.924200   14.961600     1XA   0  0.15000  0.15000 DICK H2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.007500   -8.074900   14.756200     1XA   0  0.15000  0.15000 DICK H3     21
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.316900   -4.130800   12.866300     1XA   0  0.15000  0.15000 DICK H5     22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.003600   -1.945600   12.003400     1XA   0  0.15000  0.15000 DICK H6     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.776500   -0.318900   11.503400     1XA   0  0.15000  0.15000 DICK H7     24
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.146400   -0.861800   11.976700     1XA   0  0.15000  0.15000 DICK H8     25
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.753800   -3.028100   12.947400     1XA   0  0.15000  0.15000 DICK H9     26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.813700   -7.573700   14.237400     1XA   0  0.00000  0.00000 DICK H141   27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.827400   -6.656000   13.092000     1XA   0  0.00000  0.00000 DICK H142   28
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.346400   -5.618600   16.515100     1XA   0  0.15000  0.15000 DICK H16    29
  43    17 1     0 0     0 0     0 0     0 0     0 0   -6.429900   -4.800600   17.969601     1XA   0  0.45000  0.45000 DICK H17    30
  41    18 1     0 0     0 0     0 0     0 0     0 0   -4.192300   -4.990900   16.895000     1XA   0  0.15000  0.15000 DICK H18    31
  41    19 1     0 0     0 0     0 0     0 0     0 0   -4.755700   -6.113100   14.317400     1XA   0  0.15000  0.15000 DICK H19    32
   18    [DICPUA,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     9 2     3 1     2 1     0 0     0 0     0 0   -9.530800   -4.587600   15.560400     1XA   0 -0.13600 -0.13600 DICP C1      1
   2     1 1    13 1    10 2     0 0     0 0     0 0   -8.977400   -4.548800   16.858601     1XA   0  0.13880  0.13880 DICP C2      2
   2     1 1     8 1     4 2     0 0     0 0     0 0   -8.918500   -4.337100   14.267700     1XA   0  0.05400  0.05400 DICP C3      3
   2     3 2    14 1     5 1     0 0     0 0     0 0   -9.648500   -3.801600   13.197700     1XA   0 -0.15000 -0.15000 DICP C4      4
   2     4 1    15 1     6 2     0 0     0 0     0 0   -9.032500   -3.555900   11.967100     1XA   0 -0.15000 -0.15000 DICP C5      5
   2     5 2    16 1     7 1     0 0     0 0     0 0   -7.680500   -3.838700   11.792000     1XA   0 -0.15000 -0.15000 DICP C6      6
   2     6 1    17 1     8 2     0 0     0 0     0 0   -6.941800   -4.367600   12.846800     1XA   0 -0.15000 -0.15000 DICP C7      7
   2     3 1     7 2    18 1     0 0     0 0     0 0   -7.555700   -4.614100   14.078000     1XA   0 -0.15000 -0.15000 DICP C8      8
  31     1 2    12 1    11 1     0 0     0 0     0 0  -10.818000   -4.937300   15.727400     1XA   0  0.95300  0.95300 DICP N1      9
  25     2 2    11 1     0 0     0 0     0 0     0 0   -9.861500   -4.854200   17.806299     1XA   0 -0.40970 -0.40970 DICP N2     10
  16     9 1    10 1     0 0     0 0     0 0     0 0  -11.055500   -5.111900   17.136200     1XA   0 -0.11710 -0.11710 DICP O1     11
  18     9 1     0 0     0 0     0 0     0 0     0 0  -11.800000   -5.144500   14.976500     1XA   0 -0.63300 -0.63300 DICP O2     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.966800   -4.305500   17.158501     1XA   0  0.15000  0.15000 DICP H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.705600   -3.560000   13.295200     1XA   0  0.15000  0.15000 DICP H4     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.612400   -3.143200   11.144800     1XA   0  0.15000  0.15000 DICP H5     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.204300   -3.648500   10.833400     1XA   0  0.15000  0.15000 DICP H6     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.886600   -4.592000   12.710400     1XA   0  0.15000  0.15000 DICP H7     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.950400   -5.037800   14.876300     1XA   0  0.15000  0.15000 DICP H8     18
   18    [DICRAI,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     9 2     3 1     2 1     0 0     0 0     0 0   -9.826300   -4.827300   13.796900     1XA   0  0.23480  0.23480 DICR C1      1
   2     1 1    13 1    10 2     0 0     0 0     0 0   -9.302500   -5.347100   12.592300     1XA   0 -0.23200 -0.23200 DICR C2      2
   2     1 1     8 1     4 2     0 0     0 0     0 0   -9.170600   -3.948400   14.772200     1XA   0  0.05400  0.05400 DICR C3      3
   2     3 2    14 1     5 1     0 0     0 0     0 0   -7.851800   -3.506600   14.581500     1XA   0 -0.15000 -0.15000 DICR C4      4
   2     4 1    15 1     6 2     0 0     0 0     0 0   -7.235500   -2.668900   15.517200     1XA   0 -0.15000 -0.15000 DICR C5      5
   2     5 2    16 1     7 1     0 0     0 0     0 0   -7.927500   -2.261600   16.654800     1XA   0 -0.15000 -0.15000 DICR C6      6
   2     6 1    17 1     8 2     0 0     0 0     0 0   -9.235800   -2.690200   16.859800     1XA   0 -0.15000 -0.15000 DICR C7      7
   2     3 1     7 2    18 1     0 0     0 0     0 0   -9.852600   -3.527200   15.925600     1XA   0 -0.15000 -0.15000 DICR C8      8
  25     1 2    11 1     0 0     0 0     0 0     0 0  -11.086700   -5.254900   13.970300     1XA   0 -0.40970 -0.40970 DICR N1      9
  31     2 2    12 1    11 1     0 0     0 0     0 0  -10.252900   -6.093300   12.035300     1XA   0  0.95300  0.95300 DICR N2     10
  16     9 1    10 1     0 0     0 0     0 0     0 0  -11.399600   -6.057900   12.882200     1XA   0 -0.11710 -0.11710 DICR O1     11
  18    10 1     0 0     0 0     0 0     0 0     0 0  -10.331800   -6.771500   10.988500     1XA   0 -0.63300 -0.63300 DICR O2     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.337100   -5.219300   12.135200     1XA   0  0.15000  0.15000 DICR H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.276600   -3.800700   13.708100     1XA   0  0.15000  0.15000 DICR H4     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.213400   -2.334200   15.356800     1XA   0  0.15000  0.15000 DICR H5     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.447900   -1.610600   17.381500     1XA   0  0.15000  0.15000 DICR H6     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.780200   -2.374800   17.746599     1XA   0  0.15000  0.15000 DICR H7     17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.876800   -3.846600   16.112101     1XA   0  0.15000  0.15000 DICR H8     18
   22    [DICYIX,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     3 1     4 1     5 1     0 0     0 0   -8.861500   -4.924400   14.352900     1XA   0  0.58850  0.58850 UNCH SI1     1
  26     1 1     6 1     7 1     0 0     0 0     0 0   -9.413600   -3.296800   14.666200     1XA   0 -0.88700 -0.88700 UNCH N1      2
   3     1 1     8 1     9 1    10 1     0 0     0 0  -10.303500   -5.977600   13.794700     1XA   0 -0.08050 -0.08050 UNCH C1      3
   3     1 1    11 1    12 1    13 1     0 0     0 0   -7.556600   -4.870600   13.015100     1XA   0 -0.08050 -0.08050 UNCH C2      4
   3     1 1    14 1    15 1    16 1     0 0     0 0   -8.140000   -5.652400   15.918000     1XA   0 -0.08050 -0.08050 UNCH C3      5
   3     2 1    17 1    18 1    19 1     0 0     0 0   -8.533700   -2.321000   15.330200     1XA   0  0.27000  0.27000 UNCH C4      6
   3     2 1    20 1    21 1    22 1     0 0     0 0  -10.224000   -2.575000   13.671400     1XA   0  0.27000  0.27000 UNCH C5      7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -9.990400   -7.017600   13.661000     1XA   0  0.00000  0.00000 UNCH H11     8
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.705900   -5.623400   12.841000     1XA   0  0.00000  0.00000 UNCH H12     9
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.109600   -5.959200   14.534400     1XA   0  0.00000  0.00000 UNCH H13    10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.188500   -5.877000   12.794100     1XA   0  0.00000  0.00000 UNCH H21    11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.703900   -4.258800   13.324600     1XA   0  0.00000  0.00000 UNCH H22    12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.961300   -4.447800   12.090600     1XA   0  0.00000  0.00000 UNCH H23    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.852600   -6.696300   15.759000     1XA   0  0.00000  0.00000 UNCH H31    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.868200   -5.622300   16.734200     1XA   0  0.00000  0.00000 UNCH H32    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.248100   -5.103700   16.234600     1XA   0  0.00000  0.00000 UNCH H33    16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.055600   -2.750000   16.218300     1XA   0  0.00000  0.00000 UNCH H41    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.100800   -1.453100   15.687500     1XA   0  0.00000  0.00000 UNCH H42    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.746400   -1.965600   14.654900     1XA   0  0.00000  0.00000 UNCH H43    19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.040300   -3.198600   13.289100     1XA   0  0.00000  0.00000 UNCH H51    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.615900   -2.246600   12.820200     1XA   0  0.00000  0.00000 UNCH H52    21
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.704400   -1.694100   14.113600     1XA   0  0.00000  0.00000 UNCH H53    22
   26    [DICYOD,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     9 1     0 0     0 0     0 0     0 0     0 0   -5.301000   -4.432900   12.081200     1XA   0 -0.20900 -0.20900 UNCH CL1     1
  57    10 1     0 0     0 0     0 0     0 0     0 0   -7.439100   -6.915400   14.954400     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    10 1     0 0     0 0     0 0     0 0     0 0   -4.679100   -6.033500   15.022200     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  57    12 1     0 0     0 0     0 0     0 0     0 0   -8.905700   -3.977700   16.742599     1XA   0 -0.20900 -0.20900 UNCH CL4     4
  15     9 2     0 0     0 0     0 0     0 0     0 0   -6.646200   -6.697400   12.150800     1XA   0 -0.57000 -0.57000 UNCH O1      5
  15    11 2     0 0     0 0     0 0     0 0     0 0   -6.146400   -3.538900   15.491800     1XA   0 -0.57000 -0.57000 UNCH O2      6
  25    11 1    12 2     0 0     0 0     0 0     0 0   -8.015600   -3.931100   14.244800     1XA   0 -0.66100 -0.66100 UNCH N1      7
  25    12 1    13 1    15 1     0 0     0 0     0 0  -10.263300   -3.326800   14.546600     1XA   0 -0.78820 -0.78820 UNCH N2      8
   2     1 1     5 2    10 1     0 0     0 0     0 0   -6.189700   -5.763600   12.810600     1XA   0  0.71800  0.71800 UNCH C1      9
   3     2 1     3 1     9 1    11 1     0 0     0 0   -6.295200   -5.669300   14.327500     1XA   0  0.70200  0.70200 UNCH C2     10
   2     6 2     7 1    10 1     0 0     0 0     0 0   -6.800900   -4.298300   14.781600     1XA   0  0.72000  0.72000 UNCH C3     11
   2     4 1     7 2     8 1     0 0     0 0     0 0   -9.027000   -3.724000   15.035700     1XA   0  0.70900  0.70900 UNCH C4     12
   3     8 1    14 1    17 1    18 1     0 0     0 0  -11.440500   -3.063200   15.377600     1XA   0  0.36910  0.36910 UNCH C5     13
   3    13 1    19 1    20 1    21 1     0 0     0 0  -12.235200   -4.340500   15.602900     1XA   0  0.00000  0.00000 UNCH C6     14
   3     8 1    16 1    22 1    23 1     0 0     0 0  -10.449000   -3.104700   13.107700     1XA   0  0.36910  0.36910 UNCH C7     15
   3    15 1    24 1    25 1    26 1     0 0     0 0  -10.014700   -1.699300   12.721600     1XA   0  0.00000  0.00000 UNCH C8     16
  41    13 1     0 0     0 0     0 0     0 0     0 0  -12.089600   -2.326100   14.888200     1XA   0  0.00000  0.00000 UNCH H51    17
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.165300   -2.607400   16.334600     1XA   0  0.00000  0.00000 UNCH H52    18
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.639500   -5.101700   16.115700     1XA   0  0.00000  0.00000 UNCH H61    19
  41    14 1     0 0     0 0     0 0     0 0     0 0  -13.119700   -4.133100   16.213100     1XA   0  0.00000  0.00000 UNCH H62    20
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.571100   -4.767300   14.652000     1XA   0  0.00000  0.00000 UNCH H63    21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.888200   -3.844800   12.524600     1XA   0  0.00000  0.00000 UNCH H71    22
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.501100   -3.246400   12.831900     1XA   0  0.00000  0.00000 UNCH H72    23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.955000   -1.534300   12.940900     1XA   0  0.00000  0.00000 UNCH H81    24
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.169200   -1.535800   11.650600     1XA   0  0.00000  0.00000 UNCH H82    25
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.589900   -0.944700   13.268200     1XA   0  0.00000  0.00000 UNCH H83    26
   24    [DIDYOE,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     6 1     9 1     0 0     0 0     0 0     0 0   -6.894400   -4.099600   12.922900     1XA   0 -0.21700 -0.21700 DICY O1      1
  16    10 1    14 1     0 0     0 0     0 0     0 0   -9.247200   -2.533100   15.284200     1XA   0 -0.68000 -0.68000 DICY O2      2
  16    11 1    15 1     0 0     0 0     0 0     0 0  -10.541700   -3.601200   13.227300     1XA   0 -0.68000 -0.68000 DICY O3      3
  15    12 2     0 0     0 0     0 0     0 0     0 0   -9.786700   -6.014000   15.823000     1XA   0 -0.57000 -0.57000 DICY O4      4
  16    12 1    13 1     0 0     0 0     0 0     0 0  -11.652300   -5.548300   14.564500     1XA   0 -0.43000 -0.43000 DICY O5      5
  25     1 1     7 2     0 0     0 0     0 0     0 0   -5.674100   -4.354700   13.592700     1XA   0 -0.51300 -0.51300 DICY N2      6
   2     6 2     8 1    16 1     0 0     0 0     0 0   -5.445500   -3.335000   14.347300     1XA   0  0.32900  0.32900 DICY C3      7
   3     7 1     9 1    17 1    18 1     0 0     0 0   -6.456100   -2.257500   14.288300     1XA   0  0.06100  0.06100 DICY C4      8
   3     1 1     8 1    10 1    19 1     0 0     0 0   -7.566800   -3.038500   13.619100     1XA   0  0.28000  0.28000 DICY C5      9
   3     2 1     9 1    11 1    20 1     0 0     0 0   -8.584000   -3.624300   14.616100     1XA   0  0.28000  0.28000 DICY C6     10
   3     3 1    10 1    12 1    21 1     0 0     0 0   -9.633600   -4.490700   13.899600     1XA   0  0.34100  0.34100 DICY C7     11
   2     4 2     5 1    11 1     0 0     0 0     0 0  -10.330300   -5.423200   14.900700     1XA   0  0.65900  0.65900 DICY C8     12
   3     5 1    22 1    23 1    24 1     0 0     0 0  -12.388000   -6.411300   15.433900     1XA   0  0.28000  0.28000 DICY C9     13
  42     2 1     0 0     0 0     0 0     0 0     0 0   -9.959500   -2.250100   14.672400     1XA   0  0.40000  0.40000 DICY H2     14
  42     3 1     0 0     0 0     0 0     0 0     0 0  -11.306600   -4.153200   12.969600     1XA   0  0.40000  0.40000 DICY H3     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -4.546000   -3.231400   14.969700     1XA   0  0.06000  0.06000 DICY H31    16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.695500   -1.864300   15.277600     1XA   0  0.00000  0.00000 DICY H41    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.064000   -1.455800   13.655800     1XA   0  0.00000  0.00000 DICY H42    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.078800   -2.398300   12.891500     1XA   0  0.00000  0.00000 DICY H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.054600   -4.212000   15.374500     1XA   0  0.00000  0.00000 DICY H6     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.180300   -5.142500   13.145200     1XA   0  0.00000  0.00000 DICY H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.428300   -6.423400   15.097300     1XA   0  0.00000  0.00000 DICY H91    22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -12.361000   -6.035400   16.461500     1XA   0  0.00000  0.00000 DICY H92    23
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.994900   -7.431400   15.382000     1XA   0  0.00000  0.00000 DICY H93    24
   28    [DIFSIU,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     9 1    15 1     0 0     0 0     0 0   -9.203900   -6.033800   16.142099     1XA   0  0.37200  0.37200 DIFS S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.097300   -5.831600   17.332800     1XA   0 -0.50000 -0.50000 DIFS O1      2
  18     7 1     0 0     0 0     0 0     0 0     0 0   -8.118900   -6.988600   13.389000     1XA   0 -0.52000 -0.52000 DIFS O2      3
  15     7 2     0 0     0 0     0 0     0 0     0 0   -7.556300   -5.034600   12.545700     1XA   0 -0.52000 -0.52000 DIFS O3      4
  18     8 1     0 0     0 0     0 0     0 0     0 0   -6.420200   -7.067600   16.684700     1XA   0 -0.52000 -0.52000 DIFS O4      5
  15     8 2     0 0     0 0     0 0     0 0     0 0   -5.165400   -6.285800   15.058400     1XA   0 -0.52000 -0.52000 DIFS O5      6
  31     3 1     4 2    10 1     0 0     0 0     0 0   -8.349900   -5.812200   13.089300     1XA   0  0.90700  0.90700 DIFS N1      7
  31     5 1     6 2    16 1     0 0     0 0     0 0   -6.038000   -6.167100   15.928100     1XA   0  0.90700  0.90700 DIFS N2      8
   2     1 1    10 2    14 1     0 0     0 0     0 0  -10.144600   -5.344900   14.734800     1XA   0  0.06400  0.06400 DIFS C1      9
   2     7 1     9 2    11 1     0 0     0 0     0 0   -9.656500   -5.287500   13.421700     1XA   0  0.13300  0.13300 DIFS C2     10
   2    10 1    12 2    21 1     0 0     0 0     0 0  -10.404300   -4.728400   12.372800     1XA   0 -0.15000 -0.15000 DIFS C3     11
   2    11 2    13 1    22 1     0 0     0 0     0 0  -11.680300   -4.234800   12.631100     1XA   0 -0.15000 -0.15000 DIFS C4     12
   2    12 1    14 2    23 1     0 0     0 0     0 0  -12.200700   -4.304900   13.921700     1XA   0 -0.15000 -0.15000 DIFS C5     13
   2     9 1    13 2    24 1     0 0     0 0     0 0  -11.443200   -4.857000   14.961100     1XA   0 -0.15000 -0.15000 DIFS C6     14
   2     1 1    16 2    20 1     0 0     0 0     0 0   -8.009900   -4.664300   16.249901     1XA   0  0.06400  0.06400 DIFS C7     15
   2     8 1    15 2    17 1     0 0     0 0     0 0   -6.625500   -4.845100   16.100300     1XA   0  0.13300  0.13300 DIFS C8     16
   2    16 1    18 2    25 1     0 0     0 0     0 0   -5.737700   -3.756500   16.145201     1XA   0 -0.15000 -0.15000 DIFS C9     17
   2    17 2    19 1    26 1     0 0     0 0     0 0   -6.230100   -2.473000   16.371700     1XA   0 -0.15000 -0.15000 DIFS C10    18
   2    18 1    20 2    27 1     0 0     0 0     0 0   -7.595700   -2.279200   16.566200     1XA   0 -0.15000 -0.15000 DIFS C11    19
   2    15 1    19 2    28 1     0 0     0 0     0 0   -8.476200   -3.364100   16.513100     1XA   0 -0.15000 -0.15000 DIFS C12    20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.003900   -4.682100   11.361500     1XA   0  0.15000  0.15000 DIFS H3     21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.273700   -3.803200   11.827600     1XA   0  0.15000  0.15000 DIFS H4     22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.202400   -3.930100   14.125000     1XA   0  0.15000  0.15000 DIFS H5     23
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.881700   -4.898700   15.958200     1XA   0  0.15000  0.15000 DIFS H6     24
  41    17 1     0 0     0 0     0 0     0 0     0 0   -4.666200   -3.902500   16.016199     1XA   0  0.15000  0.15000 DIFS H9     25
  41    18 1     0 0     0 0     0 0     0 0     0 0   -5.548100   -1.626100   16.412600     1XA   0  0.15000  0.15000 DIFS H10    26
  41    19 1     0 0     0 0     0 0     0 0     0 0   -7.979000   -1.280300   16.766001     1XA   0  0.15000  0.15000 DIFS H11    27
  41    20 1     0 0     0 0     0 0     0 0     0 0   -9.535900   -3.184100   16.689800     1XA   0  0.15000  0.15000 DIFS H12    28
   10    [DIGCOL,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     0 0     0 0     0 0     0 0     0 0   -9.096500   -6.976500   16.098499     1XA   0 -0.75000 -0.75000 CHGB S1      1
  51     4 1     0 0     0 0     0 0     0 0     0 0   -9.094100   -4.156100   17.117701     1XA   0 -0.75000 -0.75000 CHGB S2      2
  25     4 1     5 1     6 1     0 0     0 0     0 0   -9.095500   -4.925100   14.556600     1XA   0 -0.66600 -0.66600 CHGB N1      3
   2     1 2     2 1     3 1     0 0     0 0     0 0   -9.095300   -5.291300   15.844700     1XA   0  0.79600  0.79600 CHGB C1      4
  43     3 1     0 0     0 0     0 0     0 0     0 0   -9.096200   -5.580100   13.776500     1XA   0  0.37000  0.37000 CHGB H1      5
  25     3 1     7 1     8 1     0 0     0 0     0 0   -9.094600   -3.542400   14.153900     1XA   0 -0.66600 -0.66600 CHGB N1E     6
   2     6 1     9 2    10 1     0 0     0 0     0 0   -9.094800   -3.176200   12.865800     1XA   0  0.79600  0.79600 CHGB C1E     7
  43     6 1     0 0     0 0     0 0     0 0     0 0   -9.093900   -2.887400   14.934000     1XA   0  0.37000  0.37000 CHGB H1E     8
  49     7 2     0 0     0 0     0 0     0 0     0 0   -9.093700   -1.491000   12.612000     1XA   0 -0.75000 -0.75000 CHGB S1E     9
  51     7 1     0 0     0 0     0 0     0 0     0 0   -9.096100   -4.311400   11.592800     1XA   0 -0.75000 -0.75000 CHGB S2E    10
   22    [DIGCUR,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0  -10.115400   -4.145100   18.025000     1XA   0 -0.38000 -0.38000 UNCH S11     1
  49     4 1     5 1     0 0     0 0     0 0     0 0  -12.183300   -3.254900   16.027500     1XA   0 -0.37100 -0.37100 UNCH S21     2
  49     5 1     6 1     0 0     0 0     0 0     0 0  -10.417600   -5.508300   15.343100     1XA   0 -0.37100 -0.37100 UNCH S31     3
   3     2 1     7 1     8 1     9 1     0 0     0 0  -13.563600   -4.209000   16.698799     1XA   0  0.23000  0.23000 UNCH C11     4
   2     1 2     2 1     3 1     0 0     0 0     0 0  -10.860400   -4.295000   16.535900     1XA   0  0.66200  0.66200 UNCH C21     5
   3     3 1    10 1    11 1    12 1     0 0     0 0   -8.806900   -4.862100   14.782700     1XA   0  0.23000  0.23000 UNCH C31     6
  41     4 1     0 0     0 0     0 0     0 0     0 0  -14.502000   -3.705600   16.451300     1XA   0  0.00000  0.00000 UNCH H11     7
  41     4 1     0 0     0 0     0 0     0 0     0 0  -13.488900   -4.285000   17.786800     1XA   0  0.00000  0.00000 UNCH H21     8
  41     4 1     0 0     0 0     0 0     0 0     0 0  -13.585600   -5.213300   16.267401     1XA   0  0.00000  0.00000 UNCH H31     9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.158500   -4.681500   15.646000     1XA   0  0.00000  0.00000 UNCH H41    10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.350100   -5.666000   14.197400     1XA   0  0.00000  0.00000 UNCH H51    11
   3     6 1    13 1    14 1    15 1     0 0     0 0   -8.961100   -3.605500   13.927600     1XA   0  0.23000  0.23000 UNCH C31A   12
  49    12 1    16 1     0 0     0 0     0 0     0 0   -7.350400   -2.959300   13.367200     1XA   0 -0.37100 -0.37100 UNCH S31A   13
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.609500   -3.786100   13.064300     1XA   0  0.00000  0.00000 UNCH H41A   14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.417900   -2.801600   14.513000     1XA   0  0.00000  0.00000 UNCH H51A   15
   2    13 1    17 2    18 1     0 0     0 0     0 0   -6.907600   -4.172700   12.174500     1XA   0  0.66200  0.66200 UNCH C21A   16
  49    16 2     0 0     0 0     0 0     0 0     0 0   -7.652600   -4.322500   10.685400     1XA   0 -0.38000 -0.38000 UNCH S11A   17
  49    16 1    19 1     0 0     0 0     0 0     0 0   -5.584700   -5.212700   12.682900     1XA   0 -0.37100 -0.37100 UNCH S21A   18
   3    18 1    20 1    21 1    22 1     0 0     0 0   -4.204400   -4.258600   12.011500     1XA   0  0.23000  0.23000 UNCH C11A   19
  41    19 1     0 0     0 0     0 0     0 0     0 0   -3.266000   -4.762100   12.259000     1XA   0  0.00000  0.00000 UNCH H11A   20
  41    19 1     0 0     0 0     0 0     0 0     0 0   -4.279100   -4.182700   10.923500     1XA   0  0.00000  0.00000 UNCH H21A   21
  41    19 1     0 0     0 0     0 0     0 0     0 0   -4.182400   -3.254300   12.442900     1XA   0  0.00000  0.00000 UNCH H31A   22
   40    [DIGLEK,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    10 2     0 0     0 0     0 0     0 0     0 0  -12.275300   -0.206400   12.183600     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16    10 1    12 1     0 0     0 0     0 0     0 0  -10.072000    0.300300   12.667200     1XA   0 -0.40790 -0.40790 UNCH O2      2
  15    20 2     0 0     0 0     0 0     0 0     0 0  -10.158300   -3.404600   15.688500     1XA   0 -0.57000 -0.57000 UNCH O11     3
  16    22 1    40 1     0 0     0 0     0 0     0 0   -9.144800   -5.774900   16.021099     1XA   0 -0.53250 -0.53250 UNCH O13     4
  16    23 1    39 1     0 0     0 0     0 0     0 0   -9.271300   -8.365200   15.304800     1XA   0 -0.53250 -0.53250 UNCH O14     5
  18     9 1     0 0     0 0     0 0     0 0     0 0   -5.575600   -6.705000   15.059600     1XA   0 -0.52000 -0.52000 UNCH O15     6
  15     9 2     0 0     0 0     0 0     0 0     0 0   -5.180200   -5.343200   16.733400     1XA   0 -0.52000 -0.52000 UNCH O16     7
  25    11 1    20 1    38 1     0 0     0 0     0 0  -10.833800   -2.782000   13.593000     1XA   0 -0.65500 -0.65500 UNCH N1      8
  31     6 1     7 2    17 1     0 0     0 0     0 0   -5.633900   -5.594900   15.607400     1XA   0  0.90700  0.90700 UNCH N2      9
   2     1 2     2 1    11 1     0 0     0 0     0 0  -11.243600   -0.370700   12.793000     1XA   0  0.66700  0.66700 UNCH C1     10
   3     8 1    10 1    12 1    27 1     0 0     0 0  -10.704900   -1.329900   13.878400     1XA   0  0.27800  0.27800 UNCH C2     11
   3     2 1    11 1    13 1    28 1     0 0     0 0   -9.359200   -0.638900   13.541000     1XA   0  0.25790  0.25790 UNCH C3     12
   3    12 1    14 1    29 1    30 1     0 0     0 0   -8.252600   -1.316000   12.728600     1XA   0  0.14350  0.14350 UNCH C4     13
   2    13 1    15 2    19 1     0 0     0 0     0 0   -7.560900   -2.421600   13.491800     1XA   0 -0.14350 -0.14350 UNCH C5     14
   2    14 2    16 1    31 1     0 0     0 0     0 0   -6.986000   -2.191700   14.750800     1XA   0 -0.15000 -0.15000 UNCH C6     15
   2    15 1    17 2    32 1     0 0     0 0     0 0   -6.353900   -3.226800   15.445700     1XA   0 -0.15000 -0.15000 UNCH C7     16
   2     9 1    16 2    18 1     0 0     0 0     0 0   -6.277200   -4.500500   14.870600     1XA   0  0.13300  0.13300 UNCH C8     17
   2    17 1    19 2    33 1     0 0     0 0     0 0   -6.814300   -4.738700   13.601100     1XA   0 -0.15000 -0.15000 UNCH C9     18
   2    14 1    18 2    34 1     0 0     0 0     0 0   -7.448400   -3.698700   12.916500     1XA   0 -0.15000 -0.15000 UNCH C10    19
   2     3 2     8 1    21 1     0 0     0 0     0 0  -10.553700   -3.716700   14.567000     1XA   0  0.54380  0.54380 UNCH C11    20
   2    20 1    22 2    26 1     0 0     0 0     0 0  -10.674300   -5.154800   14.213700     1XA   0  0.08620  0.08620 UNCH C12    21
   2     4 1    21 2    23 1     0 0     0 0     0 0   -9.944800   -6.098600   14.950900     1XA   0  0.08250  0.08250 UNCH C13    22
   2     5 1    22 1    24 2     0 0     0 0     0 0  -10.000600   -7.447100   14.605400     1XA   0  0.08250  0.08250 UNCH C14    23
   2    23 2    25 1    35 1     0 0     0 0     0 0  -10.793000   -7.884300   13.553900     1XA   0 -0.15000 -0.15000 UNCH C15    24
   2    24 1    26 2    36 1     0 0     0 0     0 0  -11.548800   -6.958200   12.836200     1XA   0 -0.15000 -0.15000 UNCH C16    25
   2    21 1    25 2    37 1     0 0     0 0     0 0  -11.493800   -5.597600   13.163100     1XA   0 -0.15000 -0.15000 UNCH C17    26
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.104000   -1.073500   14.867200     1XA   0  0.00000  0.00000 UNCH H2     27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.952100   -0.088600   14.399700     1XA   0  0.00000  0.00000 UNCH H3     28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.496200   -0.575300   12.440600     1XA   0  0.00000  0.00000 UNCH H41    29
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.670200   -1.711600   11.794000     1XA   0  0.00000  0.00000 UNCH H42    30
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.025400   -1.206100   15.210600     1XA   0  0.15000  0.15000 UNCH H6     31
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.932100   -3.024700   16.428301     1XA   0  0.15000  0.15000 UNCH H7     32
  41    18 1     0 0     0 0     0 0     0 0     0 0   -6.757400   -5.722900   13.139800     1XA   0  0.15000  0.15000 UNCH H9     33
  41    19 1     0 0     0 0     0 0     0 0     0 0   -7.859600   -3.898800   11.928500     1XA   0  0.15000  0.15000 UNCH H10    34
  41    24 1     0 0     0 0     0 0     0 0     0 0  -10.828800   -8.941300   13.304500     1XA   0  0.15000  0.15000 UNCH H15    35
  41    25 1     0 0     0 0     0 0     0 0     0 0  -12.187400   -7.299500   12.024200     1XA   0  0.15000  0.15000 UNCH H16    36
  41    26 1     0 0     0 0     0 0     0 0     0 0  -12.120400   -4.912900   12.599500     1XA   0  0.15000  0.15000 UNCH H17    37
  43     8 1     0 0     0 0     0 0     0 0     0 0  -11.097100   -3.084200   12.662500     1XA   0  0.37000  0.37000 UNCH H1     38
  42     5 1     0 0     0 0     0 0     0 0     0 0   -8.779500   -7.847200   15.974100     1XA   0  0.45000  0.45000 UNCH H14    39
  42     4 1     0 0     0 0     0 0     0 0     0 0   -9.337800   -4.837600   16.256901     1XA   0  0.45000  0.45000 UNCH H13    40
   21    [DIHTET,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     6 2     0 0     0 0     0 0     0 0     0 0   -8.587900   -1.439200   16.462099     1XA   0 -0.57000 -0.57000 UNCH O4      1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -8.913100   -4.744900   12.189100     1XA   0 -0.57000 -0.57000 UNCH O7      2
  25     4 1    10 1    12 1     0 0     0 0     0 0   -9.083000   -5.723700   15.012700     1XA   0  0.31400  0.31400 UNCH N1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -9.112200   -5.763900   16.363600     1XA   0 -0.70680 -0.70680 UNCH N2      4
   2     4 2    11 1    14 1     0 0     0 0     0 0   -8.963300   -4.485500   16.729601     1XA   0  0.13880  0.13880 UNCH C3      5
   2     1 2     7 1    11 1     0 0     0 0     0 0   -8.664400   -2.208100   15.514900     1XA   0  0.64160  0.64160 UNCH C4      6
   2     6 1     8 2    15 1     0 0     0 0     0 0   -8.580400   -1.727100   14.101000     1XA   0 -0.13560 -0.13560 UNCH C5      7
   2     7 2     9 1    13 1     0 0     0 0     0 0   -8.657600   -2.522500   13.013400     1XA   0 -0.12380 -0.12380 UNCH C6      8
   2     2 2     8 1    10 1     0 0     0 0     0 0   -8.841400   -4.010800   13.166600     1XA   0  0.64060  0.64060 UNCH C7      9
   2     3 1     9 1    11 2     0 0     0 0     0 0   -8.920600   -4.460600   14.525100     1XA   0 -0.23660 -0.23660 UNCH C8     10
   2     5 1     6 1    10 2     0 0     0 0     0 0   -8.839500   -3.631800   15.623700     1XA   0 -0.08600 -0.08600 UNCH C9     11
   3     3 1    19 1    20 1    21 1     0 0     0 0   -9.217900   -6.944900   14.253700     1XA   0  0.25560  0.25560 UNCH C10    12
   3     8 1    16 1    17 1    18 1     0 0     0 0   -8.569800   -2.008100   11.611400     1XA   0  0.13820  0.13820 UNCH C11    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.951600   -4.233400   17.783100     1XA   0  0.15000  0.15000 UNCH H1     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.448200   -0.653800   14.009400     1XA   0  0.15000  0.15000 UNCH H2     15
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.484500   -2.244300   11.057900     1XA   0  0.00000  0.00000 UNCH H3     16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.719300   -2.459000   11.089700     1XA   0  0.00000  0.00000 UNCH H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.437100   -0.921300   11.584300     1XA   0  0.00000  0.00000 UNCH H5     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.332900   -7.788800   14.939000     1XA   0  0.00000  0.00000 UNCH H6     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.316400   -7.078800   13.651100     1XA   0  0.00000  0.00000 UNCH H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.103300   -6.861400   13.618900     1XA   0  0.00000  0.00000 UNCH H8     21
   25    [DIKGAF,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    15 1     0 0     0 0     0 0     0 0     0 0  -12.087900   -5.605600   14.409100     1XA   0 -0.29000 -0.29000 DIHW CL1     1
  57    15 1     0 0     0 0     0 0     0 0     0 0  -10.874500   -4.932500   17.004499     1XA   0 -0.29000 -0.29000 DIHW CL2     2
  57    15 1     0 0     0 0     0 0     0 0     0 0  -10.927300   -7.661100   16.073200     1XA   0 -0.29000 -0.29000 DIHW CL3     3
  49     6 2     7 2     8 1     9 1     0 0     0 0   -9.732300   -3.152500   13.959600     1XA   0  1.33900  1.33900 DIHW S1      4
  15    14 2     0 0     0 0     0 0     0 0     0 0   -8.643100   -6.693200   14.579700     1XA   0 -0.57000 -0.57000 DIHW O1      5
  15     4 2     0 0     0 0     0 0     0 0     0 0  -10.446000   -2.436700   14.985600     1XA   0 -0.65000 -0.65000 DIHW O2      6
  15     4 2     0 0     0 0     0 0     0 0     0 0  -10.313400   -3.574900   12.710000     1XA   0 -0.65000 -0.65000 DIHW O3      7
  25     4 1    10 1    14 1     0 0     0 0     0 0   -8.906300   -4.422800   14.645000     1XA   0 -0.68130 -0.68130 DIHW N1      8
   3     4 1    10 1    11 1    16 1     0 0     0 0   -8.048900   -2.595400   13.785500     1XA   0  0.09900  0.09900 DIHW C1      9
   3     8 1     9 1    12 1    13 1     0 0     0 0   -7.601000   -4.094900   13.974500     1XA   0  0.30700  0.30700 DIHW C2     10
   3     9 1    17 1    24 1    25 1     0 0     0 0   -7.700500   -1.847600   12.512800     1XA   0  0.00000  0.00000 DIHW C3     11
   3    10 1    18 1    20 1    21 1     0 0     0 0   -6.446700   -4.232100   14.966300     1XA   0  0.00000  0.00000 DIHW C4     12
   3    10 1    19 1    22 1    23 1     0 0     0 0   -7.331600   -4.877300   12.687000     1XA   0  0.00000  0.00000 DIHW C5     13
   2     5 2     8 1    15 1     0 0     0 0     0 0   -9.381100   -5.748300   14.858300     1XA   0  0.74530  0.74530 DIHW C6     14
   3     1 1     2 1     3 1    14 1     0 0     0 0  -10.765000   -5.946700   15.540300     1XA   0  0.93100  0.93100 DIHW C7     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.788000   -1.964900   14.647900     1XA   0  0.00000  0.00000 DIHW H1     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.016200   -2.387200   11.615000     1XA   0  0.00000  0.00000 DIHW H2     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.251800   -5.282700   15.207200     1XA   0  0.00000  0.00000 DIHW H4     18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.048600   -5.914500   12.892100     1XA   0  0.00000  0.00000 DIHW H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.526700   -3.807700   14.549600     1XA   0  0.00000  0.00000 DIHW H6     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.656800   -3.710700   15.907100     1XA   0  0.00000  0.00000 DIHW H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.495400   -4.430800   12.136800     1XA   0  0.00000  0.00000 DIHW H8     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.195000   -4.895700   12.015700     1XA   0  0.00000  0.00000 DIHW H9     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.620000   -1.684700   12.448500     1XA   0  0.00000  0.00000 DIHW H3     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.187700   -0.867200   12.499800     1XA   0  0.00000  0.00000 DIHW H10    25
   25    [DIKGEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 2     7 2     8 1    12 1     0 0     0 0   -7.714100   -3.960000   12.667700     1XA   0  1.38280  1.38280 UNCH S1      1
  57     9 1     0 0     0 0     0 0     0 0     0 0  -11.744200   -6.023900   12.590200     1XA   0 -0.29000 -0.29000 UNCH CL1     2
  57     9 1     0 0     0 0     0 0     0 0     0 0  -11.259200   -6.319400   15.439200     1XA   0 -0.29000 -0.29000 UNCH CL2     3
  57     9 1     0 0     0 0     0 0     0 0     0 0  -12.396500   -3.833700   14.389800     1XA   0 -0.29000 -0.29000 UNCH CL3     4
  16    10 1    11 1     0 0     0 0     0 0     0 0   -9.439800   -3.968900   15.095000     1XA   0 -0.43000 -0.43000 UNCH O1      5
  15     1 2     0 0     0 0     0 0     0 0     0 0   -6.717800   -5.004600   12.783100     1XA   0 -0.65000 -0.65000 UNCH O2      6
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.751300   -3.121100   11.486500     1XA   0 -0.65000 -0.65000 UNCH O3      7
  25     1 1    10 2     0 0     0 0     0 0     0 0   -9.163400   -4.616200   12.850100     1XA   0 -0.63800 -0.63800 UNCH N1      8
   3     2 1     3 1     4 1    10 1     0 0     0 0  -11.253800   -5.168600   14.073600     1XA   0  0.93100  0.93100 UNCH C1      9
   2     5 1     8 2     9 1     0 0     0 0     0 0   -9.843700   -4.570000   13.942200     1XA   0  0.53900  0.53900 UNCH C2     10
   3     5 1    12 1    14 1    15 1     0 0     0 0   -8.066100   -3.570900   15.312100     1XA   0  0.28000  0.28000 UNCH C3     11
   3     1 1    11 1    13 1    25 1     0 0     0 0   -7.544200   -2.871000   14.059800     1XA   0  0.10520  0.10520 UNCH C4     12
   3    12 1    17 1    19 1    20 1     0 0     0 0   -6.115800   -2.339300   14.151100     1XA   0  0.00000  0.00000 UNCH C5     13
   3    11 1    18 1    21 1    23 1     0 0     0 0   -8.136100   -2.574300   16.483801     1XA   0  0.00000  0.00000 UNCH C6     14
   3    11 1    16 1    22 1    24 1     0 0     0 0   -7.285000   -4.803000   15.789300     1XA   0  0.00000  0.00000 UNCH C7     15
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.365100   -5.642100   15.093200     1XA   0  0.00000  0.00000 UNCH H71    16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.016400   -1.589400   14.941000     1XA   0  0.00000  0.00000 UNCH H51    17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.700000   -1.677800   16.201000     1XA   0  0.00000  0.00000 UNCH H61    18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.392300   -3.137600   14.342300     1XA   0  0.00000  0.00000 UNCH H52    19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.823100   -1.860000   13.210200     1XA   0  0.00000  0.00000 UNCH H53    20
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.143100   -2.268500   16.827000     1XA   0  0.00000  0.00000 UNCH H62    21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.703500   -5.177700   16.731701     1XA   0  0.00000  0.00000 UNCH H72    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.669800   -3.011400   17.336399     1XA   0  0.00000  0.00000 UNCH H63    23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.227700   -4.580900   15.959200     1XA   0  0.00000  0.00000 UNCH H73    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.208300   -2.027300   13.824100     1XA   0  0.00000  0.00000 UNCH H4     25
   38    [DIKWID,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     6 1    14 1    16 1     0 0     0 0   -7.753300   -3.591000   13.769600     1XA   0  0.55000  0.55000 UNCH C1      1
   3     1 1     3 1    18 1    19 1     0 0     0 0   -6.505400   -2.881800   13.222500     1XA   0  0.00000  0.00000 UNCH C2      2
   3     2 1     4 1    20 1    21 1     0 0     0 0   -6.848700   -1.784400   12.216200     1XA   0  0.00000  0.00000 UNCH C3      3
   3     3 1     5 1    22 1    23 1     0 0     0 0   -7.821200   -0.770000   12.803400     1XA   0  0.00000  0.00000 UNCH C4      4
   3     4 1     6 1    24 1    25 1     0 0     0 0   -9.098100   -1.443900   13.292800     1XA   0  0.00000  0.00000 UNCH C5      5
   3     1 1     5 1    13 1    26 1     0 0     0 0   -8.801500   -2.548300   14.320800     1XA   0  0.27000  0.27000 UNCH C6      6
   3     8 1    12 1    13 1    27 1     0 0     0 0   -9.843400   -4.439200   15.439500     1XA   0  0.27000  0.27000 UNCH C7      7
   3     7 1     9 1    28 1    29 1     0 0     0 0  -11.175000   -5.203500   15.543200     1XA   0  0.00000  0.00000 UNCH C8      8
   3     8 1    10 1    30 1    31 1     0 0     0 0  -11.016500   -6.520800   16.295401     1XA   0  0.00000  0.00000 UNCH C9      9
   3     9 1    11 1    32 1    33 1     0 0     0 0   -9.942400   -7.402000   15.669900     1XA   0  0.00000  0.00000 UNCH C10    10
   3    10 1    12 1    34 1    35 1     0 0     0 0   -8.603500   -6.671900   15.578300     1XA   0  0.00000  0.00000 UNCH C11    11
   3     7 1    11 1    14 1    15 1     0 0     0 0   -8.698300   -5.343600   14.802000     1XA   0  0.54000  0.54000 UNCH C12    12
  26     6 1     7 1    36 1     0 0     0 0     0 0  -10.106200   -3.173000   14.691700     1XA   0 -0.90000 -0.90000 UNCH N1     13
  26     1 1    12 1    17 1     0 0     0 0     0 0   -7.436800   -4.566500   14.845500     1XA   0 -0.64000 -0.64000 UNCH N2     14
  26    12 1    16 1    37 1     0 0     0 0     0 0   -8.941400   -5.562400   13.355900     1XA   0 -0.73000 -0.73000 UNCH N3     15
  16     1 1    15 1     0 0     0 0     0 0     0 0   -8.412400   -4.332100   12.719300     1XA   0 -0.18000 -0.18000 UNCH O1     16
  16    14 1    38 1     0 0     0 0     0 0     0 0   -6.375700   -5.443100   14.341900     1XA   0 -0.30000 -0.30000 UNCH O2     17
  41     2 1     0 0     0 0     0 0     0 0     0 0   -5.935200   -2.440400   14.049900     1XA   0  0.00000  0.00000 UNCH H12    18
  41     2 1     0 0     0 0     0 0     0 0     0 0   -5.847000   -3.597300   12.714900     1XA   0  0.00000  0.00000 UNCH H22    19
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.282500   -2.231600   11.313500     1XA   0  0.00000  0.00000 UNCH H13    20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -5.929800   -1.273600   11.906500     1XA   0  0.00000  0.00000 UNCH H23    21
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.343000   -0.238800   13.635400     1XA   0  0.00000  0.00000 UNCH H14    22
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.070100   -0.018600   12.045400     1XA   0  0.00000  0.00000 UNCH H24    23
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.755100   -0.685800   13.737200     1XA   0  0.00000  0.00000 UNCH H15    24
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.634400   -1.857800   12.428600     1XA   0  0.00000  0.00000 UNCH H25    25
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.385700   -2.072700   15.220100     1XA   0  0.00000  0.00000 UNCH H6     26
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.535100   -4.158800   16.457001     1XA   0  0.00000  0.00000 UNCH H7     27
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.578000   -5.410300   14.543100     1XA   0  0.00000  0.00000 UNCH H18    28
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.920700   -4.586700   16.060600     1XA   0  0.00000  0.00000 UNCH H28    29
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.758300   -6.315200   17.341600     1XA   0  0.00000  0.00000 UNCH H19    30
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.972500   -7.056600   16.303200     1XA   0  0.00000  0.00000 UNCH H29    31
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.262700   -7.724500   14.672000     1XA   0  0.00000  0.00000 UNCH H110   32
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.821200   -8.310200   16.271400     1XA   0  0.00000  0.00000 UNCH H210   33
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.239900   -6.474000   16.595800     1XA   0  0.00000  0.00000 UNCH H111   34
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.871500   -7.347500   15.117700     1XA   0  0.00000  0.00000 UNCH H211   35
  43    13 1     0 0     0 0     0 0     0 0     0 0  -10.527900   -3.477800   13.806600     1XA   0  0.36000  0.36000 UNCH H1     36
  43    15 1     0 0     0 0     0 0     0 0     0 0   -8.229800   -6.224100   13.042100     1XA   0  0.36000  0.36000 UNCH H3     37
  42    17 1     0 0     0 0     0 0     0 0     0 0   -5.721800   -5.385300   15.064600     1XA   0  0.40000  0.40000 UNCH H2     38
   18    [DIKYUR,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     5 1     0 0     0 0     0 0     0 0     0 0   -5.668600   -3.414700   15.454700     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57     5 1     0 0     0 0     0 0     0 0     0 0   -7.048400   -5.311000   17.279400     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  15     6 2     0 0     0 0     0 0     0 0     0 0   -8.766000   -2.364700   16.312799     1XA   0 -0.57000 -0.57000 UNCH O1      3
  15    12 2     0 0     0 0     0 0     0 0     0 0  -11.807100   -3.104700   14.329600     1XA   0 -0.57000 -0.57000 UNCH O2      4
   3     1 1     2 1     6 1    11 1     0 0     0 0   -7.184300   -4.328700   15.764300     1XA   0  0.63300  0.63300 UNCH C1      5
   2     3 2     5 1     7 1     0 0     0 0     0 0   -8.469000   -3.418900   15.787000     1XA   0  0.46400  0.46400 UNCH C2      6
   3     6 1     8 1    11 1    13 1     0 0     0 0   -9.224500   -4.393000   14.854500     1XA   0  0.16900  0.16900 UNCH C3      7
   2     7 1     9 2    12 1     0 0     0 0     0 0   -9.669700   -3.767800   13.601300     1XA   0 -0.10160 -0.10160 UNCH C4      8
   2     8 2    10 1    14 1     0 0     0 0     0 0   -8.756600   -3.920800   12.636300     1XA   0 -0.28820 -0.28820 UNCH C5      9
   3     9 1    11 1    15 1    16 1     0 0     0 0   -7.552800   -4.694600   13.083900     1XA   0  0.13820  0.13820 UNCH C6     10
   3     5 1     7 1    10 1    17 1     0 0     0 0   -7.852900   -5.069700   14.548400     1XA   0  0.00000  0.00000 UNCH C7     11
   2     4 2     8 1    18 1     0 0     0 0     0 0  -10.962100   -3.085000   13.444700     1XA   0  0.49560  0.49560 UNCH C8     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.957900   -5.025100   15.362300     1XA   0  0.00000  0.00000 UNCH H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.859700   -3.550400   11.623200     1XA   0  0.15000  0.15000 UNCH H5     14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.646100   -4.096800   12.969900     1XA   0  0.00000  0.00000 UNCH H61    15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.448300   -5.597300   12.472400     1XA   0  0.00000  0.00000 UNCH H62    16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.865000   -6.162400   14.659800     1XA   0  0.00000  0.00000 UNCH H7     17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.128900   -2.579500   12.479200     1XA   0  0.06000  0.06000 UNCH H8     18
   32    [DILCOQ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1    16 1     0 0     0 0     0 0   -9.494700   -5.697700   16.174900     1XA   0 -0.65500 -0.65500 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0  -10.427400   -6.390800   15.479900     1XA   0  0.70100  0.70100 UNCH C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.962200   -7.455800   15.690700     1XA   0 -0.57000 -0.57000 UNCH O2      3
   2     2 1     5 1    13 2     0 0     0 0     0 0  -10.544800   -5.330600   14.491500     1XA   0 -0.24000 -0.24000 UNCH C3      4
   3     1 1     4 1     6 1    17 1     0 0     0 0   -9.752000   -4.462500   15.446600     1XA   0  0.62090  0.62090 UNCH C4      5
  16     5 1     7 1     0 0     0 0     0 0     0 0   -8.607200   -3.845600   14.844200     1XA   0 -0.40790 -0.40790 UNCH O4      6
   2     6 1     8 2     9 1     0 0     0 0     0 0   -7.860300   -3.089700   15.693800     1XA   0  0.65900  0.65900 UNCH C5      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -8.139900   -2.901100   16.870800     1XA   0 -0.57000 -0.57000 UNCH O5      8
   3     7 1    10 1    11 1    12 1     0 0     0 0   -6.639100   -2.508100   14.978400     1XA   0  0.06100  0.06100 UNCH C6      9
   3     9 1    18 1    19 1    20 1     0 0     0 0   -5.825000   -1.655900   15.964600     1XA   0  0.00000  0.00000 UNCH C7     10
   3     9 1    21 1    22 1    23 1     0 0     0 0   -7.102800   -1.621300   13.815100     1XA   0  0.00000  0.00000 UNCH C8     11
   3     9 1    24 1    25 1    26 1     0 0     0 0   -5.758400   -3.652900   14.460700     1XA   0  0.00000  0.00000 UNCH C9     12
   2     4 2    14 1    15 1     0 0     0 0     0 0  -11.139200   -5.198900   13.293000     1XA   0 -0.24540 -0.24540 UNCH C10    13
   3    13 1    27 1    28 1    29 1     0 0     0 0  -11.889000   -6.318100   12.619800     1XA   0  0.13820  0.13820 UNCH C11    14
   3    13 1    30 1    31 1    32 1     0 0     0 0  -11.107000   -3.915200   12.508000     1XA   0  0.13820  0.13820 UNCH C12    15
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.496800   -5.823600   17.175100     1XA   0  0.37000  0.37000 UNCH H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.358600   -3.747800   16.018999     1XA   0  0.00000  0.00000 UNCH H4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.424500   -0.829900   16.364799     1XA   0  0.00000  0.00000 UNCH H71    18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.941000   -1.224200   15.482000     1XA   0  0.00000  0.00000 UNCH H72    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.482200   -2.253600   16.817200     1XA   0  0.00000  0.00000 UNCH H73    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.252100   -1.142000   13.318000     1XA   0  0.00000  0.00000 UNCH H81    21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.645200   -2.199000   13.058000     1XA   0  0.00000  0.00000 UNCH H82    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.778300   -0.832700   14.166200     1XA   0  0.00000  0.00000 UNCH H83    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.466300   -4.324600   15.276200     1XA   0  0.00000  0.00000 UNCH H91    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.282600   -4.259400   13.713500     1XA   0  0.00000  0.00000 UNCH H92    25
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.844300   -3.270100   13.993400     1XA   0  0.00000  0.00000 UNCH H93    26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.879000   -7.242200   13.204600     1XA   0  0.00000  0.00000 UNCH H111   27
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.934800   -6.032900   12.465200     1XA   0  0.00000  0.00000 UNCH H112   28
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.442400   -6.539000   11.644800     1XA   0  0.00000  0.00000 UNCH H113   29
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.578900   -3.117100   13.039000     1XA   0  0.00000  0.00000 UNCH H121   30
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.602500   -4.069900   11.548700     1XA   0  0.00000  0.00000 UNCH H122   31
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.125700   -3.564700   12.312600     1XA   0  0.00000  0.00000 UNCH H123   32
   26    [DIMYIH10,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    19 1    20 1     0 0     0 0     0 0   -8.044000   -4.822600   14.128500     1XA   0 -0.02200 -0.02200 UNCH C2      1
   2     1 2     3 1    11 1     0 0     0 0     0 0   -6.892000   -4.075500   14.291400     1XA   0  0.07900  0.07900 UNCH C3      2
   2     2 1     4 2    21 1     0 0     0 0     0 0   -6.002900   -4.635200   15.266100     1XA   0 -0.15000 -0.15000 UNCH C4      3
   2     3 2    12 1    19 1     0 0     0 0     0 0   -6.543200   -5.763300   15.842700     1XA   0  0.12000  0.12000 UNCH C5      4
   2     6 2    10 1    20 1     0 0     0 0     0 0  -10.592600   -3.609200   13.805400     1XA   0 -0.00900 -0.00900 UNCH C6      5
   2     5 2     7 1    22 1     0 0     0 0     0 0  -11.410000   -4.128800   14.815200     1XA   0 -0.15000 -0.15000 UNCH C7      6
   2     6 1     8 2    23 1     0 0     0 0     0 0  -12.345200   -3.300800   15.435900     1XA   0 -0.15000 -0.15000 UNCH C8      7
   2     7 2     9 1    24 1     0 0     0 0     0 0  -12.468400   -1.968000   15.041100     1XA   0 -0.15000 -0.15000 UNCH C9      8
   2     8 1    10 2    25 1     0 0     0 0     0 0  -11.664900   -1.460300   14.019100     1XA   0 -0.15000 -0.15000 UNCH C10     9
   2     5 1     9 2    26 1     0 0     0 0     0 0  -10.728600   -2.282000   13.391600     1XA   0 -0.15000 -0.15000 UNCH C11    10
  31     2 1    13 1    14 2     0 0     0 0     0 0   -6.624200   -2.872900   13.555900     1XA   0  0.96100  0.96100 UNCH N1     11
  31     4 1    15 1    16 2     0 0     0 0     0 0   -5.941000   -6.573100   16.872400     1XA   0  0.96000  0.96000 UNCH N2     12
  18    11 1     0 0     0 0     0 0     0 0     0 0   -7.523100   -2.026700   13.539800     1XA   0 -0.52000 -0.52000 UNCH O1     13
  15    11 2     0 0     0 0     0 0     0 0     0 0   -5.492200   -2.764400   13.075200     1XA   0 -0.52000 -0.52000 UNCH O2     14
  18    12 1     0 0     0 0     0 0     0 0     0 0   -4.818800   -6.218300   17.254499     1XA   0 -0.52000 -0.52000 UNCH O3     15
  15    12 2     0 0     0 0     0 0     0 0     0 0   -6.577100   -7.541800   17.302299     1XA   0 -0.52000 -0.52000 UNCH O4     16
  15    20 2     0 0     0 0     0 0     0 0     0 0  -10.008600   -5.991900   12.902200     1XA   0 -0.65000 -0.65000 UNCH O5     17
  15    20 2     0 0     0 0     0 0     0 0     0 0   -8.863800   -4.006800   11.852200     1XA   0 -0.65000 -0.65000 UNCH O6     18
  49     1 1     4 1     0 0     0 0     0 0     0 0   -8.074600   -6.148800   15.220400     1XA   0 -0.08000 -0.08000 UNCH S1     19
  49     1 1     5 1    17 2    18 2     0 0     0 0   -9.421300   -4.671700   13.011800     1XA   0  1.37100  1.37100 UNCH S2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -5.035400   -4.218500   15.530500     1XA   0  0.15000  0.15000 UNCH H4     21
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.339600   -5.172400   15.114500     1XA   0  0.15000  0.15000 UNCH H7     22
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.986900   -3.694900   16.220800     1XA   0  0.15000  0.15000 UNCH H8     23
  41     8 1     0 0     0 0     0 0     0 0     0 0  -13.201000   -1.324600   15.523700     1XA   0  0.15000  0.15000 UNCH H9     24
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.772000   -0.423500   13.707700     1XA   0  0.15000  0.15000 UNCH H10    25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.114000   -1.875600   12.590300     1XA   0  0.15000  0.15000 UNCH H11    26
   29    [DIPDAH10,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    10 2     0 0     0 0     0 0     0 0     0 0  -12.677500   -4.744600   13.802900     1XA   0 -0.57000 -0.57000 UNCH O41     1
  16     9 1    14 1     0 0     0 0     0 0     0 0   -8.995200   -1.997800   13.793700     1XA   0 -0.43000 -0.43000 UNCH O21     2
  16    13 1    16 1     0 0     0 0     0 0     0 0   -6.569000   -4.277700   14.072700     1XA   0 -0.56000 -0.56000 UNCH O11     3
  16    15 1    28 1     0 0     0 0     0 0     0 0   -5.464700   -1.333300   14.055300     1XA   0 -0.68000 -0.68000 UNCH O31     4
  16    17 1    29 1     0 0     0 0     0 0     0 0   -8.458300   -3.495600   16.281500     1XA   0 -0.68000 -0.68000 UNCH O51     5
  25     9 1    12 1    13 1     0 0     0 0     0 0   -8.799200   -4.173500   13.239300     1XA   0 -0.51910 -0.51910 UNCH N11     6
  25     9 2    10 1     0 0     0 0     0 0     0 0  -10.917700   -3.271200   13.823500     1XA   0 -0.66100 -0.66100 UNCH N31     7
   3    12 1    18 1    19 1    20 1     0 0     0 0   -8.362000   -6.550200   12.621700     1XA   0  0.13820  0.13820 UNCH C11     8
   2     2 1     6 1     7 2     0 0     0 0     0 0   -9.650900   -3.180600   13.628900     1XA   0  0.65000  0.65000 UNCH C21     9
   2     1 2     7 1    11 1     0 0     0 0     0 0  -11.482500   -4.514700   13.641900     1XA   0  0.76660  0.76660 UNCH C41    10
   2    10 1    12 2    21 1     0 0     0 0     0 0  -10.602900   -5.650600   13.222200     1XA   0 -0.13560 -0.13560 UNCH C51    11
   2     6 1     8 1    11 2     0 0     0 0     0 0   -9.288500   -5.446900   13.035300     1XA   0 -0.03820 -0.03820 UNCH C61    12
   3     3 1     6 1    14 1    22 1     0 0     0 0   -7.456500   -3.681500   13.122200     1XA   0  0.64910  0.64910 UNCH C12    13
   3     2 1    13 1    15 1    23 1     0 0     0 0   -7.619000   -2.201400   13.433700     1XA   0  0.28000  0.28000 UNCH C22    14
   3     4 1    14 1    16 1    24 1     0 0     0 0   -6.657800   -1.949600   14.579600     1XA   0  0.28000  0.28000 UNCH C32    15
   3     3 1    15 1    17 1    25 1     0 0     0 0   -6.307700   -3.332900   15.130400     1XA   0  0.28000  0.28000 UNCH C42    16
   3     5 1    16 1    26 1    27 1     0 0     0 0   -7.066900   -3.732000   16.402000     1XA   0  0.28000  0.28000 UNCH C52    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.612900   -6.735500   13.398000     1XA   0  0.00000  0.00000 UNCH H11    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.898500   -7.489600   12.449900     1XA   0  0.00000  0.00000 UNCH H21    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.846300   -6.290800   11.691400     1XA   0  0.00000  0.00000 UNCH H31    20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.090700   -6.607200   13.092800     1XA   0  0.15000  0.15000 UNCH H51    21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.047500   -3.841900   12.118800     1XA   0  0.00000  0.00000 UNCH H12    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.411200   -1.576200   12.558300     1XA   0  0.00000  0.00000 UNCH H22    23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.054900   -1.274800   15.343400     1XA   0  0.00000  0.00000 UNCH H32    24
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.236500   -3.411500   15.350200     1XA   0  0.00000  0.00000 UNCH H42    25
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.700300   -3.149900   17.253401     1XA   0  0.00000  0.00000 UNCH H52    26
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.922400   -4.797600   16.607201     1XA   0  0.00000  0.00000 UNCH H520   27
  42     4 1     0 0     0 0     0 0     0 0     0 0   -4.950700   -1.998400   13.563600     1XA   0  0.40000  0.40000 UNCH H322   28
  42     5 1     0 0     0 0     0 0     0 0     0 0   -8.891000   -3.820700   17.090700     1XA   0  0.40000  0.40000 UNCH H522   29
   21    [DIPDIP10,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    10 1     7 1     5 1     0 0     0 0     0 0   -8.511800   -4.759500   15.360300     1XA   0 -0.86670 -0.86670 DIPD N7      1
  25    11 1     6 1     5 2     0 0     0 0     0 0  -10.163300   -3.650700   16.110100     1XA   0 -0.86670 -0.86670 DIPD N8      2
  25    13 1    12 1     5 1     0 0     0 0     0 0   -9.268400   -5.300700   17.535000     1XA   0 -0.83670 -0.83670 DIPD N9      3
  32    19 1    18 1    17 1     9 1     0 0     0 0   -9.497800   -4.402900   11.211300     1XA   0 -0.85300 -0.85300 DIPD N10     4
   2     1 1     2 2     3 1     0 0     0 0     0 0   -9.311700   -4.611500   16.405899     1XA   0  1.07000  1.07000 DIPD C13     5
   2     2 1    14 1     7 2     0 0     0 0     0 0   -9.867700   -3.106100   14.883200     1XA   0  0.20000  0.20000 DIPD C14     6
   2     1 1     6 2     8 1     0 0     0 0     0 0   -8.810200   -3.824900   14.370000     1XA   0  0.18200  0.18200 DIPD C15     7
   3     7 1    16 1    15 1     9 1     0 0     0 0   -8.025200   -3.676000   13.116000     1XA   0  0.16800  0.16800 DIPD C16     8
   3     4 1     8 1    21 1    20 1     0 0     0 0   -8.320500   -4.743200   12.059100     1XA   0  0.50300  0.50300 DIPD C17     9
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.733500   -5.411800   15.359800     1XA   0  0.45000  0.45000 DIPD H5     10
  43     2 1     0 0     0 0     0 0     0 0     0 0  -10.889000   -3.317800   16.739100     1XA   0  0.45000  0.45000 DIPD H6     11
  43     3 1     0 0     0 0     0 0     0 0     0 0   -9.918000   -5.110300   18.289801     1XA   0  0.45000  0.45000 DIPD H7     12
  43     3 1     0 0     0 0     0 0     0 0     0 0   -8.574200   -6.019200   17.699699     1XA   0  0.45000  0.45000 DIPD H8     13
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.446800   -2.260900   14.549800     1XA   0  0.15000  0.15000 DIPD H9     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.968400   -3.749100   13.400900     1XA   0  0.00000  0.00000 DIPD H10    15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.178100   -2.669500   12.710100     1XA   0  0.00000  0.00000 DIPD H11    16
  44     4 1     0 0     0 0     0 0     0 0     0 0   -9.610000   -5.110700   10.465900     1XA   0  0.45000  0.45000 DIPD H14    17
  44     4 1     0 0     0 0     0 0     0 0     0 0   -9.389100   -3.505800   10.713000     1XA   0  0.45000  0.45000 DIPD H15    18
  44     4 1     0 0     0 0     0 0     0 0     0 0  -10.394800   -4.386600   11.714800     1XA   0  0.45000  0.45000 DIPD H16    19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.516200   -5.728200   12.494200     1XA   0  0.00000  0.00000 DIPD H17    20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.479200   -4.821200   11.363300     1XA   0  0.00000  0.00000 DIPD H18    21
   11    [DIRMIA,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     5 1     6 1     0 0     0 0   -8.474000   -3.840100   13.665800     1XA   0  1.33280  1.33280 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -8.375600   -4.354200   12.318700     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.839400   -2.603000   14.071200     1XA   0 -0.65000 -0.65000 UNCH O2      3
  16     5 1    11 1     0 0     0 0     0 0     0 0   -7.976500   -4.554500   16.065001     1XA   0 -0.31700 -0.31700 UNCH O3      4
  25     1 1     4 1     7 1     0 0     0 0     0 0   -7.902500   -5.053700   14.713200     1XA   0 -0.64100 -0.64100 UNCH N1      5
   3     1 1     8 1     9 1    10 1     0 0     0 0  -10.197000   -3.766500   14.112700     1XA   0  0.10520  0.10520 UNCH C1      6
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.357700   -5.961700   14.585900     1XA   0  0.42000  0.42000 UNCH H1      7
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.678100   -3.028800   13.466500     1XA   0  0.00000  0.00000 UNCH H2      8
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.646200   -4.748100   13.951300     1XA   0  0.00000  0.00000 UNCH H3      9
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.287500   -3.457400   15.155200     1XA   0  0.00000  0.00000 UNCH H4     10
  42     4 1     0 0     0 0     0 0     0 0     0 0   -7.388300   -3.766000   16.070999     1XA   0  0.40000  0.40000 UNCH H5     11
   27    [DISHES,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     6 2     0 0     0 0     0 0     0 0     0 0   -6.790300   -7.805300   13.202900     1XA   0 -0.57000 -0.57000 DISH O1      1
  25     3 2    11 1     0 0     0 0     0 0     0 0   -8.814800   -2.841700   13.682100     1XA   0 -0.69600 -0.69600 DISH N1      2
   2     2 2     4 1     8 1     0 0     0 0     0 0   -8.387900   -4.053500   13.616500     1XA   0  0.42120  0.42120 DISH C1      3
   2     3 1     5 2    15 1     0 0     0 0     0 0   -7.201100   -4.310800   12.766800     1XA   0 -0.13560 -0.13560 DISH C2      4
   2     4 2     6 1    16 1     0 0     0 0     0 0   -6.677800   -5.529800   12.629300     1XA   0 -0.13560 -0.13560 DISH C3      5
   2     1 2     5 1     7 1     0 0     0 0     0 0   -7.264700   -6.683400   13.324100     1XA   0  0.54120  0.54120 DISH C4      6
   2     6 1     8 2    17 1     0 0     0 0     0 0   -8.445100   -6.442100   14.172300     1XA   0 -0.13560 -0.13560 DISH C5      7
   2     3 1     7 2     9 1     0 0     0 0     0 0   -8.990400   -5.226500   14.327400     1XA   0  0.01440  0.01440 DISH C6      8
   2     8 1    10 2    12 1     0 0     0 0     0 0  -10.153900   -4.951800   15.155500     1XA   0 -0.13820 -0.13820 DISH C7      9
   2     9 2    11 1    18 1     0 0     0 0     0 0  -10.599700   -3.686600   15.224100     1XA   0 -0.28820 -0.28820 DISH C8     10
   3     2 1    10 1    13 1    14 1     0 0     0 0   -9.985600   -2.511000   14.503900     1XA   0  0.38420  0.38420 DISH C9     11
   3     9 1    22 1    23 1    24 1     0 0     0 0  -10.834500   -6.058100   15.911600     1XA   0  0.13820  0.13820 DISH C10    12
   3    11 1    19 1    20 1    21 1     0 0     0 0   -9.529400   -1.468200   15.533000     1XA   0  0.00000  0.00000 DISH C11    13
   3    11 1    25 1    26 1    27 1     0 0     0 0  -11.029200   -1.890000   13.565800     1XA   0  0.00000  0.00000 DISH C12    14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.776400   -3.451900   12.258900     1XA   0  0.15000  0.15000 DISH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.810900   -5.721200   12.009400     1XA   0  0.15000  0.15000 DISH H3     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.831400   -7.330300   14.657200     1XA   0  0.15000  0.15000 DISH H5     17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.469500   -3.460600   15.838800     1XA   0  0.15000  0.15000 DISH H8     18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.761800   -1.879600   16.199600     1XA   0  0.00000  0.00000 DISH H111   19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.092000   -0.591800   15.040200     1XA   0  0.00000  0.00000 DISH H211   20
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.363200   -1.121000   16.154200     1XA   0  0.00000  0.00000 DISH H311   21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.208800   -6.824700   15.224700     1XA   0  0.00000  0.00000 DISH H110   22
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.143700   -6.525200   16.621700     1XA   0  0.00000  0.00000 DISH H210   23
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.692300   -5.693000   16.487301     1XA   0  0.00000  0.00000 DISH H310   24
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.618600   -1.021200   13.037900     1XA   0  0.00000  0.00000 DISH H112   25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.919200   -1.558700   14.113300     1XA   0  0.00000  0.00000 DISH H212   26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.351900   -2.608100   12.802200     1XA   0  0.00000  0.00000 DISH H312   27
   15    [DISJOE,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     7 1     0 0     0 0     0 0     0 0     0 0  -10.850700   -4.550800   12.749700     1XA   0 -0.14000 -0.14000 DISJ CL1     1
  15     6 2     0 0     0 0     0 0     0 0     0 0  -11.894000   -3.143700   15.597600     1XA   0 -0.52000 -0.52000 DISJ O1      2
  18     6 1     0 0     0 0     0 0     0 0     0 0  -11.761500   -5.325300   15.872100     1XA   0 -0.52000 -0.52000 DISJ O2      3
  18     8 1     0 0     0 0     0 0     0 0     0 0   -8.594500   -4.010400   15.955900     1XA   0 -0.85000 -0.85000 DISJ O3      4
  16     8 1     9 1     0 0     0 0     0 0     0 0   -8.143000   -4.273600   13.646600     1XA   0 -0.35670 -0.35670 DISJ O4      5
  31     2 2     3 1     7 1     0 0     0 0     0 0  -11.355900   -4.248700   15.394300     1XA   0  0.83560  0.83560 DISJ N1      6
   2     1 1     6 1     8 2     0 0     0 0     0 0  -10.313400   -4.312900   14.380900     1XA   0  0.34440  0.34440 DISJ C1      7
   2     4 1     5 1     7 2     0 0     0 0     0 0   -9.015400   -4.185100   14.770500     1XA   0 -0.07330 -0.07330 DISJ C2      8
   3     5 1    10 1    11 1    14 1     0 0     0 0   -6.749600   -4.151400   13.945500     1XA   0  0.28000  0.28000 DISJ C3      9
   3     9 1    12 1    13 1    15 1     0 0     0 0   -5.984300   -4.269300   12.639200     1XA   0  0.00000  0.00000 DISJ C4     10
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.538100   -3.174000   14.395000     1XA   0  0.00000  0.00000 DISJ H3     11
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.296000   -3.488000   11.938000     1XA   0  0.00000  0.00000 DISJ H4     12
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.907400   -4.182600   12.808900     1XA   0  0.00000  0.00000 DISJ H5     13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.430000   -4.955200   14.619100     1XA   0  0.00000  0.00000 DISJ H3F    14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.190300   -5.230800   12.157300     1XA   0  0.00000  0.00000 DISJ H4F    15
   14    [DITRAZ,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     2 1     0 0     0 0     0 0     0 0   -9.317800   -3.278600   13.004900     1XA   0 -0.36100 -0.36100 DITR S1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0   -9.722300   -3.792600   14.610300     1XA   0  0.83980  0.83980 DITR C1      2
  31     2 2     8 1     7 1     0 0     0 0     0 0  -10.497600   -2.976300   15.286100     1XA   0 -0.75440 -0.75440 DITR N1      3
  25     2 1     9 1     5 1     0 0     0 0     0 0   -9.311000   -4.948200   15.134700     1XA   0 -0.52740 -0.52740 DITR N2      4
  26     4 1    11 1    10 1     0 0     0 0     0 0   -8.487600   -5.794700   14.397400     1XA   0 -0.49700 -0.49700 DITR N3      5
   3     1 1    14 1    13 1    12 1     0 0     0 0   -7.702200   -2.529400   13.323700     1XA   0  0.23000  0.23000 DITR C2      6
  44     3 1     0 0     0 0     0 0     0 0     0 0  -10.816300   -3.162300   16.225201     1XA   0  0.45000  0.45000 DITR H1      7
  44     3 1     0 0     0 0     0 0     0 0     0 0  -10.800900   -2.125500   14.825600     1XA   0  0.45000  0.45000 DITR H2      8
  43     4 1     0 0     0 0     0 0     0 0     0 0   -9.585000   -5.171200   16.090500     1XA   0  0.45000  0.45000 DITR H33     9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.643100   -5.700900   13.387800     1XA   0  0.36000  0.36000 DITR H4     10
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.593000   -6.772000   14.682500     1XA   0  0.36000  0.36000 DITR H5     11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.002700   -3.274200   13.711600     1XA   0  0.00000  0.00000 DITR H6     12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.800000   -1.716400   14.048100     1XA   0  0.00000  0.00000 DITR H7     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.300500   -2.123100   12.391900     1XA   0  0.00000  0.00000 DITR H8     14
   27    [DITYAG10,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     6 1     0 0     0 0     0 0     0 0     0 0  -14.393200   -3.913900   14.608700     1XA   0 -0.17700 -0.17700 UNCH CL1     1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -8.124300   -5.574700   13.033000     1XA   0 -0.57000 -0.57000 UNCH O1      2
   2     4 2     8 1     9 1     0 0     0 0     0 0   -9.949700   -4.381000   13.917400     1XA   0  0.08620  0.08620 UNCH C1      3
   2     3 2     5 1    15 1     0 0     0 0     0 0  -10.446000   -3.259100   14.594400     1XA   0 -0.15000 -0.15000 UNCH C2      4
   2     4 1     6 2    16 1     0 0     0 0     0 0  -11.822400   -3.117800   14.806700     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     1 1     5 2     7 1     0 0     0 0     0 0  -12.703600   -4.093900   14.344200     1XA   0  0.17700  0.17700 UNCH C4      6
   2     6 1     8 2    17 1     0 0     0 0     0 0  -12.222500   -5.212700   13.669500     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     3 1     7 2    18 1     0 0     0 0     0 0  -10.848400   -5.355500   13.456500     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     2 2     3 1    10 1     0 0     0 0     0 0   -8.489500   -4.583800   13.662400     1XA   0  0.42280  0.42280 UNCH C7      9
   3     9 1    11 1    19 1    20 1     0 0     0 0   -7.505000   -3.555200   14.188800     1XA   0  0.06100  0.06100 UNCH C8     10
   3    10 1    12 1    14 1    21 1     0 0     0 0   -6.047200   -3.891700   13.893400     1XA   0  0.00000  0.00000 UNCH C9     11
   3    11 1    13 1    22 1    23 1     0 0     0 0   -5.408200   -5.056900   14.697400     1XA   0  0.00000  0.00000 UNCH C10    12
   3    12 1    14 1    24 1    25 1     0 0     0 0   -4.109400   -4.226100   14.728300     1XA   0  0.00000  0.00000 UNCH C11    13
   3    11 1    13 1    26 1    27 1     0 0     0 0   -4.992000   -2.972100   14.564500     1XA   0  0.00000  0.00000 UNCH C12    14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.788600   -2.478800   14.966300     1XA   0  0.15000  0.15000 UNCH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.199900   -2.244300   15.332800     1XA   0  0.15000  0.15000 UNCH H3     16
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.905700   -5.976300   13.306500     1XA   0  0.15000  0.15000 UNCH H5     17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.481600   -6.234100   12.927300     1XA   0  0.15000  0.15000 UNCH H6     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.741200   -2.592100   13.721600     1XA   0  0.00000  0.00000 UNCH H81    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.648500   -3.465500   15.271900     1XA   0  0.00000  0.00000 UNCH H82    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.869400   -3.984800   12.811700     1XA   0  0.00000  0.00000 UNCH H9     21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.847500   -5.220700   15.688500     1XA   0  0.00000  0.00000 UNCH H101   22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.342600   -6.014800   14.175100     1XA   0  0.00000  0.00000 UNCH H102   23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.529400   -4.283100   15.652600     1XA   0  0.00000  0.00000 UNCH H111   24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.445800   -4.413000   13.876300     1XA   0  0.00000  0.00000 UNCH H112   25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.309100   -2.533300   15.517900     1XA   0  0.00000  0.00000 UNCH H121   26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.579000   -2.183000   13.930900     1XA   0  0.00000  0.00000 UNCH H122   27
   20    [DIVJUN,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    10 1     7 2     2 1     0 0     0 0     0 0   -7.914100   -4.474000   14.970400     1XA   0  0.60100  0.60100 DIVJ C2      1
   2     1 1     8 1     6 2     0 0     0 0     0 0   -9.047000   -4.122400   14.079900     1XA   0  0.69880  0.69880 DIVJ C3      2
   3    15 1    14 1     6 1     4 1     0 0     0 0   -7.736900   -4.679600   12.025400     1XA   0  0.48950  0.48950 DIVJ C5      3
   3     3 1    17 1    16 1    10 1     0 0     0 0   -6.453500   -4.225500   12.700200     1XA   0  0.23000  0.23000 DIVJ C6      4
   3    20 1    19 1    18 1     8 1     0 0     0 0  -11.407400   -3.316900   14.091300     1XA   0  0.48950  0.48950 DIVJ C10     5
  31     2 2     3 1    11 1     0 0     0 0     0 0   -8.934500   -4.209500   12.758700     1XA   0 -0.79390 -0.79390 DIVJ N4      6
  25     1 2     9 1     0 0     0 0     0 0     0 0   -8.181200   -4.397800   16.249399     1XA   0 -0.51300 -0.51300 DIVJ N7      7
  25     2 1     5 1    13 1     0 0     0 0     0 0  -10.148600   -3.722500   14.703000     1XA   0 -0.79390 -0.79390 DIVJ N9      8
  16     7 1    12 1     0 0     0 0     0 0     0 0   -7.083800   -4.735000   17.054199     1XA   0 -0.33700 -0.33700 DIVJ O8      9
  49     1 1     4 1     0 0     0 0     0 0     0 0   -6.328100   -4.960900   14.347500     1XA   0 -0.37100 -0.37100 DIVJ S1     10
  44     6 1     0 0     0 0     0 0     0 0     0 0   -9.743500   -3.966500   12.201700     1XA   0  0.45000  0.45000 DIVJ H4     11
  42     9 1     0 0     0 0     0 0     0 0     0 0   -7.422100   -4.654500   17.967300     1XA   0  0.40000  0.40000 DIVJ H8     12
  43     8 1     0 0     0 0     0 0     0 0     0 0  -10.065100   -3.722800   15.724700     1XA   0  0.45000  0.45000 DIVJ H9     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.795400   -5.769900   11.934000     1XA   0  0.00000  0.00000 DIVJ H31    14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.788600   -4.257700   11.016100     1XA   0  0.00000  0.00000 DIVJ H52    15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.431500   -3.134900   12.795600     1XA   0  0.00000  0.00000 DIVJ H61    16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.585200   -4.533500   12.110300     1XA   0  0.00000  0.00000 DIVJ H62    17
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.822000   -4.150900   13.519300     1XA   0  0.00000  0.00000 DIVJ H101   18
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.236900   -2.458600   13.436300     1XA   0  0.00000  0.00000 DIVJ H102   19
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.110400   -3.035000   14.879200     1XA   0  0.00000  0.00000 DIVJ H103   20
   25    [DIVTUX,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    25 1     9 1     0 0     0 0     0 0     0 0  -10.997500   -3.812000   15.658700     1XA   0 -0.68000 -0.68000 UNCH O1      1
  16    13 1     3 1     0 0     0 0     0 0     0 0   -6.892500   -4.483900   14.850200     1XA   0 -0.34040 -0.34040 UNCH O2      2
   2     2 1     8 1     4 2     0 0     0 0     0 0   -7.889200   -5.252800   14.303900     1XA   0  0.08250  0.08250 UNCH C1      3
   2     3 2    14 1     5 1     0 0     0 0     0 0   -7.487700   -6.171500   13.332800     1XA   0 -0.15000 -0.15000 UNCH C2      4
   2     4 1    15 1     6 2     0 0     0 0     0 0   -8.427500   -7.002400   12.726100     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     5 2    16 1     7 1     0 0     0 0     0 0   -9.766600   -6.919700   13.098800     1XA   0 -0.15000 -0.15000 UNCH C4      6
   2     6 1    17 1     8 2     0 0     0 0     0 0  -10.163800   -6.008000   14.079500     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     3 1     7 2     9 1     0 0     0 0     0 0   -9.230300   -5.155200   14.690400     1XA   0 -0.14350 -0.14350 UNCH C6      8
   3     1 1     8 1    18 1    10 1     0 0     0 0   -9.636700   -4.217400   15.795100     1XA   0  0.42350  0.42350 UNCH C7      9
   3     9 1    19 1    13 1    11 1     0 0     0 0   -8.763300   -2.979800   15.794000     1XA   0  0.00000  0.00000 UNCH C8     10
   3    10 1    21 1    20 1    12 1     0 0     0 0   -8.734700   -2.049000   14.552300     1XA   0  0.00000  0.00000 UNCH C9     11
   3    11 1    23 1    22 1    13 1     0 0     0 0   -7.207100   -1.972400   14.715000     1XA   0  0.00000  0.00000 UNCH C10    12
   3     2 1    10 1    12 1    24 1     0 0     0 0   -7.269700   -3.275800   15.547600     1XA   0  0.25790  0.25790 UNCH C11    13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.441300   -6.235500   13.048000     1XA   0  0.15000  0.15000 UNCH H2     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.115100   -7.713600   11.966500     1XA   0  0.15000  0.15000 UNCH H3     15
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.503700   -7.567200   12.631300     1XA   0  0.15000  0.15000 UNCH H4     16
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.212300   -5.962200   14.367600     1XA   0  0.15000  0.15000 UNCH H5     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.540300   -4.754200   16.746599     1XA   0  0.00000  0.00000 UNCH H7     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.916400   -2.403200   16.718901     1XA   0  0.00000  0.00000 UNCH H8     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.264700   -1.099400   14.667800     1XA   0  0.00000  0.00000 UNCH H91    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.051900   -2.512100   13.611600     1XA   0  0.00000  0.00000 UNCH H92    21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.863700   -1.103600   15.288000     1XA   0  0.00000  0.00000 UNCH H101   22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.638600   -2.027400   13.782500     1XA   0  0.00000  0.00000 UNCH H102   23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.671500   -3.207000   16.464500     1XA   0  0.00000  0.00000 UNCH H11    24
  42     1 1     0 0     0 0     0 0     0 0     0 0  -11.218900   -3.284400   16.443701     1XA   0  0.40000  0.40000 UNCH H1     25
   14    [DIVVEJ,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     2 2     0 0     0 0     0 0     0 0     0 0   -9.313600   -4.791500   12.289100     1XA   0 -0.57000 -0.57000 DIVV O1      1
   2     1 2     4 1     5 1     0 0     0 0     0 0   -9.810300   -4.779900   13.400500     1XA   0  0.97300  0.97300 DIVV C1      2
   2     5 1     6 1     7 2     0 0     0 0     0 0   -7.889500   -3.773100   14.495000     1XA   0  1.20000  1.20000 DIVV C2      3
  25     2 1     8 1     9 1     0 0     0 0     0 0  -11.041300   -5.230200   13.698800     1XA   0 -0.80000 -0.80000 DIVV N1      4
  25     2 1     3 1    10 1     0 0     0 0     0 0   -9.127500   -4.281400   14.510800     1XA   0 -0.85970 -0.85970 DIVV N2      5
  25     3 1    11 1    12 1     0 0     0 0     0 0   -7.342300   -3.325100   15.633000     1XA   0 -0.96670 -0.96670 DIVV N3      6
  31     3 2    13 1    14 1     0 0     0 0     0 0   -7.171800   -3.695200   13.374200     1XA   0 -0.96670 -0.96670 DIVV N4      7
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.590300   -5.606300   12.933100     1XA   0  0.37000  0.37000 DIVV H1      8
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.473800   -5.231400   14.609300     1XA   0  0.37000  0.37000 DIVV H2      9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.610700   -4.309500   15.390200     1XA   0  0.45000  0.45000 DIVV H3     10
  43     6 1     0 0     0 0     0 0     0 0     0 0   -7.828900   -3.353300   16.519199     1XA   0  0.45000  0.45000 DIVV H4     11
  43     6 1     0 0     0 0     0 0     0 0     0 0   -6.406500   -2.937300   15.639400     1XA   0  0.45000  0.45000 DIVV H5     12
  44     7 1     0 0     0 0     0 0     0 0     0 0   -7.586000   -4.036300   12.502600     1XA   0  0.45000  0.45000 DIVV H7     13
  44     7 1     0 0     0 0     0 0     0 0     0 0   -6.236700   -3.317200   13.331500     1XA   0  0.45000  0.45000 DIVV H8     14
   34    [DIVWEK,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     5 1     0 0     0 0     0 0     0 0    0.209600    9.970800   -1.803200     1XA   0 -0.15340 -0.15340 UNCH O1      1
   2     1 1     3 1     6 2     0 0     0 0     0 0   -0.378100    9.343500   -0.736900     1XA   0  0.09110  0.09110 UNCH C2      2
   2     2 1     4 1    13 2     0 0     0 0     0 0   -1.662200   10.011700   -0.442000     1XA   0  0.54120  0.54120 UNCH C3      3
   2     3 1     5 2    14 1     0 0     0 0     0 0   -1.795100   11.092500   -1.456700     1XA   0 -0.01400 -0.01400 UNCH C4      4
   2     1 1     4 2    20 1     0 0     0 0     0 0   -0.664900   10.998100   -2.182500     1XA   0  0.09110  0.09110 UNCH C5      5
   2     2 2     7 1    28 1     0 0     0 0     0 0    0.107200    8.310300   -0.036400     1XA   0 -0.17840 -0.17840 UNCH C20     6
   2     6 1     8 1    12 2     0 0     0 0     0 0    1.386300    7.630500   -0.280000     1XA   0  0.02840  0.02840 UNCH C21     7
   2     7 1     9 2    29 1     0 0     0 0     0 0    2.127300    7.179800    0.821100     1XA   0 -0.15000 -0.15000 UNCH C22     8
   2     8 2    10 1    24 1     0 0     0 0     0 0    3.335100    6.501400    0.638700     1XA   0 -0.15000 -0.15000 UNCH C23     9
   2     9 1    11 2    32 1     0 0     0 0     0 0    3.809400    6.255900   -0.647500     1XA   0 -0.15000 -0.15000 UNCH C24    10
   2    10 2    12 1    25 1     0 0     0 0     0 0    3.074100    6.683300   -1.750700     1XA   0 -0.15000 -0.15000 UNCH C25    11
   2     7 2    11 1    27 1     0 0     0 0     0 0    1.865900    7.361800   -1.568400     1XA   0 -0.15000 -0.15000 UNCH C26    12
  15     3 2     0 0     0 0     0 0     0 0     0 0   -2.440700    9.733600    0.449200     1XA   0 -0.57000 -0.57000 UNCH O30    13
   2     4 1    15 2    19 1     0 0     0 0     0 0   -2.934400   12.006600   -1.532800     1XA   0  0.02840  0.02840 UNCH C41    14
   2    14 2    16 1    26 1     0 0     0 0     0 0   -3.386800   12.662400   -0.378900     1XA   0 -0.15000 -0.15000 UNCH C42    15
   2    15 1    17 2    34 1     0 0     0 0     0 0   -4.487900   13.520900   -0.430100     1XA   0 -0.15000 -0.15000 UNCH C43    16
   2    16 2    18 1    31 1     0 0     0 0     0 0   -5.154400   13.729200   -1.634700     1XA   0 -0.15000 -0.15000 UNCH C44    17
   2    17 1    19 2    33 1     0 0     0 0     0 0   -4.724300   13.075100   -2.786500     1XA   0 -0.15000 -0.15000 UNCH C45    18
   2    14 1    18 2    30 1     0 0     0 0     0 0   -3.624300   12.214500   -2.734900     1XA   0 -0.15000 -0.15000 UNCH C46    19
   2     5 1    21 2    22 1     0 0     0 0     0 0   -0.269100   11.885700   -3.294000     1XA   0  0.70560  0.70560 UNCH C50    20
  15    20 2     0 0     0 0     0 0     0 0     0 0   -0.831400   12.889800   -3.686100     1XA   0 -0.57000 -0.57000 UNCH O51    21
  16    20 1    23 1     0 0     0 0     0 0     0 0    0.860400   11.455800   -3.886900     1XA   0 -0.65000 -0.65000 UNCH O52    22
  42    22 1     0 0     0 0     0 0     0 0     0 0    1.031700   12.120700   -4.585900     1XA   0  0.50000  0.50000 UNCH H52    23
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.903500    6.164100    1.501600     1XA   0  0.15000  0.15000 UNCH H23    24
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.437500    6.485400   -2.755900     1XA   0  0.15000  0.15000 UNCH H25    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -2.890700   12.507500    0.577600     1XA   0  0.15000  0.15000 UNCH H42    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.305000    7.668200   -2.447900     1XA   0  0.15000  0.15000 UNCH H26    27
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.467400    7.937100    0.810100     1XA   0  0.15000  0.15000 UNCH H20    28
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.774900    7.359300    1.834700     1XA   0  0.15000  0.15000 UNCH H22    29
  41    19 1     0 0     0 0     0 0     0 0     0 0   -3.315400   11.713100   -3.649200     1XA   0  0.15000  0.15000 UNCH H46    30
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.010700   14.397300   -1.675100     1XA   0  0.15000  0.15000 UNCH H44    31
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.748400    5.727600   -0.790400     1XA   0  0.15000  0.15000 UNCH H24    32
  41    18 1     0 0     0 0     0 0     0 0     0 0   -5.244100   13.233700   -3.727800     1XA   0  0.15000  0.15000 UNCH H45    33
  41    16 1     0 0     0 0     0 0     0 0     0 0   -4.826300   14.022300    0.473000     1XA   0  0.15000  0.15000 UNCH H43    34
   16    [DIWCOB,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     6 1     4 1     2 2     0 0     0 0     0 0   -9.226300   -4.699700   14.908200     1XA   0  1.20000  1.20000 DIWC C1      1
  31     1 2     8 1     3 1     0 0     0 0     0 0   -8.220000   -4.777600   15.845600     1XA   0 -0.70170 -0.70170 DIWC N1      2
  26     2 1    10 1     9 1     0 0     0 0     0 0   -7.018800   -5.424100   15.533000     1XA   0 -0.53500 -0.53500 DIWC N2      3
  25     1 1    11 1     5 1     0 0     0 0     0 0   -9.066600   -5.293200   13.675600     1XA   0 -0.70170 -0.70170 DIWC N3      4
  26     4 1    13 1    12 1     0 0     0 0     0 0  -10.079700   -5.198000   12.714700     1XA   0 -0.53500 -0.53500 DIWC N4      5
  25     1 1    14 1     7 1     0 0     0 0     0 0  -10.400200   -4.045800   15.210800     1XA   0 -0.70170 -0.70170 DIWC N5      6
  26     6 1    16 1    15 1     0 0     0 0     0 0  -10.556600   -3.425000   16.455299     1XA   0 -0.53500 -0.53500 DIWC N6      7
  44     2 1     0 0     0 0     0 0     0 0     0 0   -8.435500   -4.579600   16.822201     1XA   0  0.45000  0.45000 DIWC H2      8
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.559900   -4.942400   14.751200     1XA   0  0.36000  0.36000 DIWC H3      9
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.379600   -5.369300   16.335100     1XA   0  0.36000  0.36000 DIWC H4     10
  43     4 1     0 0     0 0     0 0     0 0     0 0   -8.330500   -5.987600   13.550900     1XA   0  0.45000  0.45000 DIWC H5     11
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.784900   -5.676800   11.855200     1XA   0  0.36000  0.36000 DIWC H6     12
  43     5 1     0 0     0 0     0 0     0 0     0 0  -10.233600   -4.212800   12.470700     1XA   0  0.36000  0.36000 DIWC H7     13
  43     6 1     0 0     0 0     0 0     0 0     0 0  -11.224700   -4.214900   14.635500     1XA   0  0.45000  0.45000 DIWC H8     14
  43     7 1     0 0     0 0     0 0     0 0     0 0  -11.477400   -2.972300   16.500799     1XA   0  0.36000  0.36000 DIWC H9     15
  43     7 1     0 0     0 0     0 0     0 0     0 0   -9.853600   -2.684700   16.563400     1XA   0  0.36000  0.36000 DIWC H10    16
   22    [DIXJEZ,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     6 2     2 1     0 0     0 0     0 0     0 0   -8.469600   -2.709700   13.128100     1XA   0 -0.62000 -0.62000 DIXJ N1      1
   2     1 1    13 1     3 2     0 0     0 0     0 0   -7.844300   -3.383800   12.146700     1XA   0  0.52100  0.52100 DIXJ C2      2
  25     2 2    14 1     4 1     0 0     0 0     0 0   -7.522800   -4.673200   12.181300     1XA   0 -0.12600 -0.12600 DIXJ N3      3
   2     3 1    10 1     5 2     0 0     0 0     0 0   -7.866200   -5.325700   13.313200     1XA   0  0.15640  0.15640 DIXJ C4      4
   2     4 2     8 1     6 1     0 0     0 0     0 0   -8.514800   -4.728800   14.382300     1XA   0  0.22720  0.22720 DIXJ C5      5
   2     1 2     5 1     7 1     0 0     0 0     0 0   -8.844600   -3.344400   14.289600     1XA   0  0.41000  0.41000 DIXJ C6      6
  25     6 1    12 1    11 1     0 0     0 0     0 0   -9.536000   -2.613500   15.251100     1XA   0 -0.83820 -0.83820 DIXJ N6      7
  25     5 1     9 2     0 0     0 0     0 0     0 0   -8.708300   -5.674900   15.368000     1XA   0 -0.56530 -0.56530 DIXJ N7      8
   2     8 2    15 1    10 1     0 0     0 0     0 0   -8.203800   -6.797700   14.908600     1XA   0  0.03650  0.03650 DIXJ C8      9
  25     4 1     9 1    16 1     0 0     0 0     0 0   -7.676900   -6.636300   13.655300     1XA   0  0.03320  0.03320 DIXJ N9     10
   3     7 1    19 1    18 1    17 1     0 0     0 0   -9.431300   -1.160900   15.163000     1XA   0  0.36910  0.36910 DIXJ C10    11
   3     7 1    22 1    21 1    20 1     0 0     0 0   -9.672200   -3.178100   16.590401     1XA   0  0.36910  0.36910 DIXJ C11    12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.582200   -2.827000   11.251800     1XA   0  0.15000  0.15000 DIXJ H2     13
  43     3 1     0 0     0 0     0 0     0 0     0 0   -7.051900   -5.119100   11.399800     1XA   0  0.45700  0.45700 DIXJ H3     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.191900   -7.747600   15.432300     1XA   0  0.15000  0.15000 DIXJ H8     15
  43    10 1     0 0     0 0     0 0     0 0     0 0   -7.239300   -7.372000   13.115800     1XA   0  0.27000  0.27000 DIXJ H9     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.404200   -0.830300   15.354300     1XA   0  0.00000  0.00000 DIXJ H101   17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.083200   -0.679000   15.900100     1XA   0  0.00000  0.00000 DIXJ H102   18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.751000   -0.792600   14.181700     1XA   0  0.00000  0.00000 DIXJ H103   19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.693200   -3.373000   17.041700     1XA   0  0.00000  0.00000 DIXJ H111   20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.264500   -4.098600   16.572599     1XA   0  0.00000  0.00000 DIXJ H112   21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.208100   -2.486900   17.250999     1XA   0  0.00000  0.00000 DIXJ H113   22
   21    [DIYDIY,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     6 2     7 1     0 0     0 0     0 0    1.919900    3.516600   -0.395300     1XA   0  0.08250  0.08250 UNCH C1      1
   2     1 1     3 2    12 1     0 0     0 0     0 0    2.606200    4.742300   -0.379700     1XA   0  0.08620  0.08620 UNCH C2      2
   2     2 2     4 1    14 1     0 0     0 0     0 0    2.503100    5.633200   -1.457000     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 1     5 2    15 1     0 0     0 0     0 0    1.714500    5.307700   -2.557800     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 2     6 1    16 1     0 0     0 0     0 0    1.030500    4.095100   -2.582500     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 2     5 1    17 1     0 0     0 0     0 0    1.131200    3.203300   -1.508600     1XA   0 -0.15000 -0.15000 UNCH C6      6
  16     1 1     8 1     0 0     0 0     0 0     0 0    2.076200    2.706800    0.697000     1XA   0 -0.36250 -0.36250 UNCH O7      7
   3     7 1     9 1    18 1    19 1     0 0     0 0    1.391100    1.458700    0.705800     1XA   0  0.34100  0.34100 UNCH C8      8
   2     8 1    10 2    11 1     0 0     0 0     0 0    1.693500    0.717200    1.994200     1XA   0  0.65900  0.65900 UNCH C9      9
  15     9 2     0 0     0 0     0 0     0 0     0 0    2.403500    1.077800    2.917900     1XA   0 -0.57000 -0.57000 UNCH O10    10
  16     9 1    21 1     0 0     0 0     0 0     0 0    1.064300   -0.477600    2.050900     1XA   0 -0.65000 -0.65000 UNCH O11    11
   2     2 1    13 2    20 1     0 0     0 0     0 0    3.453100    5.120100    0.774300     1XA   0  0.42380  0.42380 UNCH C21    12
  15    12 2     0 0     0 0     0 0     0 0     0 0    4.060900    6.185200    0.808700     1XA   0 -0.57000 -0.57000 UNCH O21    13
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.037700    6.581200   -1.437900     1XA   0  0.15000  0.15000 UNCH H3     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.634900    5.999200   -3.393200     1XA   0  0.15000  0.15000 UNCH H4     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.414400    3.840600   -3.442300     1XA   0  0.15000  0.15000 UNCH H5     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.577400    2.272500   -1.579600     1XA   0  0.15000  0.15000 UNCH H6     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.308600    1.623700    0.666000     1XA   0  0.00000  0.00000 UNCH H81    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.738100    0.833400   -0.124300     1XA   0  0.00000  0.00000 UNCH H82    19
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.520300    4.405300    1.610700     1XA   0  0.06000  0.06000 UNCH H21    20
  42    11 1     0 0     0 0     0 0     0 0     0 0    1.340500   -0.845300    2.918000     1XA   0  0.50000  0.50000 UNCH H11    21
   34    [DIYPOQ,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    18 1    10 1     2 1     0 0     0 0     0 0   -7.844600   -7.163500   15.196800     1XA   0 -0.81970 -0.81970 DIYP N1      1
   2     1 1    11 1     3 2     0 0     0 0     0 0   -7.654100   -7.946600   14.106300     1XA   0  1.20000  1.20000 DIYP C2      2
  25     2 2    19 1     4 1     0 0     0 0     0 0   -7.796800   -7.408800   12.896900     1XA   0 -0.85970 -0.85970 DIYP N3      3
   2     3 1    12 2     9 1     0 0     0 0     0 0   -8.128000   -6.063800   12.692000     1XA   0  0.89860  0.89860 DIYP C4      4
  32    21 1    20 1     9 1     6 1     0 0     0 0   -8.707700   -3.889800   13.801800     1XA   0 -0.75900 -0.75900 DIYP N5      5
   3     5 1    22 1    13 1     7 1     0 0     0 0   -8.344800   -3.018200   15.032100     1XA   0  0.50300  0.50300 DIYP C6      6
   3     6 1    24 1    23 1     8 1     0 0     0 0   -8.787300   -3.764300   16.330900     1XA   0  0.36910  0.36910 DIYP C7      7
  25     7 1    25 1    10 1     0 0     0 0     0 0   -8.312400   -5.158000   16.319201     1XA   0 -0.86910 -0.86910 DIYP N8      8
   2     4 1     5 1    10 2     0 0     0 0     0 0   -8.324100   -5.274200   13.931300     1XA   0  0.37040  0.37040 DIYP C9      9
   2     1 1     8 1     9 2     0 0     0 0     0 0   -8.180600   -5.840000   15.143900     1XA   0  0.40300  0.40300 DIYP C10    10
  25     2 1    27 1    26 1     0 0     0 0     0 0   -7.327300   -9.233900   14.243900     1XA   0 -0.96670 -0.96670 DIYP N11    11
  15     4 2     0 0     0 0     0 0     0 0     0 0   -8.240400   -5.574500   11.583200     1XA   0 -0.57000 -0.57000 DIYP O12    12
   3     6 1    28 1    15 1    14 1     0 0     0 0   -9.086400   -1.675800   14.809700     1XA   0  0.28000  0.28000 DIYP C13    13
  16    13 1    29 1     0 0     0 0     0 0     0 0  -10.417000   -2.012600   14.377300     1XA   0 -0.68000 -0.68000 DIYP O14    14
   3    13 1    30 1    17 1    16 1     0 0     0 0   -9.072300   -0.759600   16.046600     1XA   0  0.28000  0.28000 DIYP C15    15
  16    15 1    31 1     0 0     0 0     0 0     0 0   -7.755900   -0.784900   16.584999     1XA   0 -0.68000 -0.68000 DIYP O16    16
   3    15 1    34 1    33 1    32 1     0 0     0 0   -9.463400    0.673100   15.703500     1XA   0  0.00000  0.00000 DIYP C17    17
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.695400   -7.609600   16.098499     1XA   0  0.45000  0.45000 DIYP H1     18
  43     3 1     0 0     0 0     0 0     0 0     0 0   -7.657400   -7.970800   12.065300     1XA   0  0.45000  0.45000 DIYP H3     19
  44     5 1     0 0     0 0     0 0     0 0     0 0   -9.734900   -3.777600   13.691300     1XA   0  0.45000  0.45000 DIYP H51    20
  44     5 1     0 0     0 0     0 0     0 0     0 0   -8.317400   -3.468000   12.942700     1XA   0  0.45000  0.45000 DIYP H52    21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.255600   -2.891900   15.008100     1XA   0  0.00000  0.00000 DIYP H6     22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.880300   -3.772100   16.415701     1XA   0  0.00000  0.00000 DIYP H71    23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.385100   -3.267600   17.218800     1XA   0  0.00000  0.00000 DIYP H72    24
  43     8 1     0 0     0 0     0 0     0 0     0 0   -8.514800   -5.690700   17.165100     1XA   0  0.40000  0.40000 DIYP H8     25
  43    11 1     0 0     0 0     0 0     0 0     0 0   -7.177000   -9.843400   13.444600     1XA   0  0.45000  0.45000 DIYP H111   26
  43    11 1     0 0     0 0     0 0     0 0     0 0   -7.209100   -9.676200   15.150400     1XA   0  0.45000  0.45000 DIYP H112   27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.598800   -1.166400   13.968400     1XA   0  0.00000  0.00000 DIYP H13    28
  42    14 1     0 0     0 0     0 0     0 0     0 0  -10.919000   -1.178100   14.253100     1XA   0  0.40000  0.40000 DIYP H14    29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.765500   -1.137200   16.806700     1XA   0  0.00000  0.00000 DIYP H15    30
  42    16 1     0 0     0 0     0 0     0 0     0 0   -7.679700   -0.066200   17.247000     1XA   0  0.40000  0.40000 DIYP H16    31
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.765500    1.106100   14.978500     1XA   0  0.00000  0.00000 DIYP H171   32
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.476200    0.729900   15.295100     1XA   0  0.00000  0.00000 DIYP H172   33
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.417600    1.305300   16.596901     1XA   0  0.00000  0.00000 DIYP H173   34
   16    [DIYPUW,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     2 2     0 0     0 0     0 0     0 0     0 0   -8.883900   -2.746500   14.355200     1XA   0 -0.57000 -0.57000 UNCH O1      1
   2     1 2     3 1    10 1     0 0     0 0     0 0   -8.884000   -3.976400   14.355000     1XA   0  0.69000  0.69000 UNCH C1      2
  25     2 1     4 1     5 1     0 0     0 0     0 0   -9.893900   -4.775200   14.912600     1XA   0 -0.35800 -0.35800 UNCH N1      3
   3     3 1     5 1     6 1     7 1     0 0     0 0  -10.549800   -4.368000   16.122400     1XA   0 -0.05100 -0.05100 UNCH C2      4
   3     3 1     4 1     8 1     9 1     0 0     0 0  -11.267200   -4.367800   14.823600     1XA   0 -0.05100 -0.05100 UNCH C3      5
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.709500   -5.180500   16.816401     1XA   0  0.10000  0.10000 UNCH H21     6
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.215600   -3.427600   16.540501     1XA   0  0.10000  0.10000 UNCH H22     7
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.939600   -5.180100   14.588900     1XA   0  0.10000  0.10000 UNCH H31     8
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.442800   -3.427200   14.318200     1XA   0  0.10000  0.10000 UNCH H32     9
  25     2 1    11 1    12 1     0 0     0 0     0 0   -7.874200   -4.775100   13.797200     1XA   0 -0.35800 -0.35800 UNCH N1B    10
   3    10 1    12 1    13 1    14 1     0 0     0 0   -7.218200   -4.367700   12.587500     1XA   0 -0.05100 -0.05100 UNCH C2B    11
   3    10 1    11 1    15 1    16 1     0 0     0 0   -6.500900   -4.367900   13.886400     1XA   0 -0.05100 -0.05100 UNCH C3B    12
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.058700   -5.180000   11.893300     1XA   0  0.10000  0.10000 UNCH H21B   13
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.552400   -3.427100   12.169700     1XA   0  0.10000  0.10000 UNCH H22B   14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.828500   -5.180400   14.120800     1XA   0  0.10000  0.10000 UNCH H31B   15
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.325100   -3.427500   14.391900     1XA   0  0.10000  0.10000 UNCH H32B   16
   28    [DIZPUX,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    11 2     0 0     0 0     0 0     0 0     0 0   -6.994700   -5.189700   11.848400     1XA   0 -0.57000 -0.57000 CHGB O1      1
  32     3 1     6 1    13 1    14 1     0 0     0 0   -9.227700   -2.444200   13.068800     1XA   0 -0.90600 -0.90600 CHGB N1      2
   3     2 1     4 1    10 1    15 1     0 0     0 0   -9.205200   -3.930900   12.856300     1XA   0  0.64120  0.64120 CHGB C1      3
   3     3 1     5 1    16 1    17 1     0 0     0 0  -10.657100   -4.350200   13.131100     1XA   0  0.00000  0.00000 CHGB C2      4
   3     4 1     6 1    18 1    19 1     0 0     0 0  -11.332300   -3.168600   13.826000     1XA   0  0.00000  0.00000 CHGB C3      5
   3     2 1     5 1     7 1    20 1     0 0     0 0  -10.224900   -2.176100   14.143000     1XA   0  0.50300  0.50300 CHGB C4      6
   3     6 1     8 1    21 1    22 1     0 0     0 0   -9.570000   -2.331700   15.517500     1XA   0  0.00000  0.00000 CHGB C5      7
   3     7 1     9 1    23 1    24 1     0 0     0 0   -9.190300   -3.746900   15.967700     1XA   0  0.13820  0.13820 CHGB C6      8
   2     8 1    10 2    25 1     0 0     0 0     0 0   -8.203500   -4.499300   15.116200     1XA   0 -0.28820 -0.28820 CHGB C7      9
   2     3 1     9 2    11 1     0 0     0 0     0 0   -8.204200   -4.595300   13.771400     1XA   0 -0.12380 -0.12380 CHGB C8     10
   2     1 2    10 1    12 1     0 0     0 0     0 0   -7.147900   -5.386400   13.053000     1XA   0  0.49460  0.49460 CHGB C9     11
   3    11 1    26 1    27 1    28 1     0 0     0 0   -6.285600   -6.367800   13.804300     1XA   0  0.06100  0.06100 CHGB C10    12
  44     2 1     0 0     0 0     0 0     0 0     0 0   -9.516200   -1.990500   12.191400     1XA   0  0.45000  0.45000 CHGB H11    13
  44     2 1     0 0     0 0     0 0     0 0     0 0   -8.286700   -2.085300   13.279400     1XA   0  0.45000  0.45000 CHGB H12    14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.980500   -4.070800   11.795300     1XA   0  0.00000  0.00000 CHGB H1     15
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.727600   -5.262300   13.734500     1XA   0  0.00000  0.00000 CHGB H21    16
  41     4 1     0 0     0 0     0 0     0 0     0 0  -11.174500   -4.564900   12.188000     1XA   0  0.00000  0.00000 CHGB H22    17
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.899900   -3.474000   14.710600     1XA   0  0.00000  0.00000 CHGB H31    18
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.048400   -2.710200   13.132400     1XA   0  0.00000  0.00000 CHGB H32    19
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.561700   -1.141900   14.013200     1XA   0  0.00000  0.00000 CHGB H4     20
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.267300   -1.930900   16.265100     1XA   0  0.00000  0.00000 CHGB H51    21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.679400   -1.691000   15.566300     1XA   0  0.00000  0.00000 CHGB H52    22
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.085900   -4.364300   16.103600     1XA   0  0.00000  0.00000 CHGB H61    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.749000   -3.653900   16.969299     1XA   0  0.00000  0.00000 CHGB H62    24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.444400   -5.020500   15.701200     1XA   0  0.15000  0.15000 CHGB H7     25
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.772300   -7.015700   13.087200     1XA   0  0.00000  0.00000 CHGB H101   26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.537300   -5.832500   14.393900     1XA   0  0.00000  0.00000 CHGB H102   27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.900400   -7.005900   14.444500     1XA   0  0.00000  0.00000 CHGB H103   28
   14    [DMEOXA01,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     3 2     4 1     8 1     0 0     0 0     0 0   -8.501300   -3.630200   14.654700     1XA   0  0.72000  0.72000 UNCH C1      1
   3     4 1     5 1     6 1     7 1     0 0     0 0   -7.853300   -2.622500   16.655500     1XA   0  0.28000  0.28000 UNCH C2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.961000   -2.767800   13.983600     1XA   0 -0.57000 -0.57000 UNCH O1      3
  16     1 1     2 1     0 0     0 0     0 0     0 0   -8.534000   -3.694700   16.005699     1XA   0 -0.43000 -0.43000 UNCH O2      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.940100   -2.770200   17.735500     1XA   0  0.00000  0.00000 UNCH H1      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.314600   -1.663500   16.399200     1XA   0  0.00000  0.00000 UNCH H2      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.791400   -2.624900   16.390100     1XA   0  0.00000  0.00000 UNCH H3      7
   2     1 1     9 2    10 1     0 0     0 0     0 0   -9.266700   -4.837200   14.055300     1XA   0  0.72000  0.72000 UNCH C1B     8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.807000   -5.699600   14.726400     1XA   0 -0.57000 -0.57000 UNCH O1B     9
  16     8 1    11 1     0 0     0 0     0 0     0 0   -9.234000   -4.772700   12.704300     1XA   0 -0.43000 -0.43000 UNCH O2B    10
   3    10 1    12 1    13 1    14 1     0 0     0 0   -9.914700   -5.844900   12.054500     1XA   0  0.28000  0.28000 UNCH C2B    11
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.827900   -5.697200   10.974500     1XA   0  0.00000  0.00000 UNCH H1B    12
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.453400   -6.803900   12.310800     1XA   0  0.00000  0.00000 UNCH H2B    13
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.976600   -5.842500   12.319900     1XA   0  0.00000  0.00000 UNCH H3B    14
   16    [DOCCIH,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     0 0     0 0     0 0     0 0     0 0   -6.969200   -7.277900   16.076300     1XA   0 -0.75000 -0.75000 DOCC S1      1
  51     3 1     0 0     0 0     0 0     0 0     0 0   -5.359400   -4.716100   16.155199     1XA   0 -0.75000 -0.75000 DOCC S2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0   -6.729400   -5.630600   15.749900     1XA   0  0.67900  0.67900 DOCC C1      3
   2     3 1     6 1     5 2     0 0     0 0     0 0   -7.836200   -4.913000   15.033400     1XA   0 -0.17900 -0.17900 DOCC C2      4
   2     4 2     9 1     7 1     0 0     0 0     0 0   -8.870000   -4.285400   15.749400     1XA   0 -0.15000 -0.15000 DOCC C3      5
   2     4 1    10 2     8 1     0 0     0 0     0 0   -7.864900   -4.851800   13.629500     1XA   0 -0.15000 -0.15000 DOCC C4      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.868300   -4.319900   16.835600     1XA   0  0.15000  0.15000 DOCC H1      7
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.075800   -5.330000   13.055300     1XA   0  0.15000  0.15000 DOCC H2      8
   2     5 1    12 1    11 2     0 0     0 0     0 0   -9.903200   -3.615600   15.080500     1XA   0 -0.15000 -0.15000 DOCC C4B     9
   2     6 2    13 1    11 1     0 0     0 0     0 0   -8.898000   -4.182000   12.960700     1XA   0 -0.15000 -0.15000 DOCC C3B    10
   2     9 2    10 1    14 1     0 0     0 0     0 0   -9.931900   -3.554400   13.676700     1XA   0 -0.17900 -0.17900 DOCC C2B    11
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.692300   -3.137400   15.654700     1XA   0  0.15000  0.15000 DOCC H2B    12
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.899800   -4.147400   11.874500     1XA   0  0.15000  0.15000 DOCC H1B    13
   2    11 1    16 1    15 2     0 0     0 0     0 0  -11.038700   -2.836800   12.960100     1XA   0  0.67900  0.67900 DOCC C1B    14
  49    14 2     0 0     0 0     0 0     0 0     0 0  -10.798900   -1.189500   12.633700     1XA   0 -0.75000 -0.75000 DOCC S1B    15
  51    14 1     0 0     0 0     0 0     0 0     0 0  -12.408700   -3.751300   12.554900     1XA   0 -0.75000 -0.75000 DOCC S2B    16
   21    [DOCFIK,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1    12 1     0 0     0 0     0 0     0 0   -9.331100   -5.083900   13.002400     1XA   0  0.14000  0.14000 UNCH S10     1
  25     1 1     3 2     0 0     0 0     0 0     0 0  -10.300600   -4.283500   14.086500     1XA   0 -0.52000 -0.52000 UNCH N1      2
   2     2 2     4 1     9 1     0 0     0 0     0 0  -11.515700   -3.945000   13.772200     1XA   0  0.74400  0.74400 UNCH C1      3
  57     3 1     0 0     0 0     0 0     0 0     0 0  -12.253300   -4.273900   12.236500     1XA   0 -0.20900 -0.20900 UNCH CL1     4
  49     6 1     9 1     0 0     0 0     0 0     0 0  -11.772700   -2.839900   16.306900     1XA   0  0.18070  0.18070 UNCH S1      5
  25     5 1     7 2     0 0     0 0     0 0     0 0  -13.210300   -2.113100   16.756201     1XA   0 -0.50950 -0.50950 UNCH N2      6
   2     6 2     8 1    10 1     0 0     0 0     0 0  -14.025600   -2.220000   15.704600     1XA   0  0.53500  0.53500 UNCH C3      7
  25     7 1     9 2     0 0     0 0     0 0     0 0  -13.587300   -2.848800   14.542800     1XA   0 -0.56530 -0.56530 UNCH N4      8
   2     3 1     5 1     8 2     0 0     0 0     0 0  -12.342000   -3.245700   14.738900     1XA   0  0.29310  0.29310 UNCH C5      9
   1     7 1    11 3     0 0     0 0     0 0     0 0  -15.356400   -1.682500   15.780100     1XA   0  0.53810  0.53810 UNCH C6     10
  24    10 3     0 0     0 0     0 0     0 0     0 0  -16.434799   -1.250500   15.832500     1XA   0 -0.55710 -0.55710 UNCH N7     11
  25     1 1    13 2     0 0     0 0     0 0     0 0   -7.995700   -5.204300   13.981100     1XA   0 -0.52000 -0.52000 UNCH N1_    12
   2    12 2    14 1    19 1     0 0     0 0     0 0   -6.910700   -5.784700   13.561700     1XA   0  0.74400  0.74400 UNCH C1_    13
  57    13 1     0 0     0 0     0 0     0 0     0 0   -6.725600   -6.482200   11.983800     1XA   0 -0.20900 -0.20900 UNCH CL1_   14
  49    16 1    19 1     0 0     0 0     0 0     0 0   -5.765700   -5.239700   16.032301     1XA   0  0.18070  0.18070 UNCH S1_    15
  25    15 1    17 2     0 0     0 0     0 0     0 0   -4.193100   -5.715600   16.344000     1XA   0 -0.50950 -0.50950 UNCH N2_    16
   2    16 2    18 1    20 1     0 0     0 0     0 0   -3.761100   -6.320800   15.235400     1XA   0  0.53500  0.53500 UNCH C3_    17
  25    17 1    19 2     0 0     0 0     0 0     0 0   -4.601200   -6.438800   14.132000     1XA   0 -0.56530 -0.56530 UNCH N4_    18
   2    13 1    15 1    18 2     0 0     0 0     0 0   -5.757400   -5.876400   14.437900     1XA   0  0.29310  0.29310 UNCH C5_    19
   1    17 1    21 3     0 0     0 0     0 0     0 0   -2.425100   -6.848700   15.188900     1XA   0  0.53810  0.53810 UNCH C6_    20
  24    20 3     0 0     0 0     0 0     0 0     0 0   -1.345600   -7.278800   15.142700     1XA   0 -0.55710 -0.55710 UNCH N7_    21
   26    [DOCWUN,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.380100   -2.989900   15.535600     1XA   0 -0.57000 -0.57000 DOCW O1      1
  16    16 1     5 1     0 0     0 0     0 0     0 0   -5.487200   -2.262800   15.172800     1XA   0 -0.33700 -0.33700 DOCW O2      2
  16    17 1     6 1     0 0     0 0     0 0     0 0   -8.116700   -7.353000   14.679400     1XA   0 -0.33700 -0.33700 DOCW O3      3
  25    13 1    12 1     8 1     0 0     0 0     0 0   -8.846400   -4.746300   14.100000     1XA   0 -0.22900 -0.22900 DOCW N1      4
  25     2 1    14 2     0 0     0 0     0 0     0 0   -6.263200   -3.230900   14.523600     1XA   0 -0.51300 -0.51300 DOCW N2      5
  25     3 1    13 2     0 0     0 0     0 0     0 0   -7.253800   -6.326000   15.074100     1XA   0 -0.51300 -0.51300 DOCW N3      6
   3    20 1    19 1    18 1     9 1     0 0     0 0  -11.415200   -1.921100   13.971000     1XA   0  0.13820  0.13820 DOCW C1      7
   2     1 2     4 1     9 1     0 0     0 0     0 0   -9.559800   -3.603800   14.483200     1XA   0  0.61560  0.61560 DOCW C2      8
   2     7 1     8 1    10 2     0 0     0 0     0 0  -10.678600   -3.162100   13.579000     1XA   0 -0.12380 -0.12380 DOCW C3      9
   2     9 2    21 1    11 1     0 0     0 0     0 0  -10.973600   -3.890100   12.492100     1XA   0 -0.15000 -0.15000 DOCW C4     10
   2    10 1    22 1    12 2     0 0     0 0     0 0  -10.218600   -5.066700   12.168800     1XA   0 -0.15000 -0.15000 DOCW C5     11
   2     4 1    11 2    23 1     0 0     0 0     0 0   -9.201500   -5.444800   12.949800     1XA   0 -0.04100 -0.04100 DOCW C6     12
   2     4 1     6 2    14 1     0 0     0 0     0 0   -7.716100   -5.129800   14.833200     1XA   0  0.51000  0.51000 DOCW C7     13
   2     5 2    13 1    15 1     0 0     0 0     0 0   -6.875200   -3.992600   15.385200     1XA   0  0.38900  0.38900 DOCW C8     14
   3    14 1    26 1    25 1    24 1     0 0     0 0   -6.773800   -3.896000   16.881300     1XA   0  0.06100  0.06100 DOCW C9     15
  42     2 1     0 0     0 0     0 0     0 0     0 0   -5.114500   -1.756400   14.427400     1XA   0  0.40000  0.40000 DOCW H1     16
  42     3 1     0 0     0 0     0 0     0 0     0 0   -7.644400   -8.151400   14.982800     1XA   0  0.40000  0.40000 DOCW H2     17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.888900   -2.047400   14.950000     1XA   0  0.00000  0.00000 DOCW H3     18
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.202500   -1.671500   13.251700     1XA   0  0.00000  0.00000 DOCW H4     19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.730300   -1.068300   14.021000     1XA   0  0.00000  0.00000 DOCW H5     20
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.778600   -3.605200   11.821300     1XA   0  0.15000  0.15000 DOCW H6     21
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.467500   -5.617100   11.267100     1XA   0  0.15000  0.15000 DOCW H7     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.591500   -6.299000   12.674100     1XA   0  0.15000  0.15000 DOCW H8     23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.794000   -4.261900   17.199699     1XA   0  0.00000  0.00000 DOCW H9     24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.551200   -4.498400   17.359100     1XA   0  0.00000  0.00000 DOCW H10    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.896600   -2.858300   17.202801     1XA   0  0.00000  0.00000 DOCW H11    26
   31    [DODNOZ,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     7 1    12 1     0 0     0 0     0 0   -8.785900   -4.194500   14.897300     1XA   0 -0.41400 -0.41400 UNCH N1      1
  49     1 1     3 2     4 2     5 1     0 0     0 0   -7.696000   -4.571900   13.701300     1XA   0  1.33280  1.33280 UNCH S1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -6.817200   -3.435500   13.495900     1XA   0 -0.65000 -0.65000 UNCH O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -7.126900   -5.874600   13.980200     1XA   0 -0.65000 -0.65000 UNCH O2      4
   3     2 1     6 1    17 1    18 1     0 0     0 0   -8.627200   -4.695300   12.170300     1XA   0  0.10520  0.10520 UNCH C1      5
   3     5 1    19 1    20 1    21 1     0 0     0 0   -9.598100   -3.553300   11.957800     1XA   0  0.00000  0.00000 UNCH C2      6
  49     1 1     8 2     9 2    10 1     0 0     0 0   -8.198900   -3.299900   16.180300     1XA   0  1.33280  1.33280 UNCH S2      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -9.165900   -3.270900   17.260000     1XA   0 -0.65000 -0.65000 UNCH O3      8
  15     7 2     0 0     0 0     0 0     0 0     0 0   -6.855500   -3.742200   16.491800     1XA   0 -0.65000 -0.65000 UNCH O4      9
   3     7 1    11 1    22 1    23 1     0 0     0 0   -8.116500   -1.619800   15.559100     1XA   0  0.10520  0.10520 UNCH C3     10
   3    10 1    24 1    25 1    26 1     0 0     0 0   -9.459000   -1.102400   15.084400     1XA   0  0.00000  0.00000 UNCH C4     11
  49     1 1    13 2    14 2    15 1     0 0     0 0   -9.984300   -5.298100   15.240400     1XA   0  1.33280  1.33280 UNCH S3     12
  15    12 2     0 0     0 0     0 0     0 0     0 0  -11.128600   -4.578700   15.763600     1XA   0 -0.65000 -0.65000 UNCH O5     13
  15    12 2     0 0     0 0     0 0     0 0     0 0  -10.205500   -6.138800   14.080100     1XA   0 -0.65000 -0.65000 UNCH O6     14
   3    12 1    16 1    27 1    28 1     0 0     0 0   -9.291400   -6.345600   16.531900     1XA   0  0.10520  0.10520 UNCH C7     15
   3    15 1    29 1    30 1    31 1     0 0     0 0  -10.239000   -7.480700   16.875401     1XA   0  0.00000  0.00000 UNCH C8     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.119800   -5.665600   12.109500     1XA   0  0.00000  0.00000 UNCH H11    17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.875700   -4.682800   11.371800     1XA   0  0.00000  0.00000 UNCH H12    18
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.065100   -3.634600   10.971400     1XA   0  0.00000  0.00000 UNCH H21    19
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.396200   -3.558100   12.704900     1XA   0  0.00000  0.00000 UNCH H22    20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.088800   -2.586100   12.012000     1XA   0  0.00000  0.00000 UNCH H23    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.363300   -1.549000   14.775700     1XA   0  0.00000  0.00000 UNCH H31    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.764600   -1.009200   16.398300     1XA   0  0.00000  0.00000 UNCH H32    23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.846200   -1.694900   14.252500     1XA   0  0.00000  0.00000 UNCH H41    24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.366800   -0.065400   14.747500     1XA   0  0.00000  0.00000 UNCH H42    25
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.201700   -1.131900   15.887900     1XA   0  0.00000  0.00000 UNCH H43    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.110400   -5.745400   17.424000     1XA   0  0.00000  0.00000 UNCH H71    27
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.344800   -6.749300   16.165400     1XA   0  0.00000  0.00000 UNCH H72    28
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.202800   -7.096400   17.224300     1XA   0  0.00000  0.00000 UNCH H81    29
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.812700   -8.105000   17.666500     1XA   0  0.00000  0.00000 UNCH H82    30
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.427300   -8.116600   16.004700     1XA   0  0.00000  0.00000 UNCH H83    31
   22    [DODNUF,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     7 1    12 1     0 0     0 0     0 0   -8.325300   -3.739700   15.108000     1XA   0 -0.69600 -0.69600 UNCH N1      1
  49     1 1     3 2     4 2     5 1     0 0     0 0   -7.108100   -3.333300   14.098700     1XA   0  1.33280  1.33280 UNCH S1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -7.624500   -2.427000   13.097400     1XA   0 -0.65000 -0.65000 UNCH O11     3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -6.020700   -2.916000   14.960700     1XA   0 -0.65000 -0.65000 UNCH O12     4
   3     2 1     6 1    13 1    14 1     0 0     0 0   -6.616300   -4.862600   13.304000     1XA   0  0.10520  0.10520 UNCH C11     5
   3     5 1    15 1    16 1    17 1     0 0     0 0   -6.347100   -5.983000   14.287400     1XA   0  0.00000  0.00000 UNCH C12     6
  49     1 1     8 2     9 2    10 1     0 0     0 0   -9.829800   -4.175100   14.638800     1XA   0  1.33280  1.33280 UNCH S2      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -9.728400   -5.016700   13.468400     1XA   0 -0.65000 -0.65000 UNCH O21     8
  15     7 2     0 0     0 0     0 0     0 0     0 0  -10.467600   -4.667500   15.842600     1XA   0 -0.65000 -0.65000 UNCH O22     9
   3     7 1    11 1    18 1    19 1     0 0     0 0  -10.605900   -2.621000   14.196800     1XA   0  0.10520  0.10520 UNCH C21    10
   3    10 1    20 1    21 1    22 1     0 0     0 0  -12.083000   -2.809700   13.907700     1XA   0  0.00000  0.00000 UNCH C22    11
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.112100   -3.802900   16.095600     1XA   0  0.42000  0.42000 UNCH H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.705200   -4.631500   12.741700     1XA   0  0.00000  0.00000 UNCH H111   13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.386800   -5.141400   12.582100     1XA   0  0.00000  0.00000 UNCH H112   14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.583100   -5.695200   15.016400     1XA   0  0.00000  0.00000 UNCH H121   15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.993700   -6.873300   13.758000     1XA   0  0.00000  0.00000 UNCH H122   16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.250600   -6.257700   14.839700     1XA   0  0.00000  0.00000 UNCH H123   17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.106300   -2.226000   13.310600     1XA   0  0.00000  0.00000 UNCH H211   18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.469200   -1.933200   15.036300     1XA   0  0.00000  0.00000 UNCH H212   19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.541000   -1.855600   13.630000     1XA   0  0.00000  0.00000 UNCH H221   20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.610800   -3.198900   14.784200     1XA   0  0.00000  0.00000 UNCH H222   21
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.235500   -3.515600   13.085000     1XA   0  0.00000  0.00000 UNCH H223   22
   21    [DOJPAT,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     4 1    11 1     0 0     0 0  -10.905600   -4.476400   14.392900     1XA   0  1.08960  1.08960 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0  -12.020100   -5.119700   15.055100     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.086600   -3.616000   13.241500     1XA   0 -0.65000 -0.65000 UNCH O2      3
   3     1 1     5 1    12 1    13 1     0 0     0 0   -9.680900   -5.699600   13.993300     1XA   0  0.10520  0.10520 UNCH C1      4
   3     4 1     6 1    10 1    14 1     0 0     0 0   -8.334800   -5.034100   14.241100     1XA   0  0.00000  0.00000 UNCH C2      5
   3     5 1     7 1     9 1    15 1     0 0     0 0   -7.835300   -4.096900   13.118900     1XA   0  0.13800  0.13800 UNCH C3      6
   2     6 1     8 2    16 1     0 0     0 0     0 0   -6.348800   -3.822200   13.150900     1XA   0 -0.28800 -0.28800 UNCH C4      7
   2     7 2     9 1    17 1     0 0     0 0     0 0   -6.478500   -2.757800   13.966700     1XA   0 -0.28800 -0.28800 UNCH C5      8
   3     6 1     8 1    10 1    18 1     0 0     0 0   -7.982900   -2.885000   14.047800     1XA   0  0.13800  0.13800 UNCH C6      9
   3     5 1     9 1    11 1    19 1     0 0     0 0   -8.484900   -3.801900   15.185500     1XA   0  0.00000  0.00000 UNCH C7     10
   3     1 1    10 1    20 1    21 1     0 0     0 0   -9.936100   -3.604200   15.599200     1XA   0  0.10520  0.10520 UNCH C8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.814400   -6.037300   12.963300     1XA   0  0.00000  0.00000 UNCH H11    12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.827000   -6.539500   14.679200     1XA   0  0.00000  0.00000 UNCH H12    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.583500   -5.764700   14.566900     1XA   0  0.00000  0.00000 UNCH H2     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.366500   -4.063300   12.165900     1XA   0  0.00000  0.00000 UNCH H3     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.500600   -4.307600   12.676400     1XA   0  0.15000  0.15000 UNCH H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.775000   -2.054400   14.403400     1XA   0  0.15000  0.15000 UNCH H5     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.610300   -2.062400   13.699500     1XA   0  0.00000  0.00000 UNCH H6     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.820600   -3.817900   16.059000     1XA   0  0.00000  0.00000 UNCH H7     19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.127300   -4.074200   16.568701     1XA   0  0.00000  0.00000 UNCH H81    20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.238600   -2.555400   15.632000     1XA   0  0.00000  0.00000 UNCH H82    21
   28    [DONFOB,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     6 2     7 2     8 1     0 0     0 0   -6.082400   -2.290900   13.872100     1XA   0  1.56800  1.56800 CHGB S1      1
  49     4 1     9 2    10 2    11 1     0 0     0 0  -11.520000   -6.273100   13.414600     1XA   0  1.56800  1.56800 CHGB S2      2
  49     1 1    16 1     0 0     0 0     0 0     0 0   -6.239700   -3.037500   15.820600     1XA   0 -0.34800 -0.34800 CHGB S3      3
  49     2 1    15 1     0 0     0 0     0 0     0 0  -10.998100   -5.350900   15.239400     1XA   0 -0.34800 -0.34800 CHGB S4      4
  32    12 1    13 1    14 1    28 1     0 0     0 0   -7.111100   -5.529900   14.028900     1XA   0 -0.95900 -0.95900 CHGB N1      5
  15     1 2     0 0     0 0     0 0     0 0     0 0   -5.752700   -3.536200   13.178000     1XA   0 -0.81670 -0.81670 CHGB O1      6
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.426000   -1.796400   13.630600     1XA   0 -0.81670 -0.81670 CHGB O2      7
  18     1 1     0 0     0 0     0 0     0 0     0 0   -5.015000   -1.313600   13.974800     1XA   0 -0.81670 -0.81670 CHGB O3      8
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.467700   -5.780900   12.532500     1XA   0 -0.81670 -0.81670 CHGB O4      9
  15     2 2     0 0     0 0     0 0     0 0     0 0  -11.403600   -7.685700   13.755900     1XA   0 -0.81670 -0.81670 CHGB O5     10
  18     2 1     0 0     0 0     0 0     0 0     0 0  -12.861700   -5.775500   13.163800     1XA   0 -0.81670 -0.81670 CHGB O6     11
   3     5 1    17 1    18 1    19 1     0 0     0 0   -7.476100   -6.090400   12.675300     1XA   0  0.50300  0.50300 CHGB C1     12
   3     5 1    20 1    21 1    22 1     0 0     0 0   -6.327200   -6.477800   14.855900     1XA   0  0.50300  0.50300 CHGB C2     13
   3     5 1    15 1    16 1    23 1     0 0     0 0   -8.301100   -4.819000   14.690500     1XA   0  0.50300  0.50300 CHGB C3     14
   3     4 1    14 1    24 1    25 1     0 0     0 0   -9.265600   -5.871100   15.297200     1XA   0  0.23000  0.23000 CHGB C4     15
   3     3 1    14 1    26 1    27 1     0 0     0 0   -7.892900   -3.796100   15.798600     1XA   0  0.23000  0.23000 CHGB C5     16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.549200   -6.412600   12.191400     1XA   0  0.00000  0.00000 CHGB H1     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.140800   -6.945400   12.809600     1XA   0  0.00000  0.00000 CHGB H2     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.933400   -5.297100   12.079500     1XA   0  0.00000  0.00000 CHGB H3     19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.905000   -7.395100   14.994500     1XA   0  0.00000  0.00000 CHGB H4     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.393900   -6.696600   14.329700     1XA   0  0.00000  0.00000 CHGB H5     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.106200   -6.020900   15.821900     1XA   0  0.00000  0.00000 CHGB H6     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.775400   -4.255600   13.878800     1XA   0  0.00000  0.00000 CHGB H7     23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.015400   -6.074400   16.344200     1XA   0  0.00000  0.00000 CHGB H8     24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.179500   -6.837600   14.794800     1XA   0  0.00000  0.00000 CHGB H9     25
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.633100   -2.987200   15.811200     1XA   0  0.00000  0.00000 CHGB H10    26
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.972600   -4.271300   16.782600     1XA   0  0.00000  0.00000 CHGB H11    27
  44     5 1     0 0     0 0     0 0     0 0     0 0   -6.456900   -4.761200   13.742800     1XA   0  0.45000  0.45000 CHGB H12    28
   15    [DOSNOO,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     6 1     9 1     0 0     0 0     0 0   -8.538000   -3.572200   14.692500     1XA   0 -0.68130 -0.68130 DOPD N1      1
  49     1 1     3 1    14 2    15 2     0 0     0 0   -9.486300   -4.036100   15.991000     1XA   0  1.33900  1.33900 DOPD S2      2
   3     2 1     4 1     5 1     6 1     0 0     0 0   -8.231200   -5.293700   15.985400     1XA   0  0.09900  0.09900 DOPD C3      3
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.608600   -6.301200   16.173300     1XA   0  0.00000  0.00000 DOPD H31     4
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.404300   -5.063700   16.663601     1XA   0  0.00000  0.00000 DOPD H32     5
   3     1 1     3 1     7 1     8 1     0 0     0 0   -7.983900   -4.938900   14.507100     1XA   0  0.30700  0.30700 DOPD C4      6
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.562300   -5.544100   13.798500     1XA   0  0.00000  0.00000 DOPD H41     7
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.932500   -4.945500   14.206600     1XA   0  0.00000  0.00000 DOPD H42     8
   2     1 1    10 2    11 1     0 0     0 0     0 0   -9.019600   -2.848900   13.606700     1XA   0  0.86630  0.86630 DOPD C5      9
  15     9 2     0 0     0 0     0 0     0 0     0 0  -10.082400   -2.250100   13.586700     1XA   0 -0.57000 -0.57000 DOPD O6     10
  25     9 1    12 1    13 1     0 0     0 0     0 0   -8.163700   -2.786100   12.554500     1XA   0 -0.80000 -0.80000 DOPD N7     11
  43    11 1     0 0     0 0     0 0     0 0     0 0   -7.183400   -2.933900   12.734100     1XA   0  0.37000  0.37000 DOPD H71    12
  43    11 1     0 0     0 0     0 0     0 0     0 0   -8.411400   -2.095800   11.857900     1XA   0  0.37000  0.37000 DOPD H72    13
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.748400   -4.594100   15.568900     1XA   0 -0.65000 -0.65000 DOPD O8     14
  15     2 2     0 0     0 0     0 0     0 0     0 0   -9.309800   -3.134000   17.103100     1XA   0 -0.65000 -0.65000 DOPD O9     15
   18    [DOTNIJ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     0 0     0 0     0 0     0 0     0 0   -9.440400   -6.964600   12.422600     1XA   0 -0.38000 -0.38000 UNCH S1      1
  25     3 1     4 1    12 1     0 0     0 0     0 0   -8.886500   -4.235700   12.631100     1XA   0 -0.23700 -0.23700 UNCH N1      2
   2     1 2     2 1     8 1     0 0     0 0     0 0   -9.018500   -5.427600   11.906600     1XA   0  0.38000  0.38000 UNCH C1      3
   2     2 1     5 2    13 1     0 0     0 0     0 0   -8.885400   -4.234900   14.065800     1XA   0  0.11700  0.11700 UNCH C2      4
   2     4 2     6 1     9 1     0 0     0 0     0 0   -7.993000   -5.047200   14.780500     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     5 1     7 2    10 1     0 0     0 0     0 0   -7.992400   -5.045400   16.177799     1XA   0 -0.15000 -0.15000 UNCH C4      6
   2     6 2    11 1    14 1     0 0     0 0     0 0   -8.883200   -4.233300   16.875500     1XA   0 -0.15000 -0.15000 UNCH C5      7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.841300   -5.270400   10.828200     1XA   0  0.06000  0.06000 UNCH H1      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.271000   -5.673300   14.262400     1XA   0  0.15000  0.15000 UNCH H3      9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.293400   -5.676900   16.720400     1XA   0  0.15000  0.15000 UNCH H4     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.882300   -4.232700   17.962601     1XA   0  0.15000  0.15000 UNCH H5     11
   2     2 1    15 2    16 1     0 0     0 0     0 0   -8.755700   -3.044500   11.905000     1XA   0  0.38000  0.38000 UNCH C1C    12
   2     4 1    14 2    17 1     0 0     0 0     0 0   -9.776700   -3.421700   14.781000     1XA   0 -0.15000 -0.15000 UNCH C3C    13
   2     7 1    13 2    18 1     0 0     0 0     0 0   -9.775100   -3.421900   16.178301     1XA   0 -0.15000 -0.15000 UNCH C4C    14
  49    12 2     0 0     0 0     0 0     0 0     0 0   -8.333000   -1.507000   12.418700     1XA   0 -0.38000 -0.38000 UNCH S1C    15
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.934600   -3.202900   10.827100     1XA   0  0.06000  0.06000 UNCH H1C    16
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.499500   -2.796100   14.263300     1XA   0  0.15000  0.15000 UNCH H3C    17
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.473300   -2.789800   16.721300     1XA   0  0.15000  0.15000 UNCH H4C    18
   15    [DOTVEN,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     8 2     7 2     6 1     2 1     0 0     0 0   -9.576000   -5.811700   14.371500     1XA   0  1.62600  1.62600 DOTV S1      1
 201     1 1    13 1     3 1     0 0     0 0     0 0   -8.202300   -5.438600   13.540800     1XA   0 -0.79430 -0.79430 DOTV N2      2
   2     2 1     9 2     4 1     0 0     0 0     0 0   -7.973500   -4.147500   13.084000     1XA   0  0.74530  0.74530 DOTV C3      3
   3     3 1    15 1    12 1     5 1     0 0     0 0   -8.980900   -3.107700   13.482600     1XA   0  0.12200  0.12200 DOTV C4      4
   2     4 1    10 1     6 2     0 0     0 0     0 0   -9.593600   -3.351200   14.845300     1XA   0  0.43900  0.43900 DOTV C5      5
  25     1 1     5 2     0 0     0 0     0 0     0 0   -9.884500   -4.528300   15.301500     1XA   0 -0.63800 -0.63800 DOTV N6      6
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.618100   -5.924800   13.375800     1XA   0 -0.65000 -0.65000 DOTV O11     7
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.230100   -6.937800   15.207800     1XA   0 -0.65000 -0.65000 DOTV O12     8
  15     3 2     0 0     0 0     0 0     0 0     0 0   -7.021600   -3.908300   12.354300     1XA   0 -0.57000 -0.57000 DOTV O7      9
  25     5 1    14 1    11 1     0 0     0 0     0 0   -9.884500   -2.259300   15.622400     1XA   0 -0.85000 -0.85000 DOTV N8     10
  43    10 1     0 0     0 0     0 0     0 0     0 0  -10.110800   -2.470000   16.590900     1XA   0  0.40000  0.40000 DOTV H1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.490700   -2.128400   13.472200     1XA   0  0.00000  0.00000 DOTV H3     12
  45     2 1     0 0     0 0     0 0     0 0     0 0   -7.632900   -6.212800   13.220000     1XA   0  0.42000  0.42000 DOTV H4     13
  43    10 1     0 0     0 0     0 0     0 0     0 0   -9.372200   -1.394300   15.490300     1XA   0  0.40000  0.40000 DOTV H5     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.784900   -3.097700   12.738900     1XA   0  0.00000  0.00000 DOTV H2     15
   29    [DOTWOY,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.454400    1.558300    9.180400     1XA   0 -0.22730 -0.22730 UNCH CL1     1
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.626200    2.757100   11.846700     1XA   0 -0.22730 -0.22730 UNCH CL2     2
   3     4 1     5 1     6 1     7 1     0 0     0 0    0.446100    4.203300    9.671700     1XA   0  0.03200  0.03200 UNCH C1      3
   3     1 1     2 1     3 1     5 1     0 0     0 0    1.330600    3.045900   10.127500     1XA   0  0.45460  0.45460 UNCH C2      4
   3     3 1     4 1    19 1    20 1     0 0     0 0    1.970000    4.264300    9.535500     1XA   0 -0.20000 -0.20000 UNCH C3      5
   2     3 1    15 2    16 1     0 0     0 0     0 0   -0.169300    5.051200   10.730300     1XA   0  0.72000  0.72000 UNCH C4      6
   2     3 1     8 2    12 1     0 0     0 0     0 0   -0.365300    4.115600    8.376200     1XA   0 -0.03200 -0.03200 UNCH C1_     7
   2     7 2     9 1    21 1     0 0     0 0     0 0   -1.406000    3.182100    8.223600     1XA   0 -0.15000 -0.15000 UNCH C2_     8
   2     8 1    10 2    22 1     0 0     0 0     0 0   -2.164400    3.105900    7.047900     1XA   0 -0.15000 -0.15000 UNCH C3_     9
   2     9 2    11 1    17 1     0 0     0 0     0 0   -1.906900    3.976000    5.992600     1XA   0  0.08250  0.08250 UNCH C4_    10
   2    10 1    12 2    23 1     0 0     0 0     0 0   -0.892600    4.922400    6.129900     1XA   0 -0.15000 -0.15000 UNCH C5_    11
   2     7 1    11 2    24 1     0 0     0 0     0 0   -0.136900    4.994600    7.304500     1XA   0 -0.15000 -0.15000 UNCH C6_    12
   3    14 1    17 1    25 1    26 1     0 0     0 0   -3.596500    3.046700    4.593000     1XA   0  0.28000  0.28000 UNCH C7_    13
   3    13 1    27 1    28 1    29 1     0 0     0 0   -4.168900    3.258300    3.202900     1XA   0  0.00000  0.00000 UNCH C8_    14
  15     6 2     0 0     0 0     0 0     0 0     0 0    0.207800    6.176900   11.013200     1XA   0 -0.57000 -0.57000 UNCH O1     15
  16     6 1    18 1     0 0     0 0     0 0     0 0   -1.212200    4.469700   11.356900     1XA   0 -0.65000 -0.65000 UNCH O2     16
  16    10 1    13 1     0 0     0 0     0 0     0 0   -2.565900    4.012000    4.796000     1XA   0 -0.36250 -0.36250 UNCH O4_    17
  42    16 1     0 0     0 0     0 0     0 0     0 0   -1.508400    5.143000   12.004800     1XA   0  0.50000  0.50000 UNCH H2     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.416200    4.178000    8.551500     1XA   0  0.10000  0.10000 UNCH H31    19
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.513900    4.937100   10.189900     1XA   0  0.10000  0.10000 UNCH H32    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.637300    2.495700    9.037600     1XA   0  0.15000  0.15000 UNCH H2_    21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.947800    2.357300    6.996100     1XA   0  0.15000  0.15000 UNCH H3_    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.688900    5.614200    5.315900     1XA   0  0.15000  0.15000 UNCH H5_    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.637400    5.756000    7.379300     1XA   0  0.15000  0.15000 UNCH H6_    24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.187000    2.032100    4.660600     1XA   0  0.00000  0.00000 UNCH H71    25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.394200    3.181400    5.332500     1XA   0  0.00000  0.00000 UNCH H72    26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.967200    2.540000    2.996400     1XA   0  0.00000  0.00000 UNCH H81    27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -3.387800    3.147200    2.443400     1XA   0  0.00000  0.00000 UNCH H82    28
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.570200    4.272100    3.101400     1XA   0  0.00000  0.00000 UNCH H83    29
   17    [DOWDEY,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     6 1     0 0     0 0     0 0     0 0  -10.251300   -3.954500   12.468100     1XA   0 -0.30000 -0.30000 UNCH O1      1
   2     1 1     3 2     7 1     0 0     0 0     0 0   -9.533700   -2.946300   12.985100     1XA   0  0.65000  0.65000 UNCH C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -8.953700   -2.948100   14.133100     1XA   0 -0.62100 -0.62100 UNCH N1      3
   2     3 1     5 2     8 1     0 0     0 0     0 0   -9.047400   -4.078200   14.903200     1XA   0  0.27200  0.27200 UNCH C2      4
   2     4 2     6 1    10 1     0 0     0 0     0 0   -9.730100   -5.162000   14.497000     1XA   0  0.07940  0.07940 UNCH C3      5
   2     1 1     5 1    12 2     0 0     0 0     0 0  -10.379000   -5.090000   13.187600     1XA   0  0.70560  0.70560 UNCH C4      6
  25     2 1    13 1    14 1     0 0     0 0     0 0   -9.493700   -1.881500   12.150900     1XA   0 -0.85000 -0.85000 UNCH N2      7
  49     4 1     9 1     0 0     0 0     0 0     0 0   -8.251500   -4.105300   16.484301     1XA   0 -0.33100 -0.33100 UNCH S1      8
   3     8 1    15 1    16 1    17 1     0 0     0 0   -7.305200   -2.566500   16.443300     1XA   0  0.23000  0.23000 UNCH C5      9
   1     5 1    11 3     0 0     0 0     0 0     0 0   -9.871700   -6.364000   15.239800     1XA   0  0.49210  0.49210 UNCH C6     10
  24    10 3     0 0     0 0     0 0     0 0     0 0   -9.983600   -7.343600   15.853300     1XA   0 -0.55710 -0.55710 UNCH N3     11
  15     6 2     0 0     0 0     0 0     0 0     0 0  -11.032300   -6.029600   12.743900     1XA   0 -0.57000 -0.57000 UNCH O2     12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -9.242900   -1.007500   12.597700     1XA   0  0.40000  0.40000 UNCH H1     13
  43     7 1     0 0     0 0     0 0     0 0     0 0  -10.251500   -1.814300   11.482400     1XA   0  0.40000  0.40000 UNCH H2     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.730000   -2.477700   17.369101     1XA   0  0.00000  0.00000 UNCH H3     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.604600   -2.563300   15.603600     1XA   0  0.00000  0.00000 UNCH H4     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.971000   -1.702000   16.371000     1XA   0  0.00000  0.00000 UNCH H5     17
   17    [DOXXAP,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     8 1     7 2     2 1     0 0     0 0     0 0   -8.363000   -1.680000   13.814300     1XA   0  0.90600  0.90600 DOXX C1      1
   3     1 1    11 1     4 1     3 1     0 0     0 0   -8.382100   -3.167200   14.229500     1XA   0  0.39700  0.39700 DOXX C2      2
   3     2 1    13 1    12 1     5 1     0 0     0 0   -9.287800   -3.821500   13.197200     1XA   0  0.09900  0.09900 DOXX C3      3
  32     2 1    16 1    15 1    14 1     0 0     0 0   -8.966700   -3.297400   15.627700     1XA   0 -0.85300 -0.85300 DOXX N1      4
  31     3 1     9 1     6 2     0 0     0 0     0 0   -9.293700   -5.260400   13.493600     1XA   0  0.74100  0.74100 DOXX N2      5
  25     5 2    10 1     0 0     0 0     0 0     0 0   -8.851200   -6.019100   12.569300     1XA   0 -0.27000 -0.27000 DOXX N3      6
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.039700   -0.988600   14.639900     1XA   0 -0.90000 -0.90000 DOXX O1      7
  18     1 1     0 0     0 0     0 0     0 0     0 0   -7.717300   -1.389100   12.785500     1XA   0 -0.90000 -0.90000 DOXX O2      8
  18     5 1     0 0     0 0     0 0     0 0     0 0   -9.720700   -5.617900   14.650900     1XA   0 -0.63300 -0.63300 DOXX O3      9
  16     6 1    17 1     0 0     0 0     0 0     0 0   -8.894000   -7.355000   13.004600     1XA   0 -0.33700 -0.33700 DOXX O4     10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.378900   -3.603100   14.263600     1XA   0  0.00000  0.00000 DOXX H1     11
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.930600   -3.670100   12.172100     1XA   0  0.00000  0.00000 DOXX H2     12
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.324400   -3.470100   13.259000     1XA   0  0.00000  0.00000 DOXX H3     13
  44     4 1     0 0     0 0     0 0     0 0     0 0   -9.566800   -2.446200   15.707700     1XA   0  0.45000  0.45000 DOXX H4     14
  44     4 1     0 0     0 0     0 0     0 0     0 0   -9.506000   -4.168800   15.756800     1XA   0  0.45000  0.45000 DOXX H5     15
  44     4 1     0 0     0 0     0 0     0 0     0 0   -8.247600   -3.179000   16.343399     1XA   0  0.45000  0.45000 DOXX H6     16
  42    10 1     0 0     0 0     0 0     0 0     0 0   -8.583700   -7.844100   12.221200     1XA   0  0.40000  0.40000 DOXX H7     17
   17    [DOXZOF,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    11 1     2 1     0 0     0 0     0 0     0 0  -11.308000   -2.570500   12.847700     1XA   0 -0.33700 -0.33700 DOXZ O1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0  -11.614100   -3.682200   13.640300     1XA   0 -0.51300 -0.51300 DOXZ N1      2
   2     2 2    10 1     4 1     0 0     0 0     0 0  -10.546800   -4.152100   14.179200     1XA   0  0.31080  0.31080 DOXZ C1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0  -10.312500   -5.342900   15.123900     1XA   0  0.16100  0.16100 DOXZ C2      4
   2     4 1    10 1     6 2     0 0     0 0     0 0   -8.871400   -4.897700   15.030900     1XA   0 -0.10800 -0.10800 DOXZ C21     5
   2     5 2    14 1     7 1     0 0     0 0     0 0   -7.581300   -5.137300   15.432600     1XA   0 -0.15000 -0.15000 DOXZ C3      6
   2     6 1    15 1     8 2     0 0     0 0     0 0   -6.591200   -4.272400   14.944000     1XA   0 -0.15000 -0.15000 DOXZ C4      7
   2     7 2    16 1     9 1     0 0     0 0     0 0   -6.913300   -3.202000   14.075700     1XA   0 -0.15000 -0.15000 DOXZ C5      8
   2     8 1    17 1    10 2     0 0     0 0     0 0   -8.232300   -2.975100   13.678800     1XA   0 -0.15000 -0.15000 DOXZ C6      9
   2     3 1     5 1     9 2     0 0     0 0     0 0   -9.156200   -3.848200   14.184900     1XA   0  0.08620  0.08620 DOXZ C61    10
  42     1 1     0 0     0 0     0 0     0 0     0 0  -12.184100   -2.314500   12.504100     1XA   0  0.40000  0.40000 DOXZ H1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.798800   -5.240800   16.098200     1XA   0  0.00000  0.00000 DOXZ H2     12
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.558300   -6.314200   14.685500     1XA   0  0.00000  0.00000 DOXZ H2_    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.334300   -5.957000   16.097500     1XA   0  0.15000  0.15000 DOXZ H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.553900   -4.425100   15.236600     1XA   0  0.15000  0.15000 DOXZ H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.121100   -2.549500   13.714800     1XA   0  0.15000  0.15000 DOXZ H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.510500   -2.165900   13.016500     1XA   0  0.15000  0.15000 DOXZ H6     17
   20    [DOZFON,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  56    10 1     0 0     0 0     0 0     0 0     0 0    1.777100   -3.115900    3.363700     1XA   0 -0.34000 -0.34000 DOZF F1      1
  56    10 1     0 0     0 0     0 0     0 0     0 0    1.891100   -3.977500    1.335500     1XA   0 -0.34000 -0.34000 DOZF F2      2
  15     9 2     0 0     0 0     0 0     0 0     0 0    0.403800   -1.663000    0.445400     1XA   0 -0.57000 -0.57000 DOZF O1      3
  18     8 1     0 0     0 0     0 0     0 0     0 0    4.072700   -2.673700    1.165800     1XA   0 -0.52000 -0.52000 DOZF O2      4
  15     8 2     0 0     0 0     0 0     0 0     0 0    3.348000   -1.067000    2.486300     1XA   0 -0.52000 -0.52000 DOZF O3      5
  25    20 1     9 1     7 1     0 0     0 0     0 0    0.430800   -0.901500    2.592100     1XA   0 -0.18300 -0.18300 DOZF N1      6
  32     6 1    13 1    12 1    11 1     0 0     0 0   -0.339900    0.222700    2.108800     1XA   0 -0.70300 -0.70300 DOZF N2      7
  31     4 1     5 2    10 1     0 0     0 0     0 0    3.211600   -2.149300    1.881500     1XA   0  0.79980  0.79980 DOZF N3      8
   2     3 2     6 1    10 1     0 0     0 0     0 0    0.850500   -1.791200    1.587600     1XA   0  0.56900  0.56900 DOZF C1      9
   3     1 1     2 1     8 1     9 1     0 0     0 0    1.869300   -2.820200    2.036800     1XA   0  0.98120  0.98120 DOZF C2     10
   3     7 1    16 1    15 1    14 1     0 0     0 0   -1.603500    0.282400    2.907800     1XA   0  0.50300  0.50300 DOZF C3     11
   3     7 1    19 1    18 1    17 1     0 0     0 0    0.518000    1.450800    2.174000     1XA   0  0.50300  0.50300 DOZF C4     12
  44     7 1     0 0     0 0     0 0     0 0     0 0   -0.579300    0.031700    1.109600     1XA   0  0.45000  0.45000 DOZF H2     13
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.201000    1.112200    2.521700     1XA   0  0.00000  0.00000 DOZF H31    14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.141400   -0.660000    2.770400     1XA   0  0.00000  0.00000 DOZF H32    15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.351600    0.444400    3.959800     1XA   0  0.00000  0.00000 DOZF H33    16
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.797900    1.633500    3.215400     1XA   0  0.00000  0.00000 DOZF H41    17
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.400600    1.286500    1.549700     1XA   0  0.00000  0.00000 DOZF H42    18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.068200    2.284600    1.779400     1XA   0  0.00000  0.00000 DOZF H43    19
  43     6 1     0 0     0 0     0 0     0 0     0 0    0.980200   -0.782700    3.451700     1XA   0  0.37000  0.37000 DOZF H1     20
   15    [DOZNIP,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     5 1     0 0     0 0     0 0     0 0     0 0   -9.253800   -3.730900   18.286301     1XA   0 -0.52000 -0.52000 DOZN O1      1
  15     5 2     0 0     0 0     0 0     0 0     0 0  -10.623800   -5.347500   17.669001     1XA   0 -0.52000 -0.52000 DOZN O2      2
  18    11 1     0 0     0 0     0 0     0 0     0 0   -7.020700   -3.790800   11.088100     1XA   0 -0.52000 -0.52000 DOZN O3      3
  15    11 2     0 0     0 0     0 0     0 0     0 0   -8.182200   -5.634600   11.434800     1XA   0 -0.52000 -0.52000 DOZN O4      4
  31     1 1     2 2     6 1     0 0     0 0     0 0   -9.638100   -4.615700   17.514000     1XA   0  1.04400  1.04400 DOZN N1      5
  25     5 1    15 1    12 1     0 0     0 0     0 0   -8.804100   -5.009600   16.545200     1XA   0 -0.50000 -0.50000 DOZN N2      6
  25    12 2     8 1     0 0     0 0     0 0     0 0   -9.196100   -2.858700   15.379400     1XA   0 -0.65000 -0.65000 DOZN N3      7
  25     7 1    13 2     0 0     0 0     0 0     0 0   -9.274500   -2.545900   14.054900     1XA   0 -0.65000 -0.65000 DOZN N4      8
 201    13 1    12 1     0 0     0 0     0 0     0 0   -8.810500   -4.677500   14.222600     1XA   0 -0.96670 -0.96670 DOZN N5      9
  25    14 1    13 1    11 1     0 0     0 0     0 0   -8.984400   -3.651900   11.988700     1XA   0 -0.50000 -0.50000 DOZN N6     10
  31     3 1     4 2    10 1     0 0     0 0     0 0   -7.982400   -4.419700   11.546200     1XA   0  1.04400  1.04400 DOZN N7     11
   2     6 1     7 2     9 1     0 0     0 0     0 0   -8.944900   -4.178600   15.459800     1XA   0  0.72930  0.72930 DOZN C1     12
   2     8 2     9 1    10 1     0 0     0 0     0 0   -8.996700   -3.668700   13.363700     1XA   0  0.72930  0.72930 DOZN C2     13
  43    10 1     0 0     0 0     0 0     0 0     0 0   -8.939100   -2.689800   11.698400     1XA   0  0.40000  0.40000 DOZN H1     14
  43     6 1     0 0     0 0     0 0     0 0     0 0   -8.928600   -5.954200   16.226200     1XA   0  0.40000  0.40000 DOZN H2     15
   22    [DUBNET,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    11 2     0 0     0 0     0 0     0 0     0 0   -8.065500   -5.060700   12.131900     1XA   0 -0.57000 -0.57000 UNCH O1      1
  15    12 2     0 0     0 0     0 0     0 0     0 0   -7.845300   -2.033600   15.460100     1XA   0 -0.57000 -0.57000 UNCH O2      2
  25     5 1     6 1    11 1     0 0     0 0     0 0   -9.749400   -4.024800   13.376900     1XA   0 -0.36010 -0.36010 UNCH N1      3
  25    11 1    12 1    13 1     0 0     0 0     0 0   -7.693200   -3.140800   13.409000     1XA   0 -0.42010 -0.42010 UNCH N2      4
  25     3 1     9 1    12 1     0 0     0 0     0 0   -9.679100   -3.059300   14.438500     1XA   0 -0.36010 -0.36010 UNCH N3      5
   3     3 1     7 1    10 1    14 1     0 0     0 0  -10.560300   -5.136800   13.911700     1XA   0  0.43830  0.43830 UNCH C1      6
   2     6 1     8 2    15 1     0 0     0 0     0 0   -9.768100   -5.778300   15.035100     1XA   0 -0.28820 -0.28820 UNCH C2      7
   2     7 2     9 1    16 1     0 0     0 0     0 0   -9.702300   -4.874500   16.028900     1XA   0 -0.28820 -0.28820 UNCH C3      8
   3     5 1     8 1    10 1    17 1     0 0     0 0  -10.451800   -3.644700   15.552300     1XA   0  0.43830  0.43830 UNCH C4      9
   3     6 1     9 1    18 1    19 1     0 0     0 0  -11.567500   -4.348900   14.764200     1XA   0  0.00000  0.00000 UNCH C5     10
   2     1 2     3 1     4 1     0 0     0 0     0 0   -8.459900   -4.152600   12.848700     1XA   0  0.69000  0.69000 UNCH C6     11
   2     2 2     4 1     5 1     0 0     0 0     0 0   -8.349300   -2.631800   14.520900     1XA   0  0.69000  0.69000 UNCH C7     12
   3     4 1    20 1    21 1    22 1     0 0     0 0   -6.264900   -3.078200   13.257600     1XA   0  0.30010  0.30010 UNCH C8     13
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.959600   -5.804200   13.148500     1XA   0  0.00000  0.00000 UNCH H1     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.301900   -6.750700   15.001200     1XA   0  0.15000  0.15000 UNCH H2     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.172000   -4.965500   16.964100     1XA   0  0.15000  0.15000 UNCH H3     16
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.750100   -2.925000   16.314100     1XA   0  0.00000  0.00000 UNCH H4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.171600   -3.652200   14.170600     1XA   0  0.00000  0.00000 UNCH H51    18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.225300   -4.976200   15.378200     1XA   0  0.00000  0.00000 UNCH H52    19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.808900   -3.829000   13.910400     1XA   0  0.00000  0.00000 UNCH H81    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.991200   -3.293500   12.221200     1XA   0  0.00000  0.00000 UNCH H82    21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.903500   -2.087700   13.547000     1XA   0  0.00000  0.00000 UNCH H83    22
   20    [DUDMUK,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     7 1     6 1     2 1     0 0     0 0     0 0   -1.795100    0.504300    9.412600     1XA   0 -0.48700 -0.48700 DUDM N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -1.961800    0.627900    8.062100     1XA   0 -0.50300 -0.50300 DUDM N2      2
   2     2 2     8 1     4 1     0 0     0 0     0 0   -2.676400    1.645500    7.678700     1XA   0  0.60000  0.60000 DUDM C3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -3.244100    2.604000    8.490900     1XA   0 -0.21100 -0.21100 DUDM N4      4
  25     4 2     6 1     0 0     0 0     0 0     0 0   -2.880600    2.680700    9.687500     1XA   0 -0.24600 -0.24600 DUDM N5      5
   3     1 1     5 1    20 1     9 1     0 0     0 0   -1.842300    1.751500   10.191800     1XA   0  0.51600  0.51600 DUDM C6      6
   3     1 1    12 1    11 1    10 1     0 0     0 0   -0.700300   -0.373100    9.811000     1XA   0  0.55000  0.55000 DUDM C7      7
   3     3 1    15 1    14 1    13 1     0 0     0 0   -2.942100    1.843400    6.212300     1XA   0  0.06100  0.06100 DUDM C8      8
   3     6 1    18 1    17 1    16 1     0 0     0 0   -2.177800    1.519200   11.667900     1XA   0  0.00000  0.00000 DUDM C9      9
  16     7 1    19 1     0 0     0 0     0 0     0 0    0.517200    0.111800    9.277200     1XA   0 -0.68000 -0.68000 DUDM O10    10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.596900   -0.497800   10.891400     1XA   0  0.00000  0.00000 DUDM H71    11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.868500   -1.376100    9.402100     1XA   0  0.00000  0.00000 DUDM H72    12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.549400    2.815100    5.899500     1XA   0  0.00000  0.00000 DUDM H81    13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.463200    1.056900    5.622800     1XA   0  0.00000  0.00000 DUDM H82    14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -4.020600    1.820300    6.031900     1XA   0  0.00000  0.00000 DUDM H83    15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.378600    0.994500   12.198500     1XA   0  0.00000  0.00000 DUDM H91    16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.330500    2.475500   12.182000     1XA   0  0.00000  0.00000 DUDM H92    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -3.103200    0.942100   11.777100     1XA   0  0.00000  0.00000 DUDM H93    18
  42    10 1     0 0     0 0     0 0     0 0     0 0    0.242100    0.386200    8.382200     1XA   0  0.40000  0.40000 DUDM H10    19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.881700    2.277600   10.120800     1XA   0  0.00000  0.00000 DUDM H1     20
   17    [DUGMUN,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1    12 1     0 0     0 0     0 0     0 0    1.969900    1.920900    9.728300     1XA   0 -0.33700 -0.33700 DUGM O1      1
  25     1 1     4 2     0 0     0 0     0 0     0 0    0.705500    2.008300    9.129900     1XA   0 -0.51300 -0.51300 DUGM N1      2
  24     5 3     0 0     0 0     0 0     0 0     0 0    0.759400   -0.860000   11.056600     1XA   0 -0.55710 -0.55710 DUGM N2      3
   2     2 2     5 1     6 1     0 0     0 0     0 0   -0.083600    1.020400    9.448200     1XA   0  0.46880  0.46880 DUGM C1      4
   1     3 3     4 1     0 0     0 0     0 0     0 0    0.416000   -0.007000   10.343700     1XA   0  0.45210  0.45210 DUGM C2      5
   2     4 1     7 2    11 1     0 0     0 0     0 0   -1.470300    0.912300    8.927200     1XA   0  0.08620  0.08620 DUGM C3      6
   2     6 2     8 1    13 1     0 0     0 0     0 0   -1.947900    1.908500    8.061900     1XA   0 -0.15000 -0.15000 DUGM C4      7
   2     7 1     9 2    14 1     0 0     0 0     0 0   -3.246300    1.840500    7.552000     1XA   0 -0.15000 -0.15000 DUGM C5      8
   2     8 2    10 1    15 1     0 0     0 0     0 0   -4.077600    0.778700    7.901400     1XA   0 -0.15000 -0.15000 DUGM C6      9
   2     9 1    11 2    16 1     0 0     0 0     0 0   -3.613500   -0.216100    8.760000     1XA   0 -0.15000 -0.15000 DUGM C7     10
   2     6 1    10 2    17 1     0 0     0 0     0 0   -2.314800   -0.153000    9.273300     1XA   0 -0.15000 -0.15000 DUGM C8     11
  42     1 1     0 0     0 0     0 0     0 0     0 0    2.424800    2.717500    9.394100     1XA   0  0.40000  0.40000 DUGM H1     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.315000    2.746600    7.776200     1XA   0  0.15000  0.15000 DUGM H4     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.608000    2.617000    6.882000     1XA   0  0.15000  0.15000 DUGM H5     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.088700    0.726100    7.504100     1XA   0  0.15000  0.15000 DUGM H6     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.264600   -1.044400    9.031400     1XA   0  0.15000  0.15000 DUGM H7     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.992000   -0.949700    9.940000     1XA   0  0.15000  0.15000 DUGM H8     17
   19    [DUGWIL01,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     4 2     7 1     8 1     0 0     0 0   -0.868800    0.186900    9.898100     1XA   0  1.33280  1.33280 UNCH S1      1
  49     5 2     6 2     7 1     9 1     0 0     0 0   -0.742000    1.316900    7.234900     1XA   0  1.33280  1.33280 UNCH S2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.448600   -0.340000    9.616800     1XA   0 -0.65000 -0.65000 UNCH O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.803500   -0.610300   10.668800     1XA   0 -0.65000 -0.65000 UNCH O2      4
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.017900    2.442100    7.785900     1XA   0 -0.65000 -0.65000 UNCH O3      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.651400    1.528800    6.123900     1XA   0 -0.65000 -0.65000 UNCH O4      6
  25     1 1     2 1    10 1     0 0     0 0     0 0   -1.620200    0.598100    8.462800     1XA   0 -0.63170 -0.63170 UNCH N1      7
   3     1 1    11 1    12 1    13 1     0 0     0 0   -0.677100    1.742800   10.751500     1XA   0  0.10520  0.10520 UNCH C1      8
   3     2 1    14 1    15 1    16 1     0 0     0 0    0.414400    0.064000    6.709700     1XA   0  0.10520  0.10520 UNCH C2      9
   3     7 1    17 1    18 1    19 1     0 0     0 0   -3.014400    1.061900    8.563500     1XA   0  0.35570  0.35570 UNCH C3     10
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.324100    1.519300   11.761500     1XA   0  0.00000  0.00000 UNCH H1     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.063700    2.359900   10.246100     1XA   0  0.00000  0.00000 UNCH H2     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.643500    2.245200   10.811200     1XA   0  0.00000  0.00000 UNCH H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.781700    0.352100    5.721200     1XA   0  0.00000  0.00000 UNCH H4     14
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.259000    0.016000    7.394600     1XA   0  0.00000  0.00000 UNCH H5     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.106000   -0.892400    6.635700     1XA   0  0.00000  0.00000 UNCH H6     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.534100    0.624600    9.420500     1XA   0  0.00000  0.00000 UNCH H7     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.058100    2.150900    8.661000     1XA   0  0.00000  0.00000 UNCH H8     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.577800    0.748400    7.678900     1XA   0  0.00000  0.00000 UNCH H9     19
   18    [DUJHEV,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     5 1     6 1     0 0     0 0   -2.080600    3.512600    8.737900     1XA   0  1.33400  1.33400 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.968000    4.260100    9.975900     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -2.819700    4.073400    7.622900     1XA   0 -0.65000 -0.65000 UNCH O2      3
   2     5 2     8 1    12 1     0 0     0 0     0 0   -0.077800    1.875700    8.142900     1XA   0 -0.04100 -0.04100 UNCH C1      4
   2     1 1     4 2    13 1     0 0     0 0     0 0   -0.501300    3.140500    8.195800     1XA   0 -0.16700 -0.16700 UNCH C2      5
   2     1 1     7 2    14 1     0 0     0 0     0 0   -2.768700    1.987700    9.108000     1XA   0 -0.16700 -0.16700 UNCH C3      6
   2     6 2     8 1    15 1     0 0     0 0     0 0   -2.072800    0.858800    8.945800     1XA   0 -0.04100 -0.04100 UNCH C4      7
  25     4 1     7 1     9 1     0 0     0 0     0 0   -0.771200    0.719800    8.485700     1XA   0 -0.27800 -0.27800 UNCH N1      8
   2     8 1    10 1    11 2     0 0     0 0     0 0   -0.109900   -0.520600    8.344800     1XA   0  0.56900  0.56900 UNCH C5      9
   3     9 1    16 1    17 1    18 1     0 0     0 0   -0.875200   -1.768100    8.720800     1XA   0  0.06100  0.06100 UNCH C6     10
  15     9 2     0 0     0 0     0 0     0 0     0 0    1.049300   -0.626000    7.933500     1XA   0 -0.57000 -0.57000 UNCH O3     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.940200    1.709700    7.787600     1XA   0  0.15000  0.15000 UNCH H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.127900    3.968000    7.902400     1XA   0  0.15000  0.15000 UNCH H2     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.784600    1.989100    9.475600     1XA   0  0.15000  0.15000 UNCH H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.592300   -0.058700    9.206600     1XA   0  0.15000  0.15000 UNCH H4     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.760700   -1.876800    8.089100     1XA   0  0.00000  0.00000 UNCH H61    16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.237700   -2.643400    8.559500     1XA   0  0.00000  0.00000 UNCH H62    17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.149100   -1.742700    9.778700     1XA   0  0.00000  0.00000 UNCH H63    18
   35    [DUJMEA,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     7 1    11 1    13 1     0 0     0 0   -1.814300    0.483000    7.945500     1XA   0  0.73000  0.73000 UNCH C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0   -1.415100   -0.634000    7.108300     1XA   0 -0.56000 -0.56000 UNCH O1      2
   3     2 1     4 1    22 1    23 1     0 0     0 0    0.001900   -0.824800    7.018900     1XA   0  0.28000  0.28000 UNCH C2      3
   3     3 1     5 1    24 1    25 1     0 0     0 0    0.773700    0.432200    6.602800     1XA   0  0.27000  0.27000 UNCH C3      4
  26     4 1     6 1     7 1     0 0     0 0     0 0    0.524900    1.525100    7.550800     1XA   0 -0.81000 -0.81000 UNCH N1      5
   3     5 1    26 1    27 1    28 1     0 0     0 0    1.296100    2.714800    7.210000     1XA   0  0.27000  0.27000 UNCH C100    6
   3     1 1     5 1     8 1    18 1     0 0     0 0   -0.933300    1.802300    7.571600     1XA   0  0.55000  0.55000 UNCH C4      7
  16     7 1     9 1     0 0     0 0     0 0     0 0   -1.316200    2.361900    6.294000     1XA   0 -0.56000 -0.56000 UNCH O2      8
   3     8 1    10 1    29 1    30 1     0 0     0 0   -2.713900    2.632100    6.255500     1XA   0  0.28000  0.28000 UNCH C5      9
   3     9 1    11 1    31 1    32 1     0 0     0 0   -3.513100    1.341600    6.424700     1XA   0  0.27000  0.27000 UNCH C6     10
  26     1 1    10 1    12 1     0 0     0 0     0 0   -3.277800    0.741800    7.746700     1XA   0 -0.81000 -0.81000 UNCH N2     11
   3    11 1    33 1    34 1    35 1     0 0     0 0   -4.101700   -0.458000    7.897100     1XA   0  0.27000  0.27000 UNCH C200   12
   2     1 1    14 2    15 1     0 0     0 0     0 0   -1.579600    0.104300    9.404700     1XA   0 -0.04000 -0.04000 UNCH C7     13
   2    13 2    17 1    19 1     0 0     0 0     0 0   -1.416100   -1.100700   10.068900     1XA   0 -0.15000 -0.15000 UNCH C8     14
  16    13 1    16 1     0 0     0 0     0 0     0 0   -1.561100    1.124700   10.320800     1XA   0 -0.28000 -0.28000 UNCH O3     15
   2    15 1    17 2    20 1     0 0     0 0     0 0   -1.361300    0.569800   11.542000     1XA   0 -0.01000 -0.01000 UNCH C9     16
   2    14 1    16 2    21 1     0 0     0 0     0 0   -1.265500   -0.796800   11.442000     1XA   0 -0.15000 -0.15000 UNCH C10    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.124600    2.575700    8.328200     1XA   0  0.00000  0.00000 UNCH H4     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.413400   -2.077000    9.604700     1XA   0  0.15000  0.15000 UNCH H8     19
  41    16 1     0 0     0 0     0 0     0 0     0 0   -1.316000    1.265400   12.368100     1XA   0  0.15000  0.15000 UNCH H9     20
  41    17 1     0 0     0 0     0 0     0 0     0 0   -1.114400   -1.487400   12.259200     1XA   0  0.15000  0.15000 UNCH H10    21
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.386300   -1.214900    7.967200     1XA   0  0.00000  0.00000 UNCH H21    22
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.168300   -1.609000    6.272500     1XA   0  0.00000  0.00000 UNCH H22    23
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.842900    0.189700    6.584600     1XA   0  0.00000  0.00000 UNCH H31    24
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.483900    0.718700    5.583900     1XA   0  0.00000  0.00000 UNCH H32    25
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.368400    2.503900    7.290100     1XA   0  0.00000  0.00000 UNCH H11    26
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.101100    3.077600    6.194700     1XA   0  0.00000  0.00000 UNCH H12    27
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.084400    3.526900    7.914300     1XA   0  0.00000  0.00000 UNCH H13    28
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.935600    3.075800    5.279600     1XA   0  0.00000  0.00000 UNCH H51    29
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.971500    3.374200    7.020800     1XA   0  0.00000  0.00000 UNCH H52    30
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.242000    0.636500    5.628300     1XA   0  0.00000  0.00000 UNCH H61    31
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.576800    1.582600    6.311900     1XA   0  0.00000  0.00000 UNCH H62    32
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.853600   -1.239900    7.170800     1XA   0  0.00000  0.00000 UNCH H21_   33
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.160400   -0.205700    7.763200     1XA   0  0.00000  0.00000 UNCH H22_   34
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.027200   -0.880200    8.903500     1XA   0  0.00000  0.00000 UNCH H23_   35
   12    [DUKVAG,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 1     6 1     0 0     0 0     0 0     0 0   -0.942100    1.498400    9.437100     1XA   0 -0.13300 -0.13300 DUKV S1      1
  31     8 1     6 2     3 1     0 0     0 0     0 0   -1.985500   -0.405400    8.171300     1XA   0 -0.39700 -0.39700 DUKV N1      2
  25     2 1     7 2     0 0     0 0     0 0     0 0   -2.386700    0.702300    7.446700     1XA   0 -0.29110 -0.29110 DUKV N2      3
  25    10 1     9 1     6 1     0 0     0 0     0 0   -0.731400   -1.115300   10.045700     1XA   0 -0.73200 -0.73200 DUKV N3      4
  25    12 1    11 1     7 1     0 0     0 0     0 0   -2.066300    3.030400    7.550100     1XA   0 -0.88400 -0.88400 DUKV N4      5
   2     1 1     2 2     4 1     0 0     0 0     0 0   -1.217700   -0.190800    9.241000     1XA   0  0.82500  0.82500 DUKV C1      6
   2     1 1     3 2     5 1     0 0     0 0     0 0   -1.888300    1.783700    8.009400     1XA   0  0.46210  0.46210 DUKV C2      7
  44     2 1     0 0     0 0     0 0     0 0     0 0   -2.254600   -1.350700    7.905100     1XA   0  0.45000  0.45000 DUKV H1      8
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.159700   -0.797100   10.818800     1XA   0  0.45000  0.45000 DUKV H31     9
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.918800   -2.094100    9.886700     1XA   0  0.45000  0.45000 DUKV H32    10
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.869000    3.836200    8.135600     1XA   0  0.40000  0.40000 DUKV H41    11
  43     5 1     0 0     0 0     0 0     0 0     0 0   -2.775100    3.199800    6.841000     1XA   0  0.40000  0.40000 DUKV H42    12
   28    [DUKWUB,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     5 1     6 2    15 1     0 0     0 0    2.178100    0.520900    5.944500     1XA   0  1.37850  1.37850 DUKV S1      1
  16    14 1    27 1     0 0     0 0     0 0     0 0    0.654500   -0.213700   10.202500     1XA   0 -0.68000 -0.68000 DUKV O51     2
  16    10 1    14 1     0 0     0 0     0 0     0 0    1.602000   -1.451900    8.476100     1XA   0 -0.56000 -0.56000 DUKV O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.484400    1.874300    6.350300     1XA   0 -0.65000 -0.65000 DUKV O11     4
  16     1 1    28 1     0 0     0 0     0 0     0 0    2.893200    0.339100    4.507200     1XA   0 -0.68370 -0.68370 DUKV O12     5
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.822000    0.039700    5.822600     1XA   0 -0.65000 -0.65000 DUKV O13     6
  16    11 1    25 1     0 0     0 0     0 0     0 0    5.074200   -0.373800    9.109100     1XA   0 -0.68000 -0.68000 DUKV O21     7
  16    12 1    26 1     0 0     0 0     0 0     0 0    4.476200   -1.817900   11.470100     1XA   0 -0.68000 -0.68000 DUKV O31     8
  26    13 1    16 1    17 1     0 0     0 0     0 0    1.714800   -2.034800   12.218300     1XA   0 -0.99000 -0.99000 DUKV N1      9
   3     3 1    11 1    15 1    20 1     0 0     0 0    2.773000   -0.632400    8.330800     1XA   0  0.28000  0.28000 DUKV C1     10
   3     7 1    10 1    12 1    22 1     0 0     0 0    3.902400   -1.185300    9.209900     1XA   0  0.28000  0.28000 DUKV C2     11
   3     8 1    11 1    13 1    23 1     0 0     0 0    3.438600   -1.229400   10.668400     1XA   0  0.28000  0.28000 DUKV C3     12
   3     9 1    12 1    14 1    21 1     0 0     0 0    2.144600   -2.049300   10.797300     1XA   0  0.27000  0.27000 DUKV C4     13
   3     2 1     3 1    13 1    24 1     0 0     0 0    1.090300   -1.503200    9.801500     1XA   0  0.56000  0.56000 DUKV C5     14
   3     1 1    10 1    18 1    19 1     0 0     0 0    3.182500   -0.634900    6.862300     1XA   0  0.10520  0.10520 DUKV C11    15
  43     9 1     0 0     0 0     0 0     0 0     0 0    1.379200   -1.085300   12.419200     1XA   0  0.36000  0.36000 DUKV H11    16
  43     9 1     0 0     0 0     0 0     0 0     0 0    0.881400   -2.617800   12.314100     1XA   0  0.36000  0.36000 DUKV H12    17
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.216400   -0.304200    6.723700     1XA   0  0.00000  0.00000 DUKV H112   18
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.041900   -1.618900    6.403900     1XA   0  0.00000  0.00000 DUKV H111   19
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.541900    0.395400    8.639000     1XA   0  0.00000  0.00000 DUKV H1     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.374500   -3.090300   10.536500     1XA   0  0.00000  0.00000 DUKV H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.181000   -2.196400    8.886900     1XA   0  0.00000  0.00000 DUKV H2     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.303000   -0.207100   11.044800     1XA   0  0.00000  0.00000 DUKV H3     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.219100   -2.167700    9.802200     1XA   0  0.00000  0.00000 DUKV H5     24
  42     7 1     0 0     0 0     0 0     0 0     0 0    5.635900   -0.645300    9.865200     1XA   0  0.40000  0.40000 DUKV H21    25
  42     8 1     0 0     0 0     0 0     0 0     0 0    4.025600   -2.052700   12.309200     1XA   0  0.40000  0.40000 DUKV H31    26
  42     2 1     0 0     0 0     0 0     0 0     0 0   -0.118300   -0.023200    9.640400     1XA   0  0.40000  0.40000 DUKV H51    27
  42     5 1     0 0     0 0     0 0     0 0     0 0    3.227100    1.218200    4.225400     1XA   0  0.50000  0.50000 DUKV H120   28
   24    [DULTIN,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     3 1     0 0     0 0     0 0     0 0     0 0   -2.744500    0.733900    5.623900     1XA   0 -0.23000 -0.23000 DUKZ BR1     1
   3     3 1     9 1    10 1    11 1     0 0     0 0   -1.117200    1.044300    8.004700     1XA   0  0.25790  0.25790 DUKZ C1      2
   3     1 1     2 1     4 1    13 1     0 0     0 0   -1.994000    0.029800    7.289600     1XA   0  0.23000  0.23000 DUKZ C2      3
   3     3 1     5 1    14 1    15 1     0 0     0 0   -3.119900   -0.231900    8.282200     1XA   0  0.27000  0.27000 DUKZ C3      4
  26     4 1     6 1     9 1     0 0     0 0     0 0   -3.347500    1.046300    8.995900     1XA   0 -0.74960 -0.74960 DUKZ N1      5
   3     5 1     7 1    16 1    17 1     0 0     0 0   -3.519600    0.841300   10.440500     1XA   0  0.27000  0.27000 DUKZ C5      6
   3     6 1     8 1    18 1    19 1     0 0     0 0   -2.125400    0.620700   11.018200     1XA   0  0.00000  0.00000 DUKZ C6      7
   3     7 1     9 1    11 1    20 1     0 0     0 0   -1.211900    1.364900   10.065900     1XA   0  0.25790  0.25790 DUKZ C7      8
   3     2 1     5 1     8 1    21 1     0 0     0 0   -2.082500    1.827800    8.895800     1XA   0  0.20960  0.20960 DUKZ C8      9
   3     2 1    12 1    22 1    23 1     0 0     0 0   -0.085200    1.789900    7.167200     1XA   0  0.28000  0.28000 DUKZ C9     10
  16     2 1     8 1     0 0     0 0     0 0     0 0   -0.463900    0.459200    9.192600     1XA   0 -0.51580 -0.51580 DUKZ O1     11
  16    10 1    24 1     0 0     0 0     0 0     0 0    0.844900    2.471500    8.014400     1XA   0 -0.68000 -0.68000 DUKZ O2     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.455000   -0.882300    7.017200     1XA   0  0.00000  0.00000 DUKZ H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.800600   -1.028500    8.966500     1XA   0  0.00000  0.00000 DUKZ H3     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -4.047300   -0.573500    7.810300     1XA   0  0.00000  0.00000 DUKZ H31    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.207600    0.023400   10.680900     1XA   0  0.00000  0.00000 DUKZ H5     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.950900    1.755300   10.868100     1XA   0  0.00000  0.00000 DUKZ H51    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.874500   -0.444800   11.062800     1XA   0  0.00000  0.00000 DUKZ H6     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.061500    1.025500   12.033400     1XA   0  0.00000  0.00000 DUKZ H61    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.554500    2.118700   10.509000     1XA   0  0.00000  0.00000 DUKZ H7     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.183800    2.904200    8.745000     1XA   0  0.00000  0.00000 DUKZ H8     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.488500    1.098100    6.541900     1XA   0  0.00000  0.00000 DUKZ H9     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.548000    2.541000    6.521100     1XA   0  0.00000  0.00000 DUKZ H91    23
  42    12 1     0 0     0 0     0 0     0 0     0 0    1.177700    1.795300    8.636500     1XA   0  0.40000  0.40000 DUKZ H21    24
   26    [DUMHIC,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1    12 1     0 0     0 0     0 0     0 0    8.673400    9.329200    1.188300     1XA   0 -0.56000 -0.56000 DULY O1      1
   3     1 1     3 1    15 1    16 1     0 0     0 0    9.332500    9.312700   -0.080400     1XA   0  0.28000  0.28000 DULY C2      2
   3     2 1     4 1     7 1    17 1     0 0     0 0   10.116600    8.033000   -0.338700     1XA   0  0.28000  0.28000 DULY C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    9.245100    6.952600   -0.678000     1XA   0 -0.43000 -0.43000 DULY O3      4
   2     4 1     6 2     8 1     0 0     0 0     0 0    9.897300    5.834200   -0.278400     1XA   0  0.68000  0.68000 DULY C34     5
  49     5 2     0 0     0 0     0 0     0 0     0 0    9.431000    4.318800   -0.687900     1XA   0 -0.38000 -0.38000 DULY S1      6
   3     3 1     8 1     9 1    18 1     0 0     0 0   10.867200    7.486300    0.852700     1XA   0  0.28000  0.28000 DULY C4      7
  16     5 1     7 1     0 0     0 0     0 0     0 0   10.967400    6.096800    0.512000     1XA   0 -0.43000 -0.43000 DULY O4      8
   3     7 1    10 1    12 1    19 1     0 0     0 0   10.112200    7.652700    2.182500     1XA   0  0.28000  0.28000 DULY C5      9
  16     9 1    11 1     0 0     0 0     0 0     0 0   10.942000    7.392500    3.330400     1XA   0 -0.56000 -0.56000 DULY O5     10
   3    10 1    20 1    21 1    22 1     0 0     0 0   11.313900    6.029500    3.482600     1XA   0  0.28000  0.28000 DULY C51    11
   3     1 1     9 1    13 1    23 1     0 0     0 0    9.574100    9.094100    2.272900     1XA   0  0.56000  0.56000 DULY C6     12
  16    12 1    14 1     0 0     0 0     0 0     0 0   10.653400   10.034500    2.260600     1XA   0 -0.56000 -0.56000 DULY O6     13
   3    13 1    24 1    25 1    26 1     0 0     0 0   10.244500   11.309500    2.739200     1XA   0  0.28000  0.28000 DULY C61    14
  41     2 1     0 0     0 0     0 0     0 0     0 0    8.554100    9.434800   -0.841100     1XA   0  0.00000  0.00000 DULY H21    15
  41     2 1     0 0     0 0     0 0     0 0     0 0    9.991800   10.185500   -0.146400     1XA   0  0.00000  0.00000 DULY H22    16
  41     3 1     0 0     0 0     0 0     0 0     0 0   10.778900    8.178900   -1.201500     1XA   0  0.00000  0.00000 DULY H3     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   11.876700    7.905900    0.922900     1XA   0  0.00000  0.00000 DULY H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.256700    6.964800    2.219300     1XA   0  0.00000  0.00000 DULY H5     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   12.082600    5.757500    2.755200     1XA   0  0.00000  0.00000 DULY H511   20
  41    11 1     0 0     0 0     0 0     0 0     0 0   10.445800    5.369700    3.392500     1XA   0  0.00000  0.00000 DULY H512   21
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.740600    5.904900    4.481800     1XA   0  0.00000  0.00000 DULY H513   22
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.017800    9.194700    3.213200     1XA   0  0.00000  0.00000 DULY H6     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.928900   11.243000    3.784800     1XA   0  0.00000  0.00000 DULY H611   24
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.435000   11.715200    2.125100     1XA   0  0.00000  0.00000 DULY H612   25
  41    14 1     0 0     0 0     0 0     0 0     0 0   11.099800   11.987800    2.678400     1XA   0  0.00000  0.00000 DULY H613   26
   30    [DUMPAC,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     4 1     0 0     0 0     0 0     0 0    3.890100    1.291400    3.435000     1XA   0 -0.51580 -0.51580 UNCH O1      1
   3     1 1     3 1    17 1    18 1     0 0     0 0    3.519500    2.301800    2.461300     1XA   0  0.25790  0.25790 UNCH C2      2
   3     2 1     4 1     5 1     6 1     0 0     0 0    3.498300    3.390500    3.571900     1XA   0  0.00000  0.00000 UNCH C3      3
   3     1 1     3 1    19 1    20 1     0 0     0 0    4.338500    2.335100    4.342200     1XA   0  0.25790  0.25790 UNCH C4      4
   3     3 1     7 1    21 1    22 1     0 0     0 0    4.122200    4.745000    3.192400     1XA   0  0.27000  0.27000 UNCH C5      5
   3     3 1    12 1    23 1    24 1     0 0     0 0    2.045900    3.533600    4.103100     1XA   0  0.27000  0.27000 UNCH C6      6
  26     5 1     8 1     9 1     0 0     0 0     0 0    5.461700    4.633400    2.592900     1XA   0 -0.53300 -0.53300 UNCH N7      7
   3     7 1    25 1    26 1    27 1     0 0     0 0    6.516200    5.103300    3.487500     1XA   0  0.27000  0.27000 UNCH C8      8
  31     7 1    10 1    11 2     0 0     0 0     0 0    5.570000    5.031700    1.274700     1XA   0  1.03300  1.03300 UNCH N9      9
  18     9 1     0 0     0 0     0 0     0 0     0 0    4.588700    4.815000    0.558100     1XA   0 -0.52000 -0.52000 UNCH O10    10
  15     9 2     0 0     0 0     0 0     0 0     0 0    6.640200    5.532500    0.923600     1XA   0 -0.52000 -0.52000 UNCH O11    11
  26     6 1    13 1    14 1     0 0     0 0     0 0    1.829500    4.604900    5.103600     1XA   0 -0.53300 -0.53300 UNCH N12    12
   3    12 1    28 1    29 1    30 1     0 0     0 0    0.405000    4.956400    5.142500     1XA   0  0.27000  0.27000 UNCH C13    13
  31    12 1    15 1    16 2     0 0     0 0     0 0    2.361500    4.316400    6.344500     1XA   0  1.03300  1.03300 UNCH N14    14
  18    14 1     0 0     0 0     0 0     0 0     0 0    1.579100    4.045900    7.257100     1XA   0 -0.52000 -0.52000 UNCH O15    15
  15    14 2     0 0     0 0     0 0     0 0     0 0    3.590300    4.384100    6.412200     1XA   0 -0.52000 -0.52000 UNCH O16    16
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.287300    2.373100    1.685900     1XA   0  0.00000  0.00000 UNCH H21    17
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.562200    2.071900    1.983400     1XA   0  0.00000  0.00000 UNCH H22    18
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.038100    2.108700    5.367800     1XA   0  0.00000  0.00000 UNCH H41    19
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.427100    2.435500    4.304200     1XA   0  0.00000  0.00000 UNCH H42    20
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.423300    5.285500    2.538900     1XA   0  0.00000  0.00000 UNCH H51    21
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.183300    5.385000    4.081300     1XA   0  0.00000  0.00000 UNCH H52    22
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.671300    2.574100    4.487900     1XA   0  0.00000  0.00000 UNCH H61    23
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.423800    3.766500    3.226800     1XA   0  0.00000  0.00000 UNCH H62    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.508100    6.195100    3.587900     1XA   0  0.00000  0.00000 UNCH H81    25
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.401200    4.672800    4.489000     1XA   0  0.00000  0.00000 UNCH H82    26
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.507800    4.788900    3.141100     1XA   0  0.00000  0.00000 UNCH H83    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.232100    4.107100    5.417900     1XA   0  0.00000  0.00000 UNCH H131   28
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.075700    5.323100    4.163100     1XA   0  0.00000  0.00000 UNCH H132   29
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.221000    5.777400    5.846300     1XA   0  0.00000  0.00000 UNCH H133   30
   24    [DUPHEB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1    11 1     0 0     0 0     0 0     0 0    4.206100    3.185400    4.618400     1XA   0 -0.33100 -0.33100 UNCH S1      1
  57     6 1     0 0     0 0     0 0     0 0     0 0    0.873600    0.006500    1.463100     1XA   0 -0.17700 -0.17700 UNCH CL1     2
   2     4 2    12 1    16 1     0 0     0 0     0 0    5.316800    2.483700    2.367900     1XA   0  0.05440  0.05440 UNCH C1      3
   2     1 1     3 2    13 1     0 0     0 0     0 0    4.246100    2.194200    3.134700     1XA   0  0.20100  0.20100 UNCH C2      4
   2     6 2    10 1    13 1     0 0     0 0     0 0    2.566300    0.339200    3.589500     1XA   0  0.10000  0.10000 UNCH C3      5
   2     2 1     5 2     7 1     0 0     0 0     0 0    1.428500   -0.319200    3.071600     1XA   0  0.17700  0.17700 UNCH C4      6
   2     6 1     8 2    17 1     0 0     0 0     0 0    0.714800   -1.251900    3.830600     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     7 2     9 1    18 1     0 0     0 0     0 0    1.119800   -1.543700    5.129900     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     8 1    10 2    19 1     0 0     0 0     0 0    2.235100   -0.904600    5.663400     1XA   0 -0.15000 -0.15000 UNCH C7      9
   2     5 1     9 2    20 1     0 0     0 0     0 0    2.947900    0.029200    4.901800     1XA   0 -0.15000 -0.15000 UNCH C8     10
   3     1 1    21 1    22 1    23 1     0 0     0 0    2.503500    3.797300    4.540400     1XA   0  0.23000  0.23000 UNCH C9     11
  31     3 1    14 1    15 2     0 0     0 0     0 0    5.547700    1.860800    1.091200     1XA   0  0.83560  0.83560 UNCH N1     12
  25     4 1     5 1    24 1     0 0     0 0     0 0    3.228200    1.311000    2.795300     1XA   0 -0.60000 -0.60000 UNCH N2     13
  18    12 1     0 0     0 0     0 0     0 0     0 0    4.678300    1.123000    0.607500     1XA   0 -0.52000 -0.52000 UNCH O1     14
  15    12 2     0 0     0 0     0 0     0 0     0 0    6.626500    2.132400    0.550300     1XA   0 -0.52000 -0.52000 UNCH O2     15
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.111700    3.177700    2.597400     1XA   0  0.15000  0.15000 UNCH H1     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.156100   -1.750300    3.413200     1XA   0  0.15000  0.15000 UNCH H5     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.569000   -2.268600    5.724000     1XA   0  0.15000  0.15000 UNCH H6     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.558700   -1.132800    6.676600     1XA   0  0.15000  0.15000 UNCH H7     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.823800    0.483700    5.354000     1XA   0  0.15000  0.15000 UNCH H8     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.358600    4.544900    5.325000     1XA   0  0.00000  0.00000 UNCH H19    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.307800    4.269300    3.573500     1XA   0  0.00000  0.00000 UNCH H29    22
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.786100    2.989500    4.703000     1XA   0  0.00000  0.00000 UNCH H39    23
  43    13 1     0 0     0 0     0 0     0 0     0 0    3.259500    0.995200    1.816600     1XA   0  0.40000  0.40000 UNCH H2     24
   23    [DUPTAJ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     6 1     5 1     2 1     0 0     0 0     0 0    1.428500    1.457000    3.634300     1XA   0  0.31720  0.31720 DUPT N1      1
   2     1 1    15 1     3 2     0 0     0 0     0 0    0.422800    0.667800    3.139700     1XA   0 -0.30160 -0.30160 DUPT C2      2
   2     2 2    16 1     4 1     0 0     0 0     0 0   -0.721500    0.974500    3.846900     1XA   0 -0.15000 -0.15000 DUPT C3      3
   2     3 1    17 1     5 2     0 0     0 0     0 0   -0.375700    1.951400    4.817900     1XA   0 -0.15000 -0.15000 DUPT C4      4
   2     1 1     4 2    18 1     0 0     0 0     0 0    0.971100    2.216900    4.679500     1XA   0 -0.30160 -0.30160 DUPT C5      5
  49     1 1     9 1     8 2     7 2     0 0     0 0    3.065400    1.320600    3.188700     1XA   0  1.29500  1.29500 DUPT S6      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    3.683600    2.579200    3.561000     1XA   0 -0.65000 -0.65000 DUPT O7      7
  15     6 2     0 0     0 0     0 0     0 0     0 0    3.064700    0.830800    1.823100     1XA   0 -0.65000 -0.65000 DUPT O8      8
   2     6 1    14 1    10 2     0 0     0 0     0 0    3.671000    0.044400    4.257000     1XA   0 -0.00900 -0.00900 DUPT C9      9
   2     9 2    19 1    11 1     0 0     0 0     0 0    3.622600   -1.288400    3.837300     1XA   0 -0.15000 -0.15000 DUPT C10    10
   2    10 1    20 1    12 2     0 0     0 0     0 0    4.103700   -2.289700    4.680400     1XA   0 -0.15000 -0.15000 DUPT C11    11
   2    11 2    21 1    13 1     0 0     0 0     0 0    4.635100   -1.957800    5.927900     1XA   0 -0.15000 -0.15000 DUPT C12    12
   2    12 1    22 1    14 2     0 0     0 0     0 0    4.693200   -0.624100    6.336100     1XA   0 -0.15000 -0.15000 DUPT C13    13
   2     9 1    13 2    23 1     0 0     0 0     0 0    4.214500    0.383900    5.499600     1XA   0 -0.15000 -0.15000 DUPT C14    14
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.597000   -0.025700    2.326700     1XA   0  0.15000  0.15000 DUPT H2     15
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.699600    0.537000    3.687800     1XA   0  0.15000  0.15000 DUPT H3     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.038400    2.405200    5.544800     1XA   0  0.15000  0.15000 DUPT H4     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.627600    2.886200    5.221100     1XA   0  0.15000  0.15000 DUPT H5     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.220600   -1.555400    2.862200     1XA   0  0.15000  0.15000 DUPT H10    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.070600   -3.329900    4.364400     1XA   0  0.15000  0.15000 DUPT H11    20
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.012400   -2.741100    6.581600     1XA   0  0.15000  0.15000 DUPT H12    21
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.117700   -0.371500    7.305100     1XA   0  0.15000  0.15000 DUPT H13    22
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.274200    1.421500    5.821300     1XA   0  0.15000  0.15000 DUPT H14    23
   20    [DURDID,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     8 1     4 1     2 2     0 0     0 0     0 0    4.944300   -1.628600    8.408600     1XA   0 -0.17420 -0.17420 UNCH C1      1
   2     1 2    11 1     3 1     0 0     0 0     0 0    5.143500   -2.438000    9.449100     1XA   0 -0.28820 -0.28820 UNCH C2      2
   3     2 1     7 1     6 1     5 1     0 0     0 0    5.342600   -1.630900   10.698400     1XA   0  0.23720  0.23720 UNCH C3      3
   3     1 1    14 1    13 1    12 1     0 0     0 0    4.699200   -1.847000    6.971000     1XA   0  0.13820  0.13820 UNCH C4      4
   3     3 1    17 1    16 1    15 1     0 0     0 0    6.739700   -1.787000   11.285300     1XA   0  0.00000  0.00000 UNCH C5      5
   3     3 1    20 1    19 1    18 1     0 0     0 0    4.233700   -1.843600   11.721100     1XA   0  0.00000  0.00000 UNCH C6      6
  31     3 1     9 1     8 2     0 0     0 0     0 0    5.218500   -0.249200   10.164100     1XA   0  0.53400  0.53400 UNCH N1      7
  31     1 1     7 2    10 1     0 0     0 0     0 0    4.994800   -0.265000    8.876300     1XA   0  0.66900  0.66900 UNCH N2      8
  18     7 1     0 0     0 0     0 0     0 0     0 0    5.318100    0.807400   10.874500     1XA   0 -0.63300 -0.63300 UNCH O1      9
  18     8 1     0 0     0 0     0 0     0 0     0 0    4.851500    0.799100    8.190200     1XA   0 -0.63300 -0.63300 UNCH O2     10
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.160800   -3.519000    9.408200     1XA   0  0.15000  0.15000 UNCH H21    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.682400   -2.916100    6.735400     1XA   0  0.00000  0.00000 UNCH H41    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.735100   -1.424200    6.671200     1XA   0  0.00000  0.00000 UNCH H42    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.486000   -1.384600    6.366600     1XA   0  0.00000  0.00000 UNCH H43    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.892900   -1.114300   12.136900     1XA   0  0.00000  0.00000 UNCH H51    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.518200   -1.558400   10.547500     1XA   0  0.00000  0.00000 UNCH H52    16
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.904500   -2.811800   11.636700     1XA   0  0.00000  0.00000 UNCH H53    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.347600   -1.171800   12.579600     1XA   0  0.00000  0.00000 UNCH H61    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.242300   -2.871900   12.099700     1XA   0  0.00000  0.00000 UNCH H62    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.242700   -1.654900   11.291100     1XA   0  0.00000  0.00000 UNCH H63    20
   32    [DUTHIJ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    13 1     6 1     2 2     0 0     0 0     0 0    6.586400    0.065900   12.816000     1XA   0  0.08250  0.08250 DUTH C2      1
   2     1 2    18 1     3 1     0 0     0 0     0 0    6.534200   -1.156000   12.146200     1XA   0 -0.15000 -0.15000 DUTH C3      2
   2     2 1    19 1     4 2     0 0     0 0     0 0    7.195500   -1.308400   10.926600     1XA   0 -0.15000 -0.15000 DUTH C4      3
   2     3 2    20 1     5 1     0 0     0 0     0 0    7.907900   -0.240900   10.379500     1XA   0 -0.15000 -0.15000 DUTH C5      4
   2     4 1    21 1     6 2     0 0     0 0     0 0    7.969300    0.978000   11.055700     1XA   0 -0.15000 -0.15000 DUTH C6      5
   2     1 1     5 2    14 1     0 0     0 0     0 0    7.321300    1.126200   12.280000     1XA   0  0.08250  0.08250 DUTH C7      6
   3    23 1    22 1    14 1     8 1     0 0     0 0    7.053100    2.281400   14.268400     1XA   0  0.28000  0.28000 DUTH C9      7
   3     7 1    15 1    13 1     9 1     0 0     0 0    5.743400    1.497000   14.463700     1XA   0  0.66500  0.66500 DUTH C10     8
   2     8 1    17 2    16 1     0 0     0 0     0 0    5.479700    1.437900   15.952200     1XA   0  0.60380  0.60380 DUTH C11     9
   3    26 1    25 1    16 1    11 1     0 0     0 0    4.704500    2.030400   18.026600     1XA   0  0.48950  0.48950 DUTH C13    10
   3    10 1    28 1    27 1    17 1     0 0     0 0    5.417100    0.666700   18.109501     1XA   0  0.48950  0.48950 DUTH C14    11
   3    32 1    31 1    30 1    15 1     0 0     0 0    3.494500    1.453800   13.614700     1XA   0  0.28000  0.28000 DUTH C17    12
  16     1 1     8 1     0 0     0 0     0 0     0 0    5.891200    0.146600   13.993600     1XA   0 -0.36250 -0.36250 DUTH O1     13
  16     6 1     7 1     0 0     0 0     0 0     0 0    7.445100    2.342400   12.894700     1XA   0 -0.36250 -0.36250 DUTH O8     14
  16     8 1    12 1     0 0     0 0     0 0     0 0    4.663900    2.230600   13.847800     1XA   0 -0.56000 -0.56000 DUTH O16    15
  25     9 1    10 1    24 1     0 0     0 0     0 0    4.826400    2.385400   16.606199     1XA   0 -0.79390 -0.79390 DUTH N12    16
  31     9 2    11 1    29 1     0 0     0 0     0 0    5.849200    0.428900   16.724400     1XA   0 -0.79390 -0.79390 DUTH N15    17
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.970200   -1.989100   12.556500     1XA   0  0.15000  0.15000 DUTH H3     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    7.150700   -2.257200   10.396000     1XA   0  0.15000  0.15000 DUTH H4     19
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.417200   -0.358400    9.425300     1XA   0  0.15000  0.15000 DUTH H5     20
  41     5 1     0 0     0 0     0 0     0 0     0 0    8.529300    1.806600   10.629200     1XA   0  0.15000  0.15000 DUTH H6     21
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.935200    3.315500   14.611700     1XA   0  0.00000  0.00000 DUTH H91    22
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.877200    1.832000   14.838200     1XA   0  0.00000  0.00000 DUTH H92    23
  43    16 1     0 0     0 0     0 0     0 0     0 0    4.457500    3.186300   16.096399     1XA   0  0.45000  0.45000 DUTH H12    24
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.199300    2.789600   18.638000     1XA   0  0.00000  0.00000 DUTH H131   25
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.647700    1.957100   18.296400     1XA   0  0.00000  0.00000 DUTH H132   26
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.291300    0.699900   18.764999     1XA   0  0.00000  0.00000 DUTH H141   27
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.739000   -0.131300   18.423300     1XA   0  0.00000  0.00000 DUTH H142   28
  44    17 1     0 0     0 0     0 0     0 0     0 0    6.319900   -0.377900   16.320299     1XA   0  0.45000  0.45000 DUTH H15    29
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.162800    0.955100   14.530100     1XA   0  0.00000  0.00000 DUTH H171   30
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.669900    0.719300   12.824000     1XA   0  0.00000  0.00000 DUTH H172   31
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.701200    2.128200   13.280900     1XA   0  0.00000  0.00000 DUTH H173   32
   23    [DUVHUX10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1    14 1     0 0     0 0     0 0     0 0    1.240000    0.960800    1.973700     1XA   0 -0.10100 -0.10100 UNCH S1      1
  49     1 1    12 1     0 0     0 0     0 0     0 0    0.150700   -0.694200    2.405400     1XA   0 -0.14100 -0.14100 UNCH S2      2
  49    12 2     0 0     0 0     0 0     0 0     0 0    1.054300   -3.441500    1.650200     1XA   0 -0.38000 -0.38000 UNCH S3      3
  25     6 2     9 1     0 0     0 0     0 0     0 0    4.142000    2.732100   -2.270000     1XA   0 -0.62000 -0.62000 UNCH N1      4
  25     7 2     8 1     0 0     0 0     0 0     0 0    3.813300    5.547200   -2.307100     1XA   0 -0.62000 -0.62000 UNCH N2      5
   2     4 2     7 1    10 1     0 0     0 0     0 0    3.281700    3.356900   -1.427500     1XA   0  0.33840  0.33840 UNCH C1      6
   2     5 2     6 1    16 1     0 0     0 0     0 0    3.129200    4.741800   -1.456000     1XA   0  0.16000  0.16000 UNCH C2      7
   2     5 1     9 2    17 1     0 0     0 0     0 0    4.666100    4.909400   -3.137700     1XA   0  0.16000  0.16000 UNCH C3      8
   2     4 1     8 2    18 1     0 0     0 0     0 0    4.826200    3.534800   -3.119100     1XA   0  0.16000  0.16000 UNCH C4      9
   2     6 1    11 2    19 1     0 0     0 0     0 0    2.514100    2.528100   -0.485900     1XA   0 -0.17840 -0.17840 UNCH C5     10
   2    10 2    14 1    20 1     0 0     0 0     0 0    2.632700    1.189900   -0.402100     1XA   0 -0.15000 -0.15000 UNCH C6     11
   2     2 1     3 2    13 1     0 0     0 0     0 0    1.083600   -1.785100    1.391500     1XA   0  0.50660  0.50660 UNCH C7     12
   2    12 1    14 2    15 1     0 0     0 0     0 0    1.824600   -1.038700    0.319800     1XA   0 -0.12380 -0.12380 UNCH C8     13
   2     1 1    11 1    13 2     0 0     0 0     0 0    1.912600    0.298600    0.502900     1XA   0  0.10100  0.10100 UNCH C9     14
   3    13 1    21 1    22 1    23 1     0 0     0 0    2.349000   -1.823100   -0.849200     1XA   0  0.13820  0.13820 UNCH C10    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.445500    5.255700   -0.788800     1XA   0  0.15000  0.15000 UNCH H2     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.222400    5.536900   -3.824700     1XA   0  0.15000  0.15000 UNCH H3     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.514900    3.036700   -3.792100     1XA   0  0.15000  0.15000 UNCH H4     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.820600    3.070700    0.148900     1XA   0  0.15000  0.15000 UNCH H5     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.341200    0.709500   -1.075300     1XA   0  0.15000  0.15000 UNCH H6     20
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.632700   -1.195000   -1.697500     1XA   0  0.00000  0.00000 UNCH H101   21
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.584500   -2.507700   -1.232300     1XA   0  0.00000  0.00000 UNCH H102   22
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.228400   -2.405500   -0.556000     1XA   0  0.00000  0.00000 UNCH H103   23
   17    [DUVXIB,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    13 1     6 1     2 1     0 0     0 0     0 0    2.826600    1.440600    7.813800     1XA   0 -0.49000 -0.49000 DUVX N1      1
   2     1 1    10 2     3 1     0 0     0 0     0 0    3.024800    1.889800    9.106500     1XA   0  0.69000  0.69000 DUVX C2      2
  25     2 1    11 1     4 1     0 0     0 0     0 0    2.526800    1.103500   10.139100     1XA   0 -0.42310 -0.42310 DUVX N3      3
   2     3 1     9 2     5 1     0 0     0 0     0 0    1.868400   -0.071000    9.817700     1XA   0  0.35180  0.35180 DUVX C4      4
   2     4 1     7 2     6 1     0 0     0 0     0 0    1.685300   -0.496300    8.494700     1XA   0  0.20280  0.20280 DUVX C5      5
   2     1 1     5 1    12 2     0 0     0 0     0 0    2.186200    0.289500    7.394000     1XA   0  0.71600  0.71600 DUVX C6      6
  25     5 2     8 1     0 0     0 0     0 0     0 0    1.019600   -1.659600    8.474400     1XA   0 -0.70680 -0.70680 DUVX N7      7
  25     7 1    17 1     9 1     0 0     0 0     0 0    0.838100   -1.870900    9.792200     1XA   0  0.56600  0.56600 DUVX N8      8
  25     4 2     8 1     0 0     0 0     0 0     0 0    1.323100   -0.955400   10.656200     1XA   0 -0.70680 -0.70680 DUVX N9      9
  15     2 2     0 0     0 0     0 0     0 0     0 0    3.624500    2.950000    9.279000     1XA   0 -0.57000 -0.57000 DUVX O2     10
   3     3 1    16 1    15 1    14 1     0 0     0 0    2.695500    1.508600   11.522300     1XA   0  0.30010  0.30010 DUVX C3     11
  15     6 2     0 0     0 0     0 0     0 0     0 0    2.078100    0.005700    6.205400     1XA   0 -0.57000 -0.57000 DUVX O6     12
  43     1 1     0 0     0 0     0 0     0 0     0 0    3.197600    2.029400    7.083400     1XA   0  0.37000  0.37000 DUVX H1     13
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.261600    0.737900   12.054800     1XA   0  0.00000  0.00000 DUVX H13    14
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.234900    2.456100   11.602800     1XA   0  0.00000  0.00000 DUVX H23    15
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.710100    1.627100   11.983600     1XA   0  0.00000  0.00000 DUVX H33    16
  43     8 1     0 0     0 0     0 0     0 0     0 0    0.348200   -2.698900   10.126000     1XA   0  0.27000  0.27000 DUVX H8     17
   22    [DUWGAD,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     7 1     3 1     2 1     0 0     0 0     0 0    5.978200    5.221800    1.692100     1XA   0  0.67120  0.67120 DUWG P1      1
  57     1 1     0 0     0 0     0 0     0 0     0 0    6.359600    3.158000    1.721100     1XA   0 -0.21120 -0.21120 DUWG CL1     2
  26     1 1     5 1     4 1     0 0     0 0     0 0    7.483600    5.991700    1.583900     1XA   0 -0.65100 -0.65100 DUWG N1      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    7.713600    6.916600    0.484300     1XA   0  0.27000  0.27000 DUWG C11     4
   3     3 1    14 1    13 1     6 1     0 0     0 0    8.055400    6.451900    2.840200     1XA   0  0.27000  0.27000 DUWG C2      5
   3     5 1    16 1    15 1     7 1     0 0     0 0    7.403900    5.607500    3.923600     1XA   0  0.50300  0.50300 DUWG C3      6
  32     1 1     6 1     9 1     8 1     0 0     0 0    5.940600    5.454200    3.511800     1XA   0 -0.85800 -0.85800 DUWG N4      7
   3     7 1    19 1    18 1    17 1     0 0     0 0    5.143400    6.736800    3.772300     1XA   0  0.50300  0.50300 DUWG C41     8
   3     7 1    22 1    21 1    20 1     0 0     0 0    5.258600    4.332900    4.274200     1XA   0  0.50300  0.50300 DUWG C42     9
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.772900    7.192400    0.425800     1XA   0  0.00000  0.00000 DUWG H111   10
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.127800    7.836600    0.596200     1XA   0  0.00000  0.00000 DUWG H112   11
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.459200    6.462800   -0.481000     1XA   0  0.00000  0.00000 DUWG H113   12
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.143500    6.326400    2.856600     1XA   0  0.00000  0.00000 DUWG H21    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.841000    7.513400    3.017500     1XA   0  0.00000  0.00000 DUWG H22    14
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.441200    6.077000    4.912300     1XA   0  0.00000  0.00000 DUWG H31    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.852100    4.607500    3.979600     1XA   0  0.00000  0.00000 DUWG H32    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.193100    6.952100    4.844700     1XA   0  0.00000  0.00000 DUWG H411   17
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.101600    6.571000    3.476200     1XA   0  0.00000  0.00000 DUWG H412   18
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.570900    7.575300    3.214000     1XA   0  0.00000  0.00000 DUWG H413   19
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.895600    3.445200    4.300000     1XA   0  0.00000  0.00000 DUWG H421   20
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.114900    4.669200    5.306900     1XA   0  0.00000  0.00000 DUWG H422   21
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.285800    4.122500    3.818400     1XA   0  0.00000  0.00000 DUWG H423   22
   21    [DUWKUB,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    13 1     0 0     0 0     0 0     0 0     0 0    9.564900   -2.819200    1.368700     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57    13 1     0 0     0 0     0 0     0 0     0 0    7.106600   -2.911600   -0.198000     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    13 1     0 0     0 0     0 0     0 0     0 0    7.738200   -5.042400    1.708700     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  16     8 1     9 1     0 0     0 0     0 0     0 0    7.129000    1.994000    1.846100     1XA   0  0.24180  0.24180 UNCH O1      4
   2     8 2    10 1    14 1     0 0     0 0     0 0    5.895000    0.222100    1.843700     1XA   0  0.37180  0.37180 UNCH C4      5
  16    12 1    15 1     0 0     0 0     0 0     0 0    5.438000   -2.229500    3.999900     1XA   0 -0.21700 -0.21700 UNCH O9      6
  25    10 1    11 1    21 1     0 0     0 0     0 0    7.633700   -1.281300    2.921500     1XA   0 -0.53300 -0.53300 UNCH N6      7
  25     4 1     5 2     0 0     0 0     0 0     0 0    5.882800    1.504700    1.490300     1XA   0 -0.40970 -0.40970 UNCH N5      8
  25     4 1    10 2     0 0     0 0     0 0     0 0    7.917800    1.006200    2.415900     1XA   0 -0.40970 -0.40970 UNCH N2      9
   2     5 1     7 1     9 2     0 0     0 0     0 0    7.161900   -0.095400    2.429800     1XA   0  0.37180  0.37180 UNCH C3     10
   2     7 1    12 2    13 1     0 0     0 0     0 0    7.075400   -2.483400    2.478600     1XA   0  0.43900  0.43900 UNCH C7     11
  25     6 1    11 2     0 0     0 0     0 0     0 0    5.952700   -2.989200    2.936300     1XA   0 -0.51300 -0.51300 UNCH N8     12
   3     1 1     2 1     3 1    11 1     0 0     0 0    7.836400   -3.294800    1.376200     1XA   0  0.93100  0.93100 UNCH C11    13
  25     5 1    19 1    20 1     0 0     0 0     0 0    4.855100   -0.618000    1.651000     1XA   0 -0.88300 -0.88300 UNCH N12    14
   3     6 1    16 1    17 1    18 1     0 0     0 0    4.412300   -2.982500    4.640500     1XA   0  0.28000  0.28000 UNCH C10    15
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.012900   -2.388400    5.466400     1XA   0  0.00000  0.00000 UNCH H101   16
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.822300   -3.914900    5.040300     1XA   0  0.00000  0.00000 UNCH H102   17
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.604000   -3.196300    3.934700     1XA   0  0.00000  0.00000 UNCH H103   18
  43    14 1     0 0     0 0     0 0     0 0     0 0    4.786700   -1.437300    2.259800     1XA   0  0.40000  0.40000 UNCH H122   19
  43    14 1     0 0     0 0     0 0     0 0     0 0    3.951500   -0.190800    1.476000     1XA   0  0.40000  0.40000 UNCH H121   20
  43     7 1     0 0     0 0     0 0     0 0     0 0    8.652200   -1.274200    2.928000     1XA   0  0.40000  0.40000 UNCH H6     21
   22    [DUWRIW,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     5 2    11 1     0 0     0 0     0 0    0.024500    3.806800   10.675700     1XA   0  0.28110  0.28110 UNCH C1      1
  31     1 1     3 1     4 2     0 0     0 0     0 0   -0.846500    3.587900   11.834800     1XA   0  0.83560  0.83560 UNCH N1      2
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.317800    3.193100   12.885700     1XA   0 -0.52000 -0.52000 UNCH O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -2.061200    3.799100   11.701100     1XA   0 -0.52000 -0.52000 UNCH O2      4
   2     1 2     6 1    14 1     0 0     0 0     0 0    1.306000    3.425800   10.691800     1XA   0 -0.28820 -0.28820 UNCH C2      5
   3     5 1     7 1     8 1    15 1     0 0     0 0    2.182100    3.677500    9.516600     1XA   0  0.41820  0.41820 UNCH C3      6
  16     6 1    16 1     0 0     0 0     0 0     0 0    2.562900    2.421900    8.969300     1XA   0 -0.68000 -0.68000 UNCH O3      7
   3     6 1     9 1    10 1    17 1     0 0     0 0    1.518400    4.577900    8.452900     1XA   0  0.28000  0.28000 UNCH C4      8
  16     8 1    18 1     0 0     0 0     0 0     0 0    1.760600    5.959400    8.781600     1XA   0 -0.68000 -0.68000 UNCH O4      9
   3     8 1    11 1    12 1    19 1     0 0     0 0   -0.011200    4.380400    8.372100     1XA   0  0.28000  0.28000 UNCH C5     10
  16     1 1    10 1     0 0     0 0     0 0     0 0   -0.671200    4.391000    9.653900     1XA   0 -0.35670 -0.35670 UNCH O5     11
   3    10 1    13 1    20 1    21 1     0 0     0 0   -0.448800    3.132900    7.585400     1XA   0  0.28000  0.28000 UNCH C6     12
  16    12 1    22 1     0 0     0 0     0 0     0 0    0.129800    1.934200    8.100800     1XA   0 -0.68000 -0.68000 UNCH O6     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.751100    2.939600   11.554400     1XA   0  0.15000  0.15000 UNCH H2     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.101000    4.157700    9.872100     1XA   0  0.00000  0.00000 UNCH H3     15
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.735900    1.976700    8.680300     1XA   0  0.40000  0.40000 UNCH H30    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.962700    4.405900    7.465500     1XA   0  0.00000  0.00000 UNCH H4     17
  42     9 1     0 0     0 0     0 0     0 0     0 0    2.722100    6.109800    8.733900     1XA   0  0.40000  0.40000 UNCH H40    18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.432700    5.245300    7.843500     1XA   0  0.00000  0.00000 UNCH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.537500    3.024400    7.637300     1XA   0  0.00000  0.00000 UNCH H61    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.150000    3.221700    6.536200     1XA   0  0.00000  0.00000 UNCH H62    21
  42    13 1     0 0     0 0     0 0     0 0     0 0   -0.367300    1.194100    7.700100     1XA   0  0.40000  0.40000 UNCH H60    22
   12    [DUXTIZ,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     4 2     7 1     0 0     0 0     0 0    2.208100    1.690000    4.502000     1XA   0  0.63000  0.63000 UNCH C1      1
  25     1 1     3 1     5 1     0 0     0 0     0 0    2.946800    1.701300    3.349200     1XA   0 -0.39450 -0.39450 UNCH N1      2
  16     2 1     6 1     0 0     0 0     0 0     0 0    2.285900    1.391400    2.142600     1XA   0 -0.43550 -0.43550 UNCH O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.037100    1.342600    4.586300     1XA   0 -0.57000 -0.57000 UNCH O2      4
  43     2 1     0 0     0 0     0 0     0 0     0 0    3.872800    2.120400    3.299200     1XA   0  0.37000  0.37000 UNCH H1      5
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.369000    1.198300    2.432800     1XA   0  0.40000  0.40000 UNCH H2      6
   2     1 1     8 1     9 2     0 0     0 0     0 0    2.978500    2.180800    5.733100     1XA   0  0.63000  0.63000 UNCH C1B     7
  25     7 1    10 1    11 1     0 0     0 0     0 0    2.239800    2.169400    6.886000     1XA   0 -0.39450 -0.39450 UNCH N1B     8
  15     7 2     0 0     0 0     0 0     0 0     0 0    4.149500    2.528100    5.648800     1XA   0 -0.57000 -0.57000 UNCH O2B     9
  16     8 1    12 1     0 0     0 0     0 0     0 0    2.900700    2.479400    8.092500     1XA   0 -0.43550 -0.43550 UNCH O1B    10
  43     8 1     0 0     0 0     0 0     0 0     0 0    1.313800    1.750400    6.936000     1XA   0  0.37000  0.37000 UNCH H1B    11
  42    10 1     0 0     0 0     0 0     0 0     0 0    3.817700    2.672400    7.802300     1XA   0  0.40000  0.40000 UNCH H2B    12
   29    [DUXWUO,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0    5.619600    2.401600   20.201500     1XA   0 -0.37100 -0.37100 UNCH S1      1
   3     1 1     3 1     6 1    18 1     0 0     0 0    5.006000    3.829100   19.250799     1XA   0  0.67360  0.67360 UNCH C2      2
  25     2 1     4 1    12 1     0 0     0 0     0 0    5.164800    3.440500   17.851299     1XA   0 -0.29810 -0.29810 UNCH N3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    5.855300    2.268800   17.598400     1XA   0 -0.51200 -0.51200 UNCH N4      4
   2     1 1     4 2    15 1     0 0     0 0     0 0    6.163700    1.686800   18.714399     1XA   0  0.68700  0.68700 UNCH C5      5
   2     2 1     7 2    11 1     0 0     0 0     0 0    5.763700    5.093400   19.615499     1XA   0 -0.14350 -0.14350 UNCH C6      6
   2     6 2     8 1    19 1     0 0     0 0     0 0    5.134800    6.079700   20.394100     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     7 1     9 2    20 1     0 0     0 0     0 0    5.813500    7.245600   20.754499     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     8 2    10 1    21 1     0 0     0 0     0 0    7.130600    7.441700   20.346399     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     9 1    11 2    22 1     0 0     0 0     0 0    7.771300    6.473600   19.577200     1XA   0 -0.15000 -0.15000 UNCH C10    10
   2     6 1    10 2    23 1     0 0     0 0     0 0    7.094900    5.307400   19.214100     1XA   0 -0.15000 -0.15000 UNCH C11    11
   2     3 1    13 1    14 2     0 0     0 0     0 0    4.522800    4.135700   16.840099     1XA   0  0.56900  0.56900 UNCH C12    12
   3    12 1    24 1    25 1    26 1     0 0     0 0    4.778300    3.633200   15.441900     1XA   0  0.06100  0.06100 UNCH C13    13
  15    12 2     0 0     0 0     0 0     0 0     0 0    3.772500    5.088100   17.049801     1XA   0 -0.57000 -0.57000 UNCH O14    14
  49     5 1    16 2    17 1     0 0     0 0     0 0    7.055600    0.139700   18.848600     1XA   0  0.21050  0.21050 UNCH S15    15
  15    15 2     0 0     0 0     0 0     0 0     0 0    8.166500    0.377800   19.831301     1XA   0 -0.50000 -0.50000 UNCH O16    16
   3    15 1    27 1    28 1    29 1     0 0     0 0    7.778400    0.168000   17.194201     1XA   0  0.19350  0.19350 UNCH C17    17
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.934300    3.952400   19.445299     1XA   0  0.00000  0.00000 UNCH H2     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.105100    5.951100   20.722300     1XA   0  0.15000  0.15000 UNCH H7     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.312700    8.002200   21.353300     1XA   0  0.15000  0.15000 UNCH H8     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.657700    8.349500   20.627800     1XA   0  0.15000  0.15000 UNCH H9     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    8.800000    6.625600   19.260500     1XA   0  0.15000  0.15000 UNCH H10    22
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.619800    4.565800   18.615601     1XA   0  0.15000  0.15000 UNCH H11    23
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.327400    2.645800   15.312100     1XA   0  0.00000  0.00000 UNCH H131   24
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.853000    3.587700   15.244800     1XA   0  0.00000  0.00000 UNCH H132   25
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.328400    4.322200   14.721000     1XA   0  0.00000  0.00000 UNCH H133   26
  41    17 1     0 0     0 0     0 0     0 0     0 0    8.458800   -0.682300   17.101299     1XA   0  0.00000  0.00000 UNCH H171   27
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.991100    0.073200   16.442499     1XA   0  0.00000  0.00000 UNCH H172   28
  41    17 1     0 0     0 0     0 0     0 0     0 0    8.341800    1.092100   17.042400     1XA   0  0.00000  0.00000 UNCH H173   29
   30    [DUXXAV,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1    18 2     0 0     0 0     0 0    9.544600   15.706700    4.144900     1XA   0  0.21050  0.21050 UNCH S1      1
   3     1 1     3 1     6 1    19 1     0 0     0 0   10.738300   15.955100    5.498500     1XA   0  0.63710  0.63710 UNCH C2      2
  25     2 1     4 1    12 1     0 0     0 0     0 0   10.020200   16.752600    6.484300     1XA   0 -0.29810 -0.29810 UNCH N3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    8.858700   17.376101    6.095100     1XA   0 -0.51200 -0.51200 UNCH N4      4
   2     1 1     4 2    15 1     0 0     0 0     0 0    8.505900   16.972601    4.912600     1XA   0  0.64200  0.64200 UNCH C5      5
   2     2 1     7 2    11 1     0 0     0 0     0 0   11.998800   16.615299    4.968100     1XA   0 -0.14350 -0.14350 UNCH C6      6
   2     6 2     8 1    24 1     0 0     0 0     0 0   13.113900   15.817600    4.658200     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     7 1     9 2    23 1     0 0     0 0     0 0   14.277200   16.387501    4.137900     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     8 2    10 1    22 1     0 0     0 0     0 0   14.342500   17.760401    3.915100     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     9 1    11 2    21 1     0 0     0 0     0 0   13.246100   18.565800    4.212600     1XA   0 -0.15000 -0.15000 UNCH C10    10
   2     6 1    10 2    20 1     0 0     0 0     0 0   12.081000   17.999399    4.733500     1XA   0 -0.15000 -0.15000 UNCH C11    11
   2     3 1    13 1    14 2     0 0     0 0     0 0   10.486600   16.841801    7.786500     1XA   0  0.56900  0.56900 UNCH C12    12
   3    12 1    25 1    26 1    27 1     0 0     0 0    9.678200   17.714899    8.712300     1XA   0  0.06100  0.06100 UNCH C13    13
  15    12 2     0 0     0 0     0 0     0 0     0 0   11.486400   16.243099    8.181300     1XA   0 -0.57000 -0.57000 UNCH O14    14
  49     5 1    16 2    17 1     0 0     0 0     0 0    7.026900   17.704399    4.169200     1XA   0  0.21050  0.21050 UNCH S15    15
  15    15 2     0 0     0 0     0 0     0 0     0 0    7.300400   17.726000    2.692400     1XA   0 -0.50000 -0.50000 UNCH O16    16
   3    15 1    28 1    29 1    30 1     0 0     0 0    5.974500   16.273001    4.505500     1XA   0  0.19350  0.19350 UNCH C17    17
  15     1 2     0 0     0 0     0 0     0 0     0 0    8.805600   14.418600    4.394800     1XA   0 -0.50000 -0.50000 UNCH O18    18
  41     2 1     0 0     0 0     0 0     0 0     0 0   10.971300   14.980300    5.942700     1XA   0  0.00000  0.00000 UNCH H2     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.243500   18.657101    4.957500     1XA   0  0.15000  0.15000 UNCH H11    20
  41    10 1     0 0     0 0     0 0     0 0     0 0   13.299500   19.638100    4.040300     1XA   0  0.15000  0.15000 UNCH H10    21
  41     9 1     0 0     0 0     0 0     0 0     0 0   15.249800   18.203300    3.512100     1XA   0  0.15000  0.15000 UNCH H9     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   15.134600   15.759200    3.908600     1XA   0  0.15000  0.15000 UNCH H8     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   13.089000   14.741700    4.825100     1XA   0  0.15000  0.15000 UNCH H7     24
  41    13 1     0 0     0 0     0 0     0 0     0 0    9.622300   18.733299    8.318200     1XA   0  0.00000  0.00000 UNCH H131   25
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.674100   17.300600    8.836900     1XA   0  0.00000  0.00000 UNCH H132   26
  41    13 1     0 0     0 0     0 0     0 0     0 0   10.163600   17.751900    9.692100     1XA   0  0.00000  0.00000 UNCH H133   27
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.960500   16.506800    4.172100     1XA   0  0.00000  0.00000 UNCH H171   28
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.334000   15.399000    3.958800     1XA   0  0.00000  0.00000 UNCH H172   29
  41    17 1     0 0     0 0     0 0     0 0     0 0    5.960400   16.069201    5.578900     1XA   0  0.00000  0.00000 UNCH H173   30
   38    [DUYNOA,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     8 1     9 1    11 1     0 0     0 0    1.841000   10.677300    2.152700     1XA   0  0.55000  0.55000 UNCH C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    1.600700   11.210400    0.846000     1XA   0 -0.56000 -0.56000 UNCH O2      2
   3     2 1     4 1    10 1    12 1     0 0     0 0    2.472100   12.316600    0.549500     1XA   0  0.55000  0.55000 UNCH C3      3
  26     3 1     5 1    13 1     0 0     0 0     0 0    3.908100   11.951200    0.640400     1XA   0 -0.54000 -0.54000 UNCH N4      4
   3     4 1     6 1     9 1    14 1     0 0     0 0    4.170100   11.326000    1.974300     1XA   0  0.54000  0.54000 UNCH C5      5
   3     5 1     7 1    21 1    22 1     0 0     0 0    3.938400   12.436700    3.041900     1XA   0  0.00000  0.00000 UNCH C6      6
   3     6 1     8 1    10 1    15 1     0 0     0 0    2.492700   12.953100    2.984200     1XA   0  0.00000  0.00000 UNCH C7      7
   3     1 1     7 1    23 1    24 1     0 0     0 0    1.570400   11.755300    3.225300     1XA   0  0.00000  0.00000 UNCH C8      8
  26     1 1     5 1    16 1     0 0     0 0     0 0    3.240400   10.185300    2.261300     1XA   0 -0.54000 -0.54000 UNCH N9      9
   3     3 1     7 1    25 1    26 1     0 0     0 0    2.212500   13.458600    1.560600     1XA   0  0.00000  0.00000 UNCH C10    10
   3     1 1    27 1    28 1    29 1     0 0     0 0    0.817300    9.549500    2.383400     1XA   0  0.00000  0.00000 UNCH C11    11
   3     3 1    30 1    31 1    32 1     0 0     0 0    2.088600   12.833000   -0.846900     1XA   0  0.00000  0.00000 UNCH C31    12
  26     4 1    17 1    18 1     0 0     0 0     0 0    4.327300   11.094200   -0.477200     1XA   0 -0.72000 -0.72000 UNCH N41    13
   3     5 1    36 1    37 1    38 1     0 0     0 0    5.646100   10.889200    2.135300     1XA   0  0.00000  0.00000 UNCH C51    14
   3     7 1    33 1    34 1    35 1     0 0     0 0    2.256400   14.052600    4.018300     1XA   0  0.00000  0.00000 UNCH C71    15
  26     9 1    19 1    20 1     0 0     0 0     0 0    3.465800    9.045100    1.331700     1XA   0 -0.72000 -0.72000 UNCH N91    16
  43    13 1     0 0     0 0     0 0     0 0     0 0    5.324300   11.229200   -0.656300     1XA   0  0.36000  0.36000 UNCH H411   17
  43    13 1     0 0     0 0     0 0     0 0     0 0    4.252800   10.114000   -0.178700     1XA   0  0.36000  0.36000 UNCH H412   18
  43    16 1     0 0     0 0     0 0     0 0     0 0    3.209100    8.173100    1.801600     1XA   0  0.36000  0.36000 UNCH H911   19
  43    16 1     0 0     0 0     0 0     0 0     0 0    2.804700    9.127700    0.546500     1XA   0  0.36000  0.36000 UNCH H912   20
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.636900   13.269600    2.877700     1XA   0  0.00000  0.00000 UNCH H61    21
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.155300   12.046300    4.046400     1XA   0  0.00000  0.00000 UNCH H62    22
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.720800   11.345200    4.232900     1XA   0  0.00000  0.00000 UNCH H81    23
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.525400   12.089100    3.165700     1XA   0  0.00000  0.00000 UNCH H82    24
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.839300   14.330600    1.330100     1XA   0  0.00000  0.00000 UNCH H101   25
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.166100   13.786500    1.494200     1XA   0  0.00000  0.00000 UNCH H102   26
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.979000    9.045600    3.342500     1XA   0  0.00000  0.00000 UNCH H111   27
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.838600    8.800500    1.584300     1XA   0  0.00000  0.00000 UNCH H112   28
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.203600    9.950500    2.376900     1XA   0  0.00000  0.00000 UNCH H113   29
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.728600   13.663200   -1.164600     1XA   0  0.00000  0.00000 UNCH H311   30
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.048700   13.181600   -0.855600     1XA   0  0.00000  0.00000 UNCH H312   31
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.139000   12.039300   -1.601000     1XA   0  0.00000  0.00000 UNCH H313   32
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.916600   14.908700    3.841700     1XA   0  0.00000  0.00000 UNCH H711   33
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.446500   13.687700    5.033600     1XA   0  0.00000  0.00000 UNCH H712   34
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.223000   14.414600    3.981700     1XA   0  0.00000  0.00000 UNCH H713   35
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.325300   11.733200    1.964900     1XA   0  0.00000  0.00000 UNCH H511   36
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.938000   10.093400    1.441900     1XA   0  0.00000  0.00000 UNCH H512   37
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.835300   10.516700    3.149400     1XA   0  0.00000  0.00000 UNCH H513   38
   47    [DUYPES,47,47,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    10 1     9 1     0 0     0 0     0 0     0 0    9.958600   -2.376600   -0.361800     1XA   0 -0.21470 -0.21470 DUYP O4      1
  15    12 2     0 0     0 0     0 0     0 0     0 0    8.730300    1.362800   -2.085000     1XA   0 -0.57000 -0.57000 DUYP O5      2
  31     9 2     6 1     5 1     0 0     0 0     0 0   12.121600   -2.923000    0.025700     1XA   0 -0.83340 -0.83340 DUYP N1      3
  25     9 1     8 1     7 1     0 0     0 0     0 0   10.822700   -1.609300    1.604300     1XA   0 -0.83340 -0.83340 DUYP N2      4
   3     3 1    27 1    26 1    25 1     0 0     0 0   12.045700   -3.662500   -1.263500     1XA   0  0.48950  0.48950 DUYP C2      5
   3     3 1    30 1    29 1    28 1     0 0     0 0   13.393100   -3.031800    0.750200     1XA   0  0.48950  0.48950 DUYP C3      6
   3     4 1    33 1    32 1    31 1     0 0     0 0   11.850700   -1.280600    2.599400     1XA   0  0.48950  0.48950 DUYP C4      7
   3     4 1    36 1    35 1    34 1     0 0     0 0    9.452400   -1.138100    1.946500     1XA   0  0.48950  0.48950 DUYP C5      8
   2     1 1     3 2     4 1     0 0     0 0     0 0   11.018100   -2.292300    0.463300     1XA   0  0.84680  0.84680 DUYP C6      9
   2     1 1    13 1    11 2     0 0     0 0     0 0    9.626100   -1.345800   -1.240400     1XA   0  0.04830  0.04830 DUYP C7     10
   2    10 2    37 1    12 1     0 0     0 0     0 0   10.336700   -0.210800   -1.386700     1XA   0 -0.13560 -0.13560 DUYP C8     11
   2     2 2    11 1    19 1     0 0     0 0     0 0    9.868700    0.930600   -2.216800     1XA   0  0.46940  0.46940 DUYP C9     12
   2    10 1    18 1    14 2     0 0     0 0     0 0    8.420300   -1.665400   -2.026700     1XA   0  0.02840  0.02840 DUYP C10    13
   2    13 2    38 1    15 1     0 0     0 0     0 0    8.497800   -1.825100   -3.418500     1XA   0 -0.15000 -0.15000 DUYP C11    14
   2    14 1    39 1    16 2     0 0     0 0     0 0    7.360900   -2.160700   -4.156600     1XA   0 -0.15000 -0.15000 DUYP C12    15
   2    15 2    40 1    17 1     0 0     0 0     0 0    6.140000   -2.346000   -3.511700     1XA   0 -0.15000 -0.15000 DUYP C13    16
   2    16 1    41 1    18 2     0 0     0 0     0 0    6.053000   -2.195900   -2.129300     1XA   0 -0.15000 -0.15000 DUYP C14    17
   2    13 1    17 2    42 1     0 0     0 0     0 0    7.188400   -1.859900   -1.388500     1XA   0 -0.15000 -0.15000 DUYP C15    18
   2    12 1    24 1    20 2     0 0     0 0     0 0   10.849400    1.586500   -3.124100     1XA   0  0.08620  0.08620 DUYP C16    19
   2    19 2    43 1    21 1     0 0     0 0     0 0   10.530100    2.851200   -3.635800     1XA   0 -0.15000 -0.15000 DUYP C17    20
   2    20 1    44 1    22 2     0 0     0 0     0 0   11.413700    3.507900   -4.493700     1XA   0 -0.15000 -0.15000 DUYP C18    21
   2    21 2    45 1    23 1     0 0     0 0     0 0   12.616900    2.902700   -4.850900     1XA   0 -0.15000 -0.15000 DUYP C19    22
   2    22 1    46 1    24 2     0 0     0 0     0 0   12.937100    1.638900   -4.356400     1XA   0 -0.15000 -0.15000 DUYP C20    23
   2    19 1    23 2    47 1     0 0     0 0     0 0   12.056100    0.977600   -3.496200     1XA   0 -0.15000 -0.15000 DUYP C21    24
  41     5 1     0 0     0 0     0 0     0 0     0 0   11.963500   -2.946500   -2.086100     1XA   0  0.00000  0.00000 DUYP H22    25
  41     5 1     0 0     0 0     0 0     0 0     0 0   11.186200   -4.339900   -1.253500     1XA   0  0.00000  0.00000 DUYP H23    26
  41     5 1     0 0     0 0     0 0     0 0     0 0   12.943900   -4.266000   -1.422600     1XA   0  0.00000  0.00000 DUYP H24    27
  41     6 1     0 0     0 0     0 0     0 0     0 0   13.871300   -2.051600    0.803000     1XA   0  0.00000  0.00000 DUYP H31    28
  41     6 1     0 0     0 0     0 0     0 0     0 0   14.085100   -3.703600    0.232900     1XA   0  0.00000  0.00000 DUYP H32    29
  41     6 1     0 0     0 0     0 0     0 0     0 0   13.221300   -3.450900    1.743500     1XA   0  0.00000  0.00000 DUYP H33    30
  41     7 1     0 0     0 0     0 0     0 0     0 0   12.132700   -2.179600    3.151300     1XA   0  0.00000  0.00000 DUYP H41    31
  41     7 1     0 0     0 0     0 0     0 0     0 0   11.470000   -0.546500    3.317400     1XA   0  0.00000  0.00000 DUYP H42    32
  41     7 1     0 0     0 0     0 0     0 0     0 0   12.710600   -0.819900    2.110100     1XA   0  0.00000  0.00000 DUYP H43    33
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.358600   -1.012400    3.030000     1XA   0  0.00000  0.00000 DUYP H51    34
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.267600   -0.177700    1.459000     1XA   0  0.00000  0.00000 DUYP H52    35
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.705600   -1.878600    1.646300     1XA   0  0.00000  0.00000 DUYP H53    36
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.255800   -0.024000   -0.845500     1XA   0  0.15000  0.15000 DUYP H8     37
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.437100   -1.685400   -3.947000     1XA   0  0.15000  0.15000 DUYP H11    38
  41    15 1     0 0     0 0     0 0     0 0     0 0    7.423700   -2.270800   -5.236700     1XA   0  0.15000  0.15000 DUYP H12    39
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.253100   -2.599200   -4.088300     1XA   0  0.15000  0.15000 DUYP H13    40
  41    17 1     0 0     0 0     0 0     0 0     0 0    5.096200   -2.331800   -1.630600     1XA   0  0.15000  0.15000 DUYP H14    41
  41    18 1     0 0     0 0     0 0     0 0     0 0    7.091300   -1.736900   -0.314100     1XA   0  0.15000  0.15000 DUYP H15    42
  41    20 1     0 0     0 0     0 0     0 0     0 0    9.589500    3.332400   -3.371200     1XA   0  0.15000  0.15000 DUYP H17    43
  41    21 1     0 0     0 0     0 0     0 0     0 0   11.159400    4.489700   -4.887500     1XA   0  0.15000  0.15000 DUYP H18    44
  41    22 1     0 0     0 0     0 0     0 0     0 0   13.301300    3.415000   -5.524100     1XA   0  0.15000  0.15000 DUYP H19    45
  41    23 1     0 0     0 0     0 0     0 0     0 0   13.872300    1.168700   -4.652200     1XA   0  0.15000  0.15000 DUYP H20    46
  41    24 1     0 0     0 0     0 0     0 0     0 0   12.326600   -0.013900   -3.149400     1XA   0  0.15000  0.15000 DUYP H21    47
   35    [DUYRAQ,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     7 1     8 1     0 0     0 0     0 0    0.481400   -0.120100   11.235100     1XA   0 -0.22280 -0.22280 UNCH P1      1
  53     5 1     7 1    12 1     0 0     0 0     0 0    2.568200    1.921800   10.502000     1XA   0 -0.22280 -0.22280 UNCH P2      2
  26     1 1     4 1     5 1     0 0     0 0     0 0    2.077600   -0.388300   11.739800     1XA   0 -0.47100 -0.47100 UNCH N1      3
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.470800   -1.224000   11.297700     1XA   0  0.36000  0.36000 UNCH H1      4
  26     2 1     3 1     6 1     0 0     0 0     0 0    2.990700    0.703300   11.602600     1XA   0 -0.47100 -0.47100 UNCH N2      5
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.201700    1.094100   12.525200     1XA   0  0.36000  0.36000 UNCH H2      6
   3     1 1     2 1    16 1    17 1     0 0     0 0    0.800200    1.434500   10.292200     1XA   0  0.33380  0.33380 UNCH C1      7
   3     1 1     9 1    10 1    11 1     0 0     0 0   -0.339900    0.450000   12.832100     1XA   0  0.16690  0.16690 UNCH C2      8
   3     8 1    18 1    19 1    20 1     0 0     0 0   -0.429200   -0.760400   13.787400     1XA   0  0.00000  0.00000 UNCH C3      9
   3     8 1    21 1    22 1    23 1     0 0     0 0    0.376200    1.595300   13.559800     1XA   0  0.00000  0.00000 UNCH C4     10
   3     8 1    24 1    25 1    26 1     0 0     0 0   -1.779300    0.897000   12.497900     1XA   0  0.00000  0.00000 UNCH C5     11
   3     2 1    13 1    14 1    15 1     0 0     0 0    3.416100    1.332100    8.926000     1XA   0  0.16690  0.16690 UNCH C6     12
   3    12 1    27 1    28 1    29 1     0 0     0 0    3.115000   -0.118900    8.528500     1XA   0  0.00000  0.00000 UNCH C7     13
   3    12 1    30 1    31 1    32 1     0 0     0 0    2.984600    2.262900    7.772400     1XA   0  0.00000  0.00000 UNCH C8     14
   3    12 1    33 1    34 1    35 1     0 0     0 0    4.941600    1.484700    9.113000     1XA   0  0.00000  0.00000 UNCH C9     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.157100    2.247600   10.638500     1XA   0  0.00000  0.00000 UNCH H11    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.554400    1.276000    9.239100     1XA   0  0.00000  0.00000 UNCH H12    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.964400   -1.601900   13.330900     1XA   0  0.00000  0.00000 UNCH H31    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.964100   -0.494800   14.707000     1XA   0  0.00000  0.00000 UNCH H32    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.563300   -1.120400   14.082900     1XA   0  0.00000  0.00000 UNCH H33    20
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.466100    2.492500   12.939900     1XA   0  0.00000  0.00000 UNCH H41    21
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.378600    1.310000   13.894100     1XA   0  0.00000  0.00000 UNCH H42    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.179600    1.888600   14.459000     1XA   0  0.00000  0.00000 UNCH H43    23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.794100    1.771800   11.838200     1XA   0  0.00000  0.00000 UNCH H51    24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.325800    1.170200   13.408500     1XA   0  0.00000  0.00000 UNCH H52    25
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.349300    0.100800   12.003700     1XA   0  0.00000  0.00000 UNCH H53    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.046800   -0.295500    8.370400     1XA   0  0.00000  0.00000 UNCH H71    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.472100   -0.834800    9.275400     1XA   0  0.00000  0.00000 UNCH H72    28
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.618700   -0.373700    7.587800     1XA   0  0.00000  0.00000 UNCH H73    29
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.208200    3.314200    7.991200     1XA   0  0.00000  0.00000 UNCH H81    30
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.910900    2.189700    7.566400     1XA   0  0.00000  0.00000 UNCH H82    31
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.509500    2.005600    6.844600     1XA   0  0.00000  0.00000 UNCH H83    32
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.220700    2.514900    9.365800     1XA   0  0.00000  0.00000 UNCH H91    33
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.477300    1.218600    8.193900     1XA   0  0.00000  0.00000 UNCH H92    34
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.321800    0.833900    9.909100     1XA   0  0.00000  0.00000 UNCH H93    35
   27    [FACMIF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     9 1    12 1     0 0     0 0     0 0    6.663500    2.223400    1.727400     1XA   0 -0.23180 -0.23180 UNCH P1      1
  15     5 2     0 0     0 0     0 0     0 0     0 0    6.439400    0.290700    4.096800     1XA   0 -0.57000 -0.57000 UNCH O1      2
  25     1 1     4 1     5 1     0 0     0 0     0 0    5.776200    2.357500    3.239900     1XA   0 -0.10000 -0.10000 UNCH N1      3
  25     3 1     7 2     0 0     0 0     0 0     0 0    4.993800    3.490100    3.413400     1XA   0 -0.51200 -0.51200 UNCH N2      4
   2     2 2     3 1     6 1     0 0     0 0     0 0    5.828100    1.355300    4.210900     1XA   0  0.56900  0.56900 UNCH C1      5
   3     5 1    15 1    16 1    17 1     0 0     0 0    5.037000    1.651600    5.462300     1XA   0  0.06100  0.06100 UNCH C2      6
   2     4 2     8 1     9 1     0 0     0 0     0 0    4.965500    4.243000    2.348100     1XA   0  0.32800  0.32800 UNCH C3      7
   3     7 1    18 1    19 1    20 1     0 0     0 0    4.186400    5.522300    2.329100     1XA   0  0.06100  0.06100 UNCH C4      8
   3     1 1     7 1    10 1    21 1     0 0     0 0    5.700000    3.801700    1.086600     1XA   0  0.22790  0.22790 UNCH C5      9
   3     9 1    11 1    14 1    22 1     0 0     0 0    4.770600    3.219300   -0.006400     1XA   0  0.13820  0.13820 UNCH C6     10
   3    10 1    12 1    23 1    24 1     0 0     0 0    4.232800    1.885600    0.541800     1XA   0  0.00000  0.00000 UNCH C7     11
   3     1 1    11 1    13 1    25 1     0 0     0 0    5.570600    1.149600    0.644600     1XA   0  0.30510  0.30510 UNCH C8     12
   2    12 1    14 2    26 1     0 0     0 0     0 0    6.147000    1.508600   -0.706700     1XA   0 -0.28820 -0.28820 UNCH C9     13
   2    10 1    13 2    27 1     0 0     0 0     0 0    5.634300    2.680000   -1.126900     1XA   0 -0.28820 -0.28820 UNCH C10    14
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.971600    1.719000    5.225700     1XA   0  0.00000  0.00000 UNCH H21    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.181500    0.841500    6.183400     1XA   0  0.00000  0.00000 UNCH H22    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.385000    2.581800    5.919700     1XA   0  0.00000  0.00000 UNCH H23    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.333000    5.417300    1.654400     1XA   0  0.00000  0.00000 UNCH H41    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.823100    5.764100    3.331400     1XA   0  0.00000  0.00000 UNCH H42    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.827800    6.333300    1.974600     1XA   0  0.00000  0.00000 UNCH H43    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.401600    4.564000    0.738100     1XA   0  0.00000  0.00000 UNCH H5     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.980500    3.893400   -0.343600     1XA   0  0.00000  0.00000 UNCH H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.696400    1.980600    1.490800     1XA   0  0.00000  0.00000 UNCH H71    23
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.554200    1.396700   -0.171100     1XA   0  0.00000  0.00000 UNCH H72    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.513800    0.084600    0.867500     1XA   0  0.00000  0.00000 UNCH H8     25
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.851800    0.894600   -1.250800     1XA   0  0.15000  0.15000 UNCH H9     26
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.875900    3.191900   -2.046600     1XA   0  0.15000  0.15000 UNCH H10    27
   21    [FACREG,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     5 1    10 1    12 1     0 0     0 0    2.866900    4.874800    6.744600     1XA   0  0.52020  0.52020 UNCH C1      1
  31     1 1     3 1     4 2     0 0     0 0     0 0    2.048100    5.974900    7.389600     1XA   0  0.79980  0.79980 UNCH N1      2
  18     2 1     0 0     0 0     0 0     0 0     0 0    0.828500    5.999900    7.169600     1XA   0 -0.52000 -0.52000 UNCH O10     3
  15     2 2     0 0     0 0     0 0     0 0     0 0    2.654300    6.744400    8.148000     1XA   0 -0.52000 -0.52000 UNCH O20     4
   3     1 1     6 1     7 1    13 1     0 0     0 0    2.501000    3.555000    7.411300     1XA   0  0.28000  0.28000 UNCH C2      5
  16     5 1    14 1     0 0     0 0     0 0     0 0    3.618800    2.639500    7.426100     1XA   0 -0.68000 -0.68000 UNCH O2      6
   3     5 1     8 1     9 1    15 1     0 0     0 0    1.455200    2.995900    6.455900     1XA   0  0.28000  0.28000 UNCH C3      7
  16     7 1    16 1     0 0     0 0     0 0     0 0    1.365600    1.580200    6.539000     1XA   0 -0.68000 -0.68000 UNCH O3      8
   3     7 1    10 1    11 1    17 1     0 0     0 0    1.970900    3.479600    5.104100     1XA   0  0.28000  0.28000 UNCH C4      9
  16     1 1     9 1     0 0     0 0     0 0     0 0    2.532600    4.790900    5.341400     1XA   0 -0.56000 -0.56000 UNCH O4     10
   3     9 1    18 1    19 1    21 1     0 0     0 0    0.867300    3.551800    4.049600     1XA   0  0.28000  0.28000 UNCH C5     11
  41     1 1     0 0     0 0     0 0     0 0     0 0    3.923600    5.142100    6.844200     1XA   0  0.00000  0.00000 UNCH H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.135300    3.629800    8.440400     1XA   0  0.00000  0.00000 UNCH H2     13
  42     6 1     0 0     0 0     0 0     0 0     0 0    4.237200    2.929700    8.122700     1XA   0  0.40000  0.40000 UNCH H20    14
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.469400    3.421600    6.672500     1XA   0  0.00000  0.00000 UNCH H3     15
  42     8 1     0 0     0 0     0 0     0 0     0 0    2.278200    1.265900    6.711200     1XA   0  0.40000  0.40000 UNCH H30    16
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.782800    2.839900    4.735200     1XA   0  0.00000  0.00000 UNCH H4     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.171200    4.367200    4.272200     1XA   0  0.00000  0.00000 UNCH H51    18
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.318200    2.607200    3.989800     1XA   0  0.00000  0.00000 UNCH H52    19
  42    21 1     0 0     0 0     0 0     0 0     0 0    0.701500    3.953300    2.150800     1XA   0  0.40000  0.40000 UNCH H50    20
  16    11 1    20 1     0 0     0 0     0 0     0 0    1.439600    3.807000    2.766900     1XA   0 -0.68000 -0.68000 UNCH O5     21
   19    [FACYAJ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     9 2    10 1     0 0     0 0     0 0    6.034400    1.955200    7.868400     1XA   0  0.16000  0.16000 UNCH C11     1
  16     1 1     3 1     0 0     0 0     0 0     0 0    6.019800    0.822900    8.645000     1XA   0 -0.28000 -0.28000 UNCH O21     2
   2     2 1     4 2    15 1     0 0     0 0     0 0    6.091600   -0.259100    7.806700     1XA   0 -0.01000 -0.01000 UNCH C31     3
   2     3 2     5 1     9 1     0 0     0 0     0 0    6.151600    0.172600    6.508500     1XA   0  0.00000  0.00000 UNCH C311    4
   2     4 1     6 2    16 1     0 0     0 0     0 0    6.232800   -0.617200    5.367700     1XA   0 -0.15000 -0.15000 UNCH C41     5
   2     5 2     7 1    12 1     0 0     0 0     0 0    6.272500    0.232700    4.255400     1XA   0  0.08250  0.08250 UNCH C51     6
   2     6 1     8 2    13 1     0 0     0 0     0 0    6.236400    1.650400    4.285900     1XA   0  0.08250  0.08250 UNCH C61     7
   2     7 2     9 1    17 1     0 0     0 0     0 0    6.154700    2.449500    5.433400     1XA   0 -0.15000 -0.15000 UNCH C71     8
   2     1 2     4 1     8 1     0 0     0 0     0 0    6.114800    1.608700    6.544000     1XA   0  0.00000  0.00000 UNCH C711    9
   1     1 1    11 3     0 0     0 0     0 0     0 0    5.967800    3.204300    8.536300     1XA   0  0.53710  0.53710 UNCH C81    10
  24    10 3     0 0     0 0     0 0     0 0     0 0    5.914100    4.238000    9.062700     1XA   0 -0.55710 -0.55710 UNCH N91    11
  16     6 1    14 1     0 0     0 0     0 0     0 0    6.353700   -0.235800    2.971000     1XA   0 -0.36250 -0.36250 UNCH O101   12
  16     7 1    14 1     0 0     0 0     0 0     0 0    6.292200    2.177200    3.023000     1XA   0 -0.36250 -0.36250 UNCH O111   13
   3    12 1    13 1    18 1    19 1     0 0     0 0    6.365100    0.988700    2.212900     1XA   0  0.56000  0.56000 UNCH C121   14
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.088700   -1.225400    8.292300     1XA   0  0.15000  0.15000 UNCH H31    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.261800   -1.693900    5.315500     1XA   0  0.15000  0.15000 UNCH H41    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.129100    3.528400    5.422000     1XA   0  0.15000  0.15000 UNCH H71    17
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.511200    0.981700    1.525800     1XA   0  0.00000  0.00000 UNCH H211   18
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.287600    1.024900    1.622300     1XA   0  0.00000  0.00000 UNCH H221   19
   16    [FADMIG,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    11 1     9 1     2 1     0 0     0 0     0 0   -1.971300    2.364200   -0.277500     1XA   0 -0.52000 -0.52000 FADM N1      1
  25     1 1    12 1     3 1     0 0     0 0     0 0   -1.046700    1.318200    0.034700     1XA   0 -0.41000 -0.41000 FADM N2      2
   2     2 1    10 2     4 1     0 0     0 0     0 0   -0.169800    1.687600    1.044200     1XA   0  0.54380  0.54380 FADM C3      3
   2     3 1     9 2     5 1     0 0     0 0     0 0   -0.670900    2.948300    1.575500     1XA   0  0.08620  0.08620 FADM C31     4
   2     4 1    13 1     6 2     0 0     0 0     0 0   -0.241400    3.715500    2.640000     1XA   0 -0.15000 -0.15000 FADM C4      5
   2     5 2    14 1     7 1     0 0     0 0     0 0   -0.950000    4.889700    2.897100     1XA   0 -0.15000 -0.15000 FADM C5      6
   2     6 1    15 1     8 2     0 0     0 0     0 0   -2.045500    5.256600    2.090500     1XA   0 -0.15000 -0.15000 FADM C6      7
   2     7 2    16 1     9 1     0 0     0 0     0 0   -2.450600    4.456400    1.012900     1XA   0 -0.15000 -0.15000 FADM C7      8
   2     1 1     4 2     8 1     0 0     0 0     0 0   -1.749500    3.292300    0.766500     1XA   0  0.10000  0.10000 FADM C71     9
  15     3 2     0 0     0 0     0 0     0 0     0 0    0.836500    1.110000    1.405800     1XA   0 -0.57000 -0.57000 FADM O9     10
  43     1 1     0 0     0 0     0 0     0 0     0 0   -2.941900    2.042200   -0.251300     1XA   0  0.40000  0.40000 FADM H1     11
  43     2 1     0 0     0 0     0 0     0 0     0 0   -0.704300    0.729900   -0.718200     1XA   0  0.37000  0.37000 FADM H2     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.607000    3.412400    3.243100     1XA   0  0.15000  0.15000 FADM H4     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.652600    5.530500    3.724600     1XA   0  0.15000  0.15000 FADM H5     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.579800    6.180500    2.304000     1XA   0  0.15000  0.15000 FADM H6     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.283900    4.755200    0.386300     1XA   0  0.15000  0.15000 FADM H7     16
   23    [FADVEL,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     5 2    11 1    12 1     0 0     0 0    8.341600    2.033000    2.315800     1XA   0  1.33280  1.33280 UNCH S1      1
  49     6 1     7 2     8 2    14 1     0 0     0 0   11.244400    1.139400    0.568900     1XA   0  1.37850  1.37850 UNCH S2      2
  49     9 2    10 2    11 1    13 1     0 0     0 0    9.354500    4.353100    0.844600     1XA   0  1.33280  1.33280 UNCH S3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    8.262300    2.876300    3.490200     1XA   0 -0.65000 -0.65000 UNCH O1      4
  15     1 2     0 0     0 0     0 0     0 0     0 0    8.722400    0.642400    2.459500     1XA   0 -0.65000 -0.65000 UNCH O2      5
  16     2 1    11 1     0 0     0 0     0 0     0 0   10.715700    2.361400    1.537100     1XA   0 -0.10070 -0.10070 UNCH O3      6
  15     2 2     0 0     0 0     0 0     0 0     0 0   11.859900    0.126100    1.400300     1XA   0 -0.65000 -0.65000 UNCH O4      7
  15     2 2     0 0     0 0     0 0     0 0     0 0   10.236600    0.814100   -0.422300     1XA   0 -0.65000 -0.65000 UNCH O5      8
  15     3 2     0 0     0 0     0 0     0 0     0 0   10.481000    4.591600   -0.040800     1XA   0 -0.65000 -0.65000 UNCH O6      9
  15     3 2     0 0     0 0     0 0     0 0     0 0    8.021200    4.734200    0.428400     1XA   0 -0.65000 -0.65000 UNCH O7     10
  25     1 1     3 1     6 1     0 0     0 0     0 0    9.358000    2.740500    1.211200     1XA   0 -0.35900 -0.35900 UNCH N1     11
   3     1 1    15 1    16 1    17 1     0 0     0 0    6.767400    2.065800    1.485000     1XA   0  0.10520  0.10520 UNCH C1     12
   3     3 1    18 1    19 1    20 1     0 0     0 0    9.720100    5.192200    2.377100     1XA   0  0.10520  0.10520 UNCH C2     13
   3     2 1    21 1    22 1    23 1     0 0     0 0   12.551100    2.029500   -0.240300     1XA   0  0.10520  0.10520 UNCH C3     14
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.881400    1.628700    0.491400     1XA   0  0.00000  0.00000 UNCH H1     15
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.070800    1.462300    2.072000     1XA   0  0.00000  0.00000 UNCH H2     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.397800    3.089200    1.432300     1XA   0  0.00000  0.00000 UNCH H3     17
  41    13 1     0 0     0 0     0 0     0 0     0 0   10.577100    4.718100    2.857500     1XA   0  0.00000  0.00000 UNCH H4     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    9.973400    6.226400    2.129400     1XA   0  0.00000  0.00000 UNCH H5     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.841100    5.192100    3.020400     1XA   0  0.00000  0.00000 UNCH H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0   12.122900    2.798900   -0.881900     1XA   0  0.00000  0.00000 UNCH H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0   13.113800    1.318600   -0.849600     1XA   0  0.00000  0.00000 UNCH H8     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   13.204900    2.466400    0.516700     1XA   0  0.00000  0.00000 UNCH H9     23
   23    [FADVUB,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     4 1     3 2     2 2     0 0     0 0    3.643000    9.336400   15.966800     1XA   0  1.02910  1.02910 FADV S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.501800   10.231800   15.934100     1XA   0 -0.65000 -0.65000 FADV O1      2
  25     1 2    12 1     0 0     0 0     0 0     0 0    3.632600    7.947200   15.296100     1XA   0 -0.98950 -0.98950 FADV N1      3
   3     1 1    15 1    14 1    13 1     0 0     0 0    5.052500   10.219100   15.327300     1XA   0  0.10520  0.10520 FADV C1      4
   3     1 1    17 1    16 1     6 1     0 0     0 0    4.063600    9.082200   17.687099     1XA   0  0.10520  0.10520 FADV C2      5
   3     5 1    19 1    18 1     7 1     0 0     0 0    3.822900   10.335500   18.533501     1XA   0  0.00000  0.00000 FADV C3      6
   3     6 1    20 1     9 1     8 1     0 0     0 0    4.701400   10.363900   19.773701     1XA   0  0.39700  0.39700 FADV C4      7
  32     7 1    23 1    22 1    21 1     0 0     0 0    4.103300   11.332200   20.781601     1XA   0 -0.85300 -0.85300 FADV N2      8
   2     7 1    11 1    10 2     0 0     0 0     0 0    6.161100   10.834000   19.474899     1XA   0  0.90600  0.90600 FADV C5      9
  15     9 2     0 0     0 0     0 0     0 0     0 0    6.667600   10.490400   18.386400     1XA   0 -0.90000 -0.90000 FADV O2     10
  18     9 1     0 0     0 0     0 0     0 0     0 0    6.556500   11.589200   20.421400     1XA   0 -0.90000 -0.90000 FADV O3     11
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.804200    7.410900   15.558800     1XA   0  0.40000  0.40000 FADV H1     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.948800    9.611300   15.464000     1XA   0  0.00000  0.00000 FADV H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.148800   11.168200   15.856900     1XA   0  0.00000  0.00000 FADV H3     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.882400   10.409600   14.265300     1XA   0  0.00000  0.00000 FADV H4     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.094600    8.721100   17.713800     1XA   0  0.00000  0.00000 FADV H5     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.424200    8.271700   18.055300     1XA   0  0.00000  0.00000 FADV H6     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.005800   11.243100   17.945400     1XA   0  0.00000  0.00000 FADV H7     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.761900   10.361600   18.813400     1XA   0  0.00000  0.00000 FADV H8     19
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.734500    9.395100   20.283199     1XA   0  0.00000  0.00000 FADV H9     20
  44     8 1     0 0     0 0     0 0     0 0     0 0    4.980800   11.705400   21.227400     1XA   0  0.45000  0.45000 FADV H10    21
  44     8 1     0 0     0 0     0 0     0 0     0 0    3.515000   10.912500   21.499500     1XA   0  0.45000  0.45000 FADV H11    22
  44     8 1     0 0     0 0     0 0     0 0     0 0    3.686400   12.153700   20.336700     1XA   0  0.45000  0.45000 FADV H12    23
   41    [FAGBUK,41,41,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53    23 1    22 2     5 1     2 1     0 0     0 0    5.026400    6.195500    7.599400     1XA   0  1.13400  1.13400 FAGB P1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0    4.142700    5.446200    8.580100     1XA   0 -0.95000 -0.95000 FAGB O1      2
  31     7 1     6 1     5 2     0 0     0 0     0 0    5.451100    8.187600    9.596300     1XA   0 -0.83340 -0.83340 FAGB N1      3
  25     9 1     8 1     5 1     0 0     0 0     0 0    7.458200    7.274700    8.585100     1XA   0 -0.83340 -0.83340 FAGB N2      4
   2     1 1     3 2     4 1     0 0     0 0     0 0    6.094700    7.365300    8.707000     1XA   0  0.59180  0.59180 FAGB C1      5
   3     3 1    12 1    11 1    10 1     0 0     0 0    3.979200    8.111100    9.746600     1XA   0  0.48950  0.48950 FAGB C2      6
   3     3 1    15 1    14 1    13 1     0 0     0 0    6.119400    8.927100   10.680400     1XA   0  0.48950  0.48950 FAGB C3      7
   3     4 1    18 1    17 1    16 1     0 0     0 0    8.060600    6.053300    7.975700     1XA   0  0.48950  0.48950 FAGB C4      8
   3     4 1    21 1    20 1    19 1     0 0     0 0    8.449000    8.255700    9.043700     1XA   0  0.48950  0.48950 FAGB C5      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.618300    8.951200   10.349800     1XA   0  0.00000  0.00000 FAGB H21    10
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.705700    7.184900   10.255700     1XA   0  0.00000  0.00000 FAGB H22    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.494100    8.210500    8.781600     1XA   0  0.00000  0.00000 FAGB H23    12
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.406800    9.189600   11.469600     1XA   0  0.00000  0.00000 FAGB H31    13
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.537500    9.857100   10.290500     1XA   0  0.00000  0.00000 FAGB H32    14
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.878600    8.300000   11.151300     1XA   0  0.00000  0.00000 FAGB H33    15
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.080300    5.928100    8.358300     1XA   0  0.00000  0.00000 FAGB H41    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.127100    6.175800    6.892900     1XA   0  0.00000  0.00000 FAGB H42    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.513500    5.161800    8.291600     1XA   0  0.00000  0.00000 FAGB H43    18
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.063100    9.269200    8.920700     1XA   0  0.00000  0.00000 FAGB H51    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.347800    8.192400    8.420100     1XA   0  0.00000  0.00000 FAGB H52    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.733700    8.049400   10.077500     1XA   0  0.00000  0.00000 FAGB H53    21
  15     1 2     0 0     0 0     0 0     0 0     0 0    5.910200    5.446600    6.618400     1XA   0 -0.95000 -0.95000 FAGB O1A    22
   2     1 1    25 1    24 2     0 0     0 0     0 0    3.958100    7.365600    6.492100     1XA   0  0.59180  0.59180 FAGB C1A    23
  31    23 2    27 1    26 1     0 0     0 0     0 0    4.601600    8.188200    5.603100     1XA   0 -0.83340 -0.83340 FAGB N1A    24
  25    23 1    29 1    28 1     0 0     0 0     0 0    2.594600    7.274800    6.614000     1XA   0 -0.83340 -0.83340 FAGB N2A    25
   3    24 1    32 1    31 1    30 1     0 0     0 0    6.073500    8.111800    5.452700     1XA   0  0.48950  0.48950 FAGB C2A    26
   3    24 1    35 1    34 1    33 1     0 0     0 0    3.933300    8.928000    4.519200     1XA   0  0.48950  0.48950 FAGB C3A    27
   3    25 1    38 1    37 1    36 1     0 0     0 0    1.992300    6.053200    7.223000     1XA   0  0.48950  0.48950 FAGB C4A    28
   3    25 1    41 1    40 1    39 1     0 0     0 0    1.603700    8.256000    6.155700     1XA   0  0.48950  0.48950 FAGB C5A    29
  41    26 1     0 0     0 0     0 0     0 0     0 0    6.434400    8.952200    4.849800     1XA   0  0.00000  0.00000 FAGB H21A   30
  41    26 1     0 0     0 0     0 0     0 0     0 0    6.347100    7.185900    4.943400     1XA   0  0.00000  0.00000 FAGB H22A   31
  41    26 1     0 0     0 0     0 0     0 0     0 0    6.558600    8.211000    6.417700     1XA   0  0.00000  0.00000 FAGB H23A   32
  41    27 1     0 0     0 0     0 0     0 0     0 0    4.645900    9.190800    3.730100     1XA   0  0.00000  0.00000 FAGB H31A   33
  41    27 1     0 0     0 0     0 0     0 0     0 0    3.515100    9.857900    4.909400     1XA   0  0.00000  0.00000 FAGB H32A   34
  41    27 1     0 0     0 0     0 0     0 0     0 0    3.174100    8.301000    4.048100     1XA   0  0.00000  0.00000 FAGB H33A   35
  41    28 1     0 0     0 0     0 0     0 0     0 0    0.972600    5.928100    6.840300     1XA   0  0.00000  0.00000 FAGB H41A   36
  41    28 1     0 0     0 0     0 0     0 0     0 0    1.925700    6.175300    8.305900     1XA   0  0.00000  0.00000 FAGB H42A   37
  41    28 1     0 0     0 0     0 0     0 0     0 0    2.539400    5.161900    6.906800     1XA   0  0.00000  0.00000 FAGB H43A   38
  41    29 1     0 0     0 0     0 0     0 0     0 0    1.989600    9.269400    6.279000     1XA   0  0.00000  0.00000 FAGB H51A   39
  41    29 1     0 0     0 0     0 0     0 0     0 0    0.705000    8.192400    6.779200     1XA   0  0.00000  0.00000 FAGB H52A   40
  41    29 1     0 0     0 0     0 0     0 0     0 0    1.319000    8.049900    5.121800     1XA   0  0.00000  0.00000 FAGB H53A   41
   26    [FAGCOF,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     4 2     5 1    15 1     0 0     0 0    3.185800    4.863700    1.688100     1XA   0  1.33280  1.33280 UNCH S1      1
  15     6 2     0 0     0 0     0 0     0 0     0 0    3.410300    2.997400    4.220300     1XA   0 -0.57000 -0.57000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.889900    5.191600    2.242900     1XA   0 -0.65000 -0.65000 UNCH O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.774800    5.694500    0.658000     1XA   0 -0.65000 -0.65000 UNCH O3      4
  25     1 1     6 1     8 1     0 0     0 0     0 0    4.277900    4.782700    2.943500     1XA   0 -0.68130 -0.68130 UNCH N1      5
   2     2 2     5 1     7 1     0 0     0 0     0 0    4.018900    4.033600    4.098800     1XA   0  0.75330  0.75330 UNCH C2      6
   3     6 1     8 1    16 1    17 1     0 0     0 0    4.761200    5.048500    4.995400     1XA   0  0.05300  0.05300 UNCH C3      7
   3     5 1     7 1     9 1    18 1     0 0     0 0    4.782600    5.947600    3.733900     1XA   0  0.41500  0.41500 UNCH C4      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    6.183700    6.575800    3.331700     1XA   0 -0.10800 -0.10800 UNCH C5      9
   2     9 2    11 1    19 1     0 0     0 0     0 0    6.837700    7.489700    4.186600     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 1    12 2    20 1     0 0     0 0     0 0    8.074900    8.057200    3.866600     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2    11 2    13 1    21 1     0 0     0 0     0 0    8.699800    7.728800    2.669800     1XA   0 -0.15000 -0.15000 UNCH C8     12
   2    12 1    14 2    22 1     0 0     0 0     0 0    8.085600    6.838500    1.797200     1XA   0 -0.15000 -0.15000 UNCH C9     13
   2     9 1    13 2    23 1     0 0     0 0     0 0    6.848700    6.274700    2.126300     1XA   0 -0.15000 -0.15000 UNCH C10    14
   3     1 1    24 1    25 1    26 1     0 0     0 0    3.155400    3.191500    1.074300     1XA   0  0.10520  0.10520 UNCH C12    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.727200    4.680200    5.351600     1XA   0  0.00000  0.00000 UNCH H31    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.168600    5.430800    5.829500     1XA   0  0.00000  0.00000 UNCH H32    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.009600    6.729600    3.785600     1XA   0  0.00000  0.00000 UNCH H4     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.367900    7.770800    5.128100     1XA   0  0.15000  0.15000 UNCH H6     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    8.545500    8.758400    4.551100     1XA   0  0.15000  0.15000 UNCH H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.659000    8.170400    2.413600     1XA   0  0.15000  0.15000 UNCH H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.561600    6.583700    0.853500     1XA   0  0.15000  0.15000 UNCH H9     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.390300    5.590700    1.413900     1XA   0  0.15000  0.15000 UNCH H10    23
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.549800    3.183200    0.165000     1XA   0  0.00000  0.00000 UNCH H121   24
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.703100    2.533500    1.816200     1XA   0  0.00000  0.00000 UNCH H122   25
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.175600    2.883200    0.838200     1XA   0  0.00000  0.00000 UNCH H123   26
   14    [FAGLII,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     2 1     0 0     0 0     0 0     0 0     0 0    2.427900    1.760600   -0.158200     1XA   0 -0.21120 -0.21120 UNCH CL1     1
  53     1 1     3 1     4 1     0 0     0 0     0 0    1.270400    3.333000   -0.941400     1XA   0  0.41320  0.41320 UNCH P1      2
  16     2 1     5 1     0 0     0 0     0 0     0 0   -0.052600    3.188900    0.021400     1XA   0 -0.18350 -0.18350 UNCH O1      3
  16     2 1    10 1     0 0     0 0     0 0     0 0    1.931200    4.584700   -0.108000     1XA   0 -0.18350 -0.18350 UNCH O2      4
   2     3 1     6 2    10 1     0 0     0 0     0 0   -0.016400    4.135300    1.007300     1XA   0  0.08250  0.08250 UNCH C1      5
   2     5 2     7 1    11 1     0 0     0 0     0 0   -0.968100    4.316900    1.988400     1XA   0 -0.15000 -0.15000 UNCH C2      6
   2     6 1     8 2    12 1     0 0     0 0     0 0   -0.753500    5.341300    2.915200     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 2     9 1    13 1     0 0     0 0     0 0    0.396600    6.150500    2.840300     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    1.349200    5.947500    1.837300     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     4 1     5 1     9 2     0 0     0 0     0 0    1.116500    4.932500    0.933500     1XA   0  0.08250  0.08250 UNCH C6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.848400    3.686400    2.039900     1XA   0  0.15000  0.15000 UNCH H2     11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.480900    5.514700    3.705500     1XA   0  0.15000  0.15000 UNCH H3     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.545400    6.940500    3.573400     1XA   0  0.15000  0.15000 UNCH H4     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.239300    6.562700    1.773400     1XA   0  0.15000  0.15000 UNCH H5     14
    8    [FAGVEO,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     5 2     0 0     0 0     0 0     0 0     0 0    6.093300    6.543300    3.322700     1XA   0 -0.57000 -0.57000 CHGB O1      1
  15     6 2     0 0     0 0     0 0     0 0     0 0    5.548200    6.790100    6.454300     1XA   0 -0.57000 -0.57000 CHGB O2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0    4.555500    3.761100    6.520200     1XA   0 -0.57000 -0.57000 CHGB O3      3
  15     8 2     0 0     0 0     0 0     0 0     0 0    5.100600    3.514300    3.388700     1XA   0 -0.57000 -0.57000 CHGB O4      4
   2     1 2     6 1     8 1     0 0     0 0     0 0    5.687800    5.809700    4.165800     1XA   0  0.57000  0.57000 CHGB C1      5
   2     2 2     5 1     7 1     0 0     0 0     0 0    5.430200    5.926400    5.645900     1XA   0  0.57000  0.57000 CHGB C2      6
   2     3 2     6 1     8 1     0 0     0 0     0 0    4.961000    4.494700    5.677100     1XA   0  0.57000  0.57000 CHGB C3      7
   2     4 2     5 1     7 1     0 0     0 0     0 0    5.218600    4.378100    4.197000     1XA   0  0.57000  0.57000 CHGB C4      8
   12    [FAGZOC,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     6 1     0 0     0 0     0 0     0 0     0 0   -0.379600    1.347000    5.688200     1XA   0 -0.11000 -0.11000 FAGZ BR1     1
  18     4 1     0 0     0 0     0 0     0 0     0 0    1.354200    1.281600    8.442800     1XA   0 -0.85000 -0.85000 FAGZ O1      2
  15     5 2     0 0     0 0     0 0     0 0     0 0   -2.938700    0.135700    6.840700     1XA   0 -0.57000 -0.57000 FAGZ O2      3
   2     2 1     6 2     7 1     0 0     0 0     0 0    0.106300    1.032700    8.481600     1XA   0 -0.13560 -0.13560 FAGZ C1      4
   2     3 2     6 1     8 1     0 0     0 0     0 0   -2.270100    0.663000    7.736400     1XA   0  0.54120  0.54120 FAGZ C2      5
   2     1 1     4 2     5 1     0 0     0 0     0 0   -0.825000    1.001500    7.500300     1XA   0  0.12440  0.12440 FAGZ C3      6
   2     4 1     9 2    10 1     0 0     0 0     0 0   -0.480500    0.663300    9.843500     1XA   0  0.54120  0.54120 FAGZ C2M     7
   2     5 1    10 2    11 1     0 0     0 0     0 0   -2.856900    1.032600    9.098100     1XA   0 -0.13560 -0.13560 FAGZ C1M     8
  15     7 2     0 0     0 0     0 0     0 0     0 0    0.188200    0.136300   10.739300     1XA   0 -0.57000 -0.57000 FAGZ O2M     9
   2     7 1     8 2    12 1     0 0     0 0     0 0   -1.925600    1.001700   10.079500     1XA   0  0.12440  0.12440 FAGZ C3M    10
  18     8 1     0 0     0 0     0 0     0 0     0 0   -4.104900    1.281400    9.136900     1XA   0 -0.85000 -0.85000 FAGZ O1M    11
  58    10 1     0 0     0 0     0 0     0 0     0 0   -2.371000    1.347700   11.891500     1XA   0 -0.11000 -0.11000 FAGZ BR1M   12
   29    [FAHPUZ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     4 1    17 1     0 0     0 0    4.257800    2.407500   12.728400     1XA   0  1.33280  1.33280 FAHN S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    5.401000    3.149200   12.239800     1XA   0 -0.65000 -0.65000 FAHN O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.434900    1.057300   13.234700     1XA   0 -0.65000 -0.65000 FAHN O2      3
  25     1 1     5 1    12 1     0 0     0 0     0 0    3.037500    2.351800   11.574800     1XA   0 -0.69270 -0.69270 FAHN N1      4
   2     4 1     6 2    10 1     0 0     0 0     0 0    2.888900    3.422700   10.642100     1XA   0  0.19900  0.19900 FAHN C1      5
   2     5 2     7 1    18 1     0 0     0 0     0 0    3.845700    3.921300    9.776500     1XA   0 -0.15000 -0.15000 FAHN C2      6
   2     6 1     8 2    19 1     0 0     0 0     0 0    3.468600    4.921000    8.876100     1XA   0 -0.15000 -0.15000 FAHN C3      7
   2     7 2     9 1    20 1     0 0     0 0     0 0    2.147300    5.392000    8.843700     1XA   0 -0.15000 -0.15000 FAHN C4      8
   2     8 1    10 2    21 1     0 0     0 0     0 0    1.185600    4.869600    9.710900     1XA   0 -0.15000 -0.15000 FAHN C5      9
   2     5 1     9 2    11 1     0 0     0 0     0 0    1.571100    3.877500   10.602200     1XA   0 -0.14350 -0.14350 FAHN C6     10
   3    10 1    12 1    13 1    22 1     0 0     0 0    0.740900    3.207100   11.660300     1XA   0  0.28170  0.28170 FAHN C7     11
   3     4 1    11 1    16 1    23 1     0 0     0 0    1.677500    2.000600   12.068300     1XA   0  0.62570  0.62570 FAHN C8     12
   2    11 1    14 2    24 1     0 0     0 0     0 0    0.462100    4.159000   12.805700     1XA   0 -0.28820 -0.28820 FAHN C9     13
   2    13 2    15 1    25 1     0 0     0 0     0 0    1.069600    4.008700   13.994800     1XA   0 -0.28820 -0.28820 FAHN C10    14
   3    14 1    16 1    17 1    26 1     0 0     0 0    2.038200    2.877300   14.261100     1XA   0  0.40820  0.40820 FAHN C11    15
  26    12 1    15 1    29 1     0 0     0 0     0 0    1.619800    1.698500   13.494800     1XA   0 -0.90000 -0.90000 FAHN N2     16
   3     1 1    15 1    27 1    28 1     0 0     0 0    3.480500    3.340100   14.028500     1XA   0  0.10520  0.10520 FAHN C12    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.862500    3.541600    9.777700     1XA   0  0.15000  0.15000 FAHN H2     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.205400    5.331000    8.189000     1XA   0  0.15000  0.15000 FAHN H3     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.872100    6.170400    8.135300     1XA   0  0.15000  0.15000 FAHN H4     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.165400    5.239800    9.688100     1XA   0  0.15000  0.15000 FAHN H5     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.203600    2.822200   11.259900     1XA   0  0.00000  0.00000 FAHN H7     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.357900    1.107600   11.514500     1XA   0  0.00000  0.00000 FAHN H8     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.231000    4.978200   12.639700     1XA   0  0.15000  0.15000 FAHN H9     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.881500    4.718000   14.796800     1XA   0  0.15000  0.15000 FAHN H10    25
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.926900    2.621800   15.322300     1XA   0  0.00000  0.00000 FAHN H11    26
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.554500    4.398500   13.756300     1XA   0  0.00000  0.00000 FAHN H121   27
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.088500    3.171600   14.924200     1XA   0  0.00000  0.00000 FAHN H122   28
  43    16 1     0 0     0 0     0 0     0 0     0 0    2.248300    0.911100   13.680000     1XA   0  0.36000  0.36000 FAHN H13    29
   26    [FAHSUC,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     6 2     2 1     0 0     0 0     0 0     0 0    1.658000    4.193500    0.002900     1XA   0 -0.62000 -0.62000 FAHS N1      1
   2     1 1    21 1     3 2     0 0     0 0     0 0    1.294500    5.499000    0.003100     1XA   0  0.52100  0.52100 FAHS C2      2
  31     2 2    12 1     4 1     0 0     0 0     0 0    2.140700    6.549800    0.015900     1XA   0 -0.21000 -0.21000 FAHS N3      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    3.453800    6.265900    0.022000     1XA   0  0.47800  0.47800 FAHS C4      4
   2     4 2     7 1     6 1     0 0     0 0     0 0    3.873500    4.933600    0.022200     1XA   0  0.11700  0.11700 FAHS C5      5
   2     1 2     5 1    13 1     0 0     0 0     0 0    2.968400    3.897600    0.022300     1XA   0  0.41000  0.41000 FAHS C6      6
  25     5 1    20 1     8 1     0 0     0 0     0 0    5.264100    4.895100    0.001100     1XA   0 -0.54700 -0.54700 FAHS N7      7
   2     7 1    10 2     9 1     0 0     0 0     0 0    5.748300    6.202500   -0.014300     1XA   0  0.69000  0.69000 FAHS C8      8
  25     4 1     8 1    11 1     0 0     0 0     0 0    4.621000    7.053300    0.013800     1XA   0 -0.47710 -0.47710 FAHS N9      9
  15     8 2     0 0     0 0     0 0     0 0     0 0    6.919100    6.527900   -0.050300     1XA   0 -0.57000 -0.57000 FAHS O10    10
   3     9 1    24 1    22 1    19 1     0 0     0 0    4.720800    8.482900   -0.014300     1XA   0  0.30010  0.30010 FAHS C11    11
   3     3 1    25 1    17 1    15 1     0 0     0 0    1.618100    7.910300    0.010800     1XA   0  0.48800  0.48800 FAHS C12    12
  25     6 1    23 1    14 1     0 0     0 0     0 0    3.414500    2.577000   -0.032000     1XA   0 -0.86910 -0.86910 FAHS N13    13
   3    13 1    26 1    18 1    16 1     0 0     0 0    2.379000    1.552300   -0.014600     1XA   0  0.36910  0.36910 FAHS C14    14
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.969200    8.415900    0.912700     1XA   0  0.00000  0.00000 FAHS H1     15
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.851000    0.566900   -0.079400     1XA   0  0.00000  0.00000 FAHS H2     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.525000    7.893300    0.013900     1XA   0  0.00000  0.00000 FAHS H3     17
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.800400    1.586700    0.914800     1XA   0  0.00000  0.00000 FAHS H4     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.231900    8.899900    0.869600     1XA   0  0.00000  0.00000 FAHS H5     19
  43     7 1     0 0     0 0     0 0     0 0     0 0    5.851200    4.074000   -0.062400     1XA   0  0.37000  0.37000 FAHS H6     20
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.224400    5.693900   -0.011100     1XA   0  0.15000  0.15000 FAHS H7     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.768700    8.796600   -0.010700     1XA   0  0.00000  0.00000 FAHS H8     22
  43    13 1     0 0     0 0     0 0     0 0     0 0    4.127900    2.395200    0.670900     1XA   0  0.40000  0.40000 FAHS H9     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.249800    8.862100   -0.924700     1XA   0  0.00000  0.00000 FAHS H5L    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.965700    8.408200   -0.896800     1XA   0  0.00000  0.00000 FAHS H1L    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.704600    1.651700   -0.871900     1XA   0  0.00000  0.00000 FAHS H4L    26
   23    [FAHYUI,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    11 1    10 1     0 0     0 0     0 0     0 0    2.698500    3.314000    6.030000     1XA   0 -0.37100 -0.37100 FAHY S1      1
  18     3 1     0 0     0 0     0 0     0 0     0 0    1.027400    2.560200    8.188700     1XA   0 -0.63300 -0.63300 FAHY O1      2
  31     2 1    12 1    10 2     0 0     0 0     0 0    1.545800    3.722300    8.335200     1XA   0  0.53000  0.53000 FAHY N1      3
   2    10 1     9 1     5 2     0 0     0 0     0 0    2.913000    5.616100    7.540400     1XA   0  0.08620  0.08620 FAHY C1      4
   2     4 2    13 1     6 1     0 0     0 0     0 0    4.288300    5.748100    7.745600     1XA   0 -0.15000 -0.15000 FAHY C2      5
   2     5 1    14 1     7 2     0 0     0 0     0 0    4.846000    7.021400    7.858800     1XA   0 -0.15000 -0.15000 FAHY C3      6
   2     6 2    15 1     8 1     0 0     0 0     0 0    4.032600    8.151700    7.761300     1XA   0 -0.15000 -0.15000 FAHY C4      7
   2     7 1    16 1     9 2     0 0     0 0     0 0    2.660200    8.013900    7.545100     1XA   0 -0.15000 -0.15000 FAHY C5      8
   2     4 1     8 2    17 1     0 0     0 0     0 0    2.095300    6.743700    7.431000     1XA   0 -0.15000 -0.15000 FAHY C6      9
   2     1 1     3 2     4 1     0 0     0 0     0 0    2.327600    4.283900    7.428100     1XA   0  0.05880  0.05880 FAHY C7     10
   3     1 1    20 1    19 1    18 1     0 0     0 0    1.144200    3.470600    5.121300     1XA   0  0.23000  0.23000 FAHY C8     11
   3     3 1    23 1    22 1    21 1     0 0     0 0    1.208700    4.411300    9.602300     1XA   0  0.09900  0.09900 FAHY C9     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.927200    4.870800    7.815600     1XA   0  0.15000  0.15000 FAHY H2     13
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.915800    7.133700    8.017800     1XA   0  0.15000  0.15000 FAHY H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.471500    9.143300    7.845900     1XA   0  0.15000  0.15000 FAHY H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.034100    8.898900    7.459000     1XA   0  0.15000  0.15000 FAHY H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.028800    6.646300    7.246600     1XA   0  0.15000  0.15000 FAHY H6     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.916400    4.524200    4.937900     1XA   0  0.00000  0.00000 FAHY H81    18
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.316500    3.014900    5.669800     1XA   0  0.00000  0.00000 FAHY H82    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.239400    2.963600    4.157300     1XA   0  0.00000  0.00000 FAHY H83    20
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.729300    3.697600   10.278400     1XA   0  0.00000  0.00000 FAHY H91    21
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.514400    5.224900    9.382000     1XA   0  0.00000  0.00000 FAHY H92    22
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.125200    4.780800   10.068000     1XA   0  0.00000  0.00000 FAHY H93    23
   25    [FAHZET,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     4 2     5 2     6 1     0 0     0 0    3.777000    1.417400   10.042700     1XA   0  1.62170  1.62170 UNCH S1      1
  16     1 1     7 1     0 0     0 0     0 0     0 0    3.911400    0.325500    8.853200     1XA   0 -0.26040 -0.26040 UNCH O1      2
  15     9 2     0 0     0 0     0 0     0 0     0 0    3.107100   -1.295500   12.564400     1XA   0 -0.57000 -0.57000 UNCH O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.456900    2.005300    9.981800     1XA   0 -0.65000 -0.65000 UNCH O3      4
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.962100    2.245000   10.050000     1XA   0 -0.65000 -0.65000 UNCH O4      5
  25     1 1     9 1    22 1     0 0     0 0     0 0    3.829600    0.506400   11.411400     1XA   0 -0.79430 -0.79430 UNCH N1      6
   2     2 1     8 2    11 1     0 0     0 0     0 0    3.416900   -0.950300    9.012100     1XA   0  0.04830  0.04830 UNCH C1      7
   2     7 2     9 1    10 1     0 0     0 0     0 0    3.102800   -1.515500   10.195700     1XA   0 -0.12380 -0.12380 UNCH C2      8
   2     3 2     6 1     8 1     0 0     0 0     0 0    3.325800   -0.784400   11.476800     1XA   0  0.79190  0.79190 UNCH C3      9
   3     8 1    23 1    24 1    25 1     0 0     0 0    2.529000   -2.894600   10.379500     1XA   0  0.13820  0.13820 UNCH C4     10
   2     7 1    12 2    16 1     0 0     0 0     0 0    3.271800   -1.648200    7.728500     1XA   0  0.02840  0.02840 UNCH C5     11
   2    11 2    13 1    17 1     0 0     0 0     0 0    2.191500   -1.348600    6.889000     1XA   0 -0.15000 -0.15000 UNCH C6     12
   2    12 1    14 2    18 1     0 0     0 0     0 0    2.047100   -2.009000    5.667600     1XA   0 -0.15000 -0.15000 UNCH C7     13
   2    13 2    15 1    19 1     0 0     0 0     0 0    2.981700   -2.967200    5.277300     1XA   0 -0.15000 -0.15000 UNCH C8     14
   2    14 1    16 2    20 1     0 0     0 0     0 0    4.063800   -3.265100    6.104700     1XA   0 -0.15000 -0.15000 UNCH C9     15
   2    11 1    15 2    21 1     0 0     0 0     0 0    4.211200   -2.606600    7.326800     1XA   0 -0.15000 -0.15000 UNCH C10    16
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.457600   -0.599400    7.178600     1XA   0  0.15000  0.15000 UNCH H1     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.207100   -1.773200    5.018800     1XA   0  0.15000  0.15000 UNCH H2     18
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.869200   -3.478800    4.324400     1XA   0  0.15000  0.15000 UNCH H3     19
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.795100   -4.007700    5.795400     1XA   0  0.15000  0.15000 UNCH H4     20
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.064500   -2.843700    7.958000     1XA   0  0.15000  0.15000 UNCH H5     21
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.906000    1.025800   12.278200     1XA   0  0.42000  0.42000 UNCH H6     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.281500   -3.391700    9.437800     1XA   0  0.00000  0.00000 UNCH H7     23
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.241100   -3.533400   10.912800     1XA   0  0.00000  0.00000 UNCH H8     24
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.602200   -2.846400   10.961900     1XA   0  0.00000  0.00000 UNCH H9     25
   18    [FAJWIW,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     7 1    10 1     0 0     0 0     0 0     0 0    2.824900    5.825700    5.055300     1XA   0 -0.43000 -0.43000 UNCH O1      1
  15     8 2     0 0     0 0     0 0     0 0     0 0    7.106700    5.382100    3.482900     1XA   0 -0.57000 -0.57000 UNCH O2      2
  16     9 1    11 1     0 0     0 0     0 0     0 0    4.176400    2.079500    2.832800     1XA   0 -0.43000 -0.43000 UNCH O3      3
  25     8 1    11 1    12 1     0 0     0 0     0 0    5.609900    3.759100    3.181400     1XA   0 -0.49000 -0.49000 UNCH N1      4
  25     8 1    10 2     0 0     0 0     0 0     0 0    5.013800    5.705500    4.302500     1XA   0 -0.66100 -0.66100 UNCH N3      5
  25    10 1    11 2     0 0     0 0     0 0     0 0    3.451700    3.975300    3.970500     1XA   0 -0.66100 -0.66100 UNCH N5      6
   3     1 1    13 1    14 1    15 1     0 0     0 0    3.118300    7.122000    5.582600     1XA   0  0.28000  0.28000 UNCH C1      7
   2     2 2     4 1     5 1     0 0     0 0     0 0    5.960800    4.977900    3.653400     1XA   0  0.84100  0.84100 UNCH C2      8
   3     3 1    16 1    17 1    18 1     0 0     0 0    2.864900    1.523000    2.983000     1XA   0  0.28000  0.28000 UNCH C3      9
   2     1 1     5 2     6 1     0 0     0 0     0 0    3.844000    5.190800    4.427700     1XA   0  0.81100  0.81100 UNCH C4     10
   2     3 1     4 1     6 2     0 0     0 0     0 0    4.360400    3.309500    3.363100     1XA   0  0.66000  0.66000 UNCH C6     11
  43     4 1     0 0     0 0     0 0     0 0     0 0    6.299000    3.208100    2.698800     1XA   0  0.37000  0.37000 UNCH H1     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.902600    7.058700    6.343300     1XA   0  0.00000  0.00000 UNCH H11    13
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.405800    7.807400    4.779300     1XA   0  0.00000  0.00000 UNCH H12    14
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.210300    7.506700    6.055200     1XA   0  0.00000  0.00000 UNCH H13    15
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.862200    0.536400    2.511600     1XA   0  0.00000  0.00000 UNCH H31    16
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.619900    1.401200    4.042700     1XA   0  0.00000  0.00000 UNCH H32    17
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.123100    2.149900    2.478600     1XA   0  0.00000  0.00000 UNCH H33    18
   28    [FAMHAC,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     0 0     0 0     0 0     0 0     0 0   -2.747500   -1.551000   10.688100     1XA   0 -0.67730 -0.67730 UNCH S1      1
  53     1 2     3 1     4 1     9 1     0 0     0 0   -1.887100   -0.575400    9.235000     1XA   0  1.35540  1.35540 UNCH P1      2
  16     2 1     7 1     0 0     0 0     0 0     0 0   -0.278600   -0.403100    9.508400     1XA   0 -0.55120 -0.55120 UNCH O1      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.944400   -1.231100    7.699200     1XA   0 -0.80790 -0.80790 UNCH N1      4
   3     4 1    15 1    16 1    17 1     0 0     0 0   -1.316900   -0.488500    6.606300     1XA   0  0.27000  0.27000 UNCH C1      5
   3     4 1    18 1    19 1    20 1     0 0     0 0   -1.552000   -2.638100    7.587400     1XA   0  0.27000  0.27000 UNCH C2      6
   3     3 1     8 1    14 1    21 1     0 0     0 0    0.129600    0.965800    9.708900     1XA   0  0.42350  0.42350 UNCH C3      7
   2     7 1     9 2    13 1     0 0     0 0     0 0   -1.043100    1.858200    9.386100     1XA   0 -0.14350 -0.14350 UNCH C4      8
   2     2 1     8 2    10 1     0 0     0 0     0 0   -2.216900    1.149800    9.103700     1XA   0 -0.13900 -0.13900 UNCH C5      9
   2     9 1    11 2    22 1     0 0     0 0     0 0   -3.399400    1.803400    8.789100     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 2    12 1    23 1     0 0     0 0     0 0   -3.398600    3.197400    8.750200     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2    11 1    13 2    24 1     0 0     0 0     0 0   -2.225800    3.914500    9.025100     1XA   0 -0.15000 -0.15000 UNCH C8     12
   2     8 1    12 2    25 1     0 0     0 0     0 0   -1.040500    3.247100    9.344800     1XA   0 -0.15000 -0.15000 UNCH C9     13
   3     7 1    26 1    27 1    28 1     0 0     0 0    0.611800    1.119600   11.142500     1XA   0  0.00000  0.00000 UNCH C10    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.231800   -0.421200    6.737200     1XA   0  0.00000  0.00000 UNCH H11    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.717800    0.526400    6.537000     1XA   0  0.00000  0.00000 UNCH H12    16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.521800   -0.957300    5.637100     1XA   0  0.00000  0.00000 UNCH H13    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.732900   -3.025200    6.578300     1XA   0  0.00000  0.00000 UNCH H21    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.493100   -2.776200    7.830900     1XA   0  0.00000  0.00000 UNCH H22    19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.143400   -3.265200    8.260600     1XA   0  0.00000  0.00000 UNCH H23    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.943700    1.165300    9.004200     1XA   0  0.00000  0.00000 UNCH H3     21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.305000    1.240900    8.580500     1XA   0  0.15000  0.15000 UNCH H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -4.314000    3.732900    8.508300     1XA   0  0.15000  0.15000 UNCH H7     23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.241800    5.001800    8.992600     1XA   0  0.15000  0.15000 UNCH H8     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.138500    3.813900    9.558200     1XA   0  0.15000  0.15000 UNCH H9     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.969600    2.134600   11.342300     1XA   0  0.00000  0.00000 UNCH H101   26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.188100    0.891600   11.856400     1XA   0  0.00000  0.00000 UNCH H102   27
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.426300    0.416600   11.347700     1XA   0  0.00000  0.00000 UNCH H103   28
   12    [FAMYUN,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     2 1     0 0     0 0     0 0     0 0     0 0   -0.029500    2.152900    5.755200     1XA   0  0.00600  0.00600 FAMY BR1     1
  25     1 1     3 1     7 1     0 0     0 0     0 0    0.045600    3.552000    6.990100     1XA   0 -0.12600 -0.12600 FAMY N1      2
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.925100    3.581900    8.034500     1XA   0  0.56900  0.56900 FAMY C2      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.770700    2.751000    8.333400     1XA   0 -0.57000 -0.57000 FAMY O2      4
   3     3 1     6 1     9 1    10 1     0 0     0 0    0.698000    4.846600    8.808700     1XA   0  0.06100  0.06100 FAMY C3      5
   3     5 1     7 1    11 1    12 1     0 0     0 0   -0.430000    5.551400    8.078900     1XA   0  0.06100  0.06100 FAMY C4      6
   2     2 1     6 1     8 2     0 0     0 0     0 0   -0.773800    4.643300    6.935300     1XA   0  0.56900  0.56900 FAMY C5      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -1.650800    4.888700    6.119600     1XA   0 -0.57000 -0.57000 FAMY O5      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.417200    4.606100    9.838300     1XA   0  0.00000  0.00000 FAMY H31     9
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.610300    5.450200    8.809400     1XA   0  0.00000  0.00000 FAMY H32    10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.303000    5.680900    8.725200     1XA   0  0.00000  0.00000 FAMY H41    11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.109900    6.525000    7.696300     1XA   0  0.00000  0.00000 FAMY H42    12
   13    [FAPLUD,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     8 2     7 1     3 1     2 1     0 0     0 0    3.225700    1.060400    2.149200     1XA   0  1.88930  1.88930 FAPL P1      1
  25     1 1    11 1     6 1     0 0     0 0     0 0    2.968200    0.635500    0.555800     1XA   0 -0.68600 -0.68600 FAPL N1      2
  25     1 1    12 1     5 1     0 0     0 0     0 0    2.701700    2.641800    2.046000     1XA   0 -0.68600 -0.68600 FAPL N2      3
  25    13 1     6 1     5 1     0 0     0 0     0 0    1.161100    2.060000    0.434300     1XA   0 -0.49000 -0.49000 FAPL N3      4
   2     3 1     4 1     9 2     0 0     0 0     0 0    1.648100    2.986800    1.296100     1XA   0  0.69000  0.69000 FAPL C1      5
   2     2 1     4 1    10 2     0 0     0 0     0 0    1.902400    1.072300   -0.125900     1XA   0  0.69000  0.69000 FAPL C2      6
  51     1 1     0 0     0 0     0 0     0 0     0 0    5.122500    0.996100    2.575100     1XA   0 -0.67730 -0.67730 FAPL S1      7
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.259500    0.292100    3.010900     1XA   0 -0.70000 -0.70000 FAPL O1      8
  15     5 2     0 0     0 0     0 0     0 0     0 0    1.172800    4.115700    1.358900     1XA   0 -0.57000 -0.57000 FAPL O2      9
  15     6 2     0 0     0 0     0 0     0 0     0 0    1.636800    0.622600   -1.235700     1XA   0 -0.57000 -0.57000 FAPL O3     10
  43     2 1     0 0     0 0     0 0     0 0     0 0    3.470100   -0.146300    0.172700     1XA   0  0.37000  0.37000 FAPL H1     11
  43     3 1     0 0     0 0     0 0     0 0     0 0    3.011800    3.303900    2.735400     1XA   0  0.37000  0.37000 FAPL H2     12
  43     4 1     0 0     0 0     0 0     0 0     0 0    0.423200    2.407600   -0.165600     1XA   0  0.37000  0.37000 FAPL H3     13
   24    [FARMAM,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    16 1    17 1     0 0     0 0     0 0    7.857800    6.742500    2.177000     1XA   0 -0.18100 -0.18100 UNCH C1      1
   2     1 2     3 1    18 1     0 0     0 0     0 0    7.465500    6.813500    3.460700     1XA   0 -0.15000 -0.15000 UNCH C2      2
   2     2 1     4 2    19 1     0 0     0 0     0 0    7.413400    5.593500    4.253300     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 2     5 1    20 1     0 0     0 0     0 0    7.748300    4.396800    3.732200     1XA   0 -0.10500 -0.10500 UNCH C4      4
   2     4 1     6 2    16 1     0 0     0 0     0 0    8.165500    4.308700    2.373300     1XA   0  0.14150  0.14150 UNCH C41     5
  25     5 2     7 1     0 0     0 0     0 0     0 0    8.539200    3.273200    1.640500     1XA   0 -0.56530 -0.56530 UNCH N5      6
   2     6 1     8 1    15 2     0 0     0 0     0 0    8.820600    3.806900    0.423800     1XA   0  0.45440  0.45440 UNCH C51     7
  25     7 1     9 2     0 0     0 0     0 0     0 0    9.247900    3.343800   -0.779200     1XA   0 -0.56530 -0.56530 UNCH N6      8
   2     8 2    10 1    14 1     0 0     0 0     0 0    9.312100    4.422900   -1.540900     1XA   0  0.14150  0.14150 UNCH C61     9
   2     9 1    11 2    21 1     0 0     0 0     0 0    9.691900    4.590400   -2.903300     1XA   0 -0.10500 -0.10500 UNCH C7     10
   2    10 2    12 1    22 1     0 0     0 0     0 0    9.672000    5.818500   -3.457600     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 1    13 2    23 1     0 0     0 0     0 0    9.269400    6.993200   -2.697800     1XA   0 -0.15000 -0.15000 UNCH C9     12
   2    12 2    14 1    24 1     0 0     0 0     0 0    8.908900    6.847200   -1.411100     1XA   0 -0.18100 -0.18100 UNCH C10    13
  25     9 1    13 1    15 1     0 0     0 0     0 0    8.930900    5.577200   -0.842900     1XA   0  0.33420  0.33420 UNCH N11    14
   2     7 2    14 1    16 1     0 0     0 0     0 0    8.624300    5.148100    0.405500     1XA   0 -0.30320 -0.30320 UNCH C111   15
  25     1 1     5 1    15 1     0 0     0 0     0 0    8.202800    5.504700    1.643100     1XA   0  0.33420  0.33420 UNCH N12    16
  41     1 1     0 0     0 0     0 0     0 0     0 0    7.919000    7.608600    1.533200     1XA   0  0.15000  0.15000 UNCH H1     17
  41     2 1     0 0     0 0     0 0     0 0     0 0    7.185900    7.752900    3.926000     1XA   0  0.15000  0.15000 UNCH H2     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    7.093500    5.674400    5.288200     1XA   0  0.15000  0.15000 UNCH H3     19
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.710100    3.487100    4.320700     1XA   0  0.15000  0.15000 UNCH H4     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    9.991400    3.714300   -3.467400     1XA   0  0.15000  0.15000 UNCH H7     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.959300    5.959900   -4.495500     1XA   0  0.15000  0.15000 UNCH H8     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.270000    7.960500   -3.189100     1XA   0  0.15000  0.15000 UNCH H9     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.599600    7.676400   -0.790500     1XA   0  0.15000  0.15000 UNCH H10    24
   22    [FARSOG,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0    3.049500    6.216600    2.618000     1XA   0  0.44140  0.44140 FARS S1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    3.501700    4.951700    1.632800     1XA   0 -0.50950 -0.50950 FARS N1      2
   2     2 2     4 1     6 1     0 0     0 0     0 0    3.994800    5.501400    0.519800     1XA   0  0.24280  0.24280 FARS C1      3
   2     3 1     5 2     7 1     0 0     0 0     0 0    4.001800    6.966000    0.535000     1XA   0  0.24280  0.24280 FARS C2      4
  25     1 1     4 2     0 0     0 0     0 0     0 0    3.513800    7.497300    1.659200     1XA   0 -0.50950 -0.50950 FARS N2      5
   2     3 1     8 2    14 1     0 0     0 0     0 0    4.530900    4.741200   -0.604500     1XA   0  0.09200  0.09200 FARS C3      6
   2     4 1     9 2    15 1     0 0     0 0     0 0    4.545200    7.744100   -0.573500     1XA   0  0.09200  0.09200 FARS C4      7
   2     6 2    10 1    16 1     0 0     0 0     0 0    4.170800    3.461200   -0.895200     1XA   0  0.13000  0.13000 FARS C5      8
   2     7 2    11 1    17 1     0 0     0 0     0 0    4.197400    9.033200   -0.837600     1XA   0  0.13000  0.13000 FARS C6      9
   1     8 1    12 3     0 0     0 0     0 0     0 0    3.195800    2.742600   -0.139600     1XA   0  0.49210  0.49210 FARS C7     10
   1     9 1    13 3     0 0     0 0     0 0     0 0    3.229100    9.745200   -0.067200     1XA   0  0.49210  0.49210 FARS C8     11
  24    10 3     0 0     0 0     0 0     0 0     0 0    2.386600    2.139200    0.432800     1XA   0 -0.55710 -0.55710 FARS N3     12
  24    11 3     0 0     0 0     0 0     0 0     0 0    2.425700   10.344400    0.517600     1XA   0 -0.55710 -0.55710 FARS N4     13
   2     6 1    15 1    18 2     0 0     0 0     0 0    5.489700    5.514000   -1.387400     1XA   0  0.24280  0.24280 FARS C1B    14
   2     7 1    14 1    19 2     0 0     0 0     0 0    5.496600    6.978600   -1.372300     1XA   0  0.24280  0.24280 FARS C2B    15
   1     8 1    20 3     0 0     0 0     0 0     0 0    4.676100    2.755100   -2.028400     1XA   0  0.49210  0.49210 FARS C7B    16
   1     9 1    21 3     0 0     0 0     0 0     0 0    4.709500    9.757700   -1.956000     1XA   0  0.49210  0.49210 FARS C8B    17
  25    14 2    22 1     0 0     0 0     0 0     0 0    6.456100    4.976500   -2.136700     1XA   0 -0.50950 -0.50950 FARS N1B    18
  25    15 2    22 1     0 0     0 0     0 0     0 0    6.468200    7.522100   -2.110400     1XA   0 -0.50950 -0.50950 FARS N2B    19
  24    16 3     0 0     0 0     0 0     0 0     0 0    5.042400    2.161500   -2.955700     1XA   0 -0.55710 -0.55710 FARS N3B    20
  24    17 3     0 0     0 0     0 0     0 0     0 0    5.081500   10.366800   -2.870900     1XA   0 -0.55710 -0.55710 FARS N4B    21
  49    18 1    19 1     0 0     0 0     0 0     0 0    7.296500    6.252400   -2.800800     1XA   0  0.44140  0.44140 FARS S1B    22
   12    [FARWEA,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0    0.656800    0.726100   12.361600     1XA   0 -0.75000 -0.75000 CHGB S1      1
  51     5 1     0 0     0 0     0 0     0 0     0 0    1.243300    2.236200    9.833600     1XA   0 -0.75000 -0.75000 CHGB S2      2
  25     5 1     6 2     0 0     0 0     0 0     0 0    0.275000    3.269700   12.148300     1XA   0 -0.80800 -0.80800 CHGB N1      3
  25     6 1     8 1     9 1     0 0     0 0     0 0    1.403800    5.023800   10.988800     1XA   0 -0.85000 -0.85000 CHGB N2      4
   2     1 2     2 1     3 1     0 0     0 0     0 0    0.735600    2.151500   11.451300     1XA   0  0.85800  0.85800 CHGB C1      5
   2     3 2     4 1     7 1     0 0     0 0     0 0    0.549800    4.508000   11.926200     1XA   0  0.43900  0.43900 CHGB C2      6
   3     6 1    10 1    11 1    12 1     0 0     0 0   -0.165300    5.520300   12.795300     1XA   0  0.06100  0.06100 CHGB C3      7
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.064500    5.851100   10.518800     1XA   0  0.40000  0.40000 CHGB H1      8
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.644200    4.293200   10.307700     1XA   0  0.40000  0.40000 CHGB H2      9
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.576300    5.042100   13.688900     1XA   0  0.00000  0.00000 CHGB H3     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.982000    5.968300   12.221900     1XA   0  0.00000  0.00000 CHGB H4     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.530300    6.307100   13.100900     1XA   0  0.00000  0.00000 CHGB H5     12
   15    [FASGUB,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     4 1     6 1     0 0     0 0     0 0    1.546300    0.328900    0.540400     1XA   0  0.55000  0.55000 UNCH C1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0    1.543400    1.359700   -0.270000     1XA   0 -0.50300 -0.50300 UNCH N1      2
  26     2 1     8 1     9 1     0 0     0 0     0 0    2.091900    1.123400   -1.496400     1XA   0 -0.66700 -0.66700 UNCH N2      3
  25     1 1     5 1    10 1     0 0     0 0     0 0    2.093800   -0.899900    0.202600     1XA   0 -0.46100 -0.46100 UNCH N3      4
  26     4 1    11 1    12 1     0 0     0 0     0 0    2.557300   -1.738600    1.250000     1XA   0 -0.70900 -0.70900 UNCH N4      5
  25     1 1     7 1    13 1     0 0     0 0     0 0    1.012000    0.362900    1.816000     1XA   0 -0.46100 -0.46100 UNCH N5      6
  26     6 1    14 1    15 1     0 0     0 0     0 0    0.030500    1.350800    2.081000     1XA   0 -0.70900 -0.70900 UNCH N6      7
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.326500    2.027100   -1.918700     1XA   0  0.36000  0.36000 UNCH H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.363200    0.753300   -2.115300     1XA   0  0.36000  0.36000 UNCH H2      9
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.681300   -0.766800   -0.625900     1XA   0  0.40000  0.40000 UNCH H3     10
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.907800   -2.617900    0.863500     1XA   0  0.36000  0.36000 UNCH H4     11
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.355300   -1.292500    1.713900     1XA   0  0.36000  0.36000 UNCH H5     12
  43     6 1     0 0     0 0     0 0     0 0     0 0    0.859600   -0.582700    2.171900     1XA   0  0.40000  0.40000 UNCH H6     13
  43     7 1     0 0     0 0     0 0     0 0     0 0    0.437200    2.257900    1.824100     1XA   0  0.36000  0.36000 UNCH H7     14
  43     7 1     0 0     0 0     0 0     0 0     0 0   -0.736900    1.238100    1.412400     1XA   0  0.36000  0.36000 UNCH H8     15
   39    [FASJIS,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     4 1     6 1     9 1     0 0     0 0    0.642500    2.549100    8.946100     1XA   0  1.48430  1.48430 FASG P1      1
  53     5 1     7 1     8 1    10 1     0 0     0 0   -2.286900    3.987800    8.552600     1XA   0  1.50370  1.50370 FASG P2      2
  51     1 1     0 0     0 0     0 0     0 0     0 0    2.108100    3.800700    8.587300     1XA   0 -0.67730 -0.67730 FASG S1      3
  16     1 1    11 1     0 0     0 0     0 0     0 0    1.113900    1.104100    9.513800     1XA   0 -0.35370 -0.35370 FASG O1      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -2.114900    5.067200    7.525500     1XA   0 -0.70000 -0.70000 FASG O2      5
  26     1 1     7 1    17 1     0 0     0 0     0 0   -0.452000    2.193100    7.705700     1XA   0 -0.53790 -0.53790 FASG N1      6
  26     2 1     6 1    21 1     0 0     0 0     0 0   -1.914300    2.461000    7.988400     1XA   0 -0.62790 -0.62790 FASG N2      7
  26     2 1     9 1    27 1     0 0     0 0     0 0   -1.272400    4.235500    9.855800     1XA   0 -0.62790 -0.62790 FASG N3      8
  26     1 1     8 1    18 1     0 0     0 0     0 0   -0.385800    3.069900   10.200200     1XA   0 -0.53790 -0.53790 FASG N4      9
  26     2 1    19 1    20 1     0 0     0 0     0 0   -3.803600    3.833500    9.172800     1XA   0 -0.80790 -0.80790 FASG N5     10
   2     4 1    12 2    16 1     0 0     0 0     0 0    1.731200    0.098000    8.829600     1XA   0  0.08250  0.08250 FASG C1     11
   2    11 2    13 1    22 1     0 0     0 0     0 0    1.653900   -1.163900    9.424300     1XA   0 -0.15000 -0.15000 FASG C2     12
   2    12 1    14 2    23 1     0 0     0 0     0 0    2.249400   -2.270100    8.817200     1XA   0 -0.15000 -0.15000 FASG C3     13
   2    13 2    15 1    24 1     0 0     0 0     0 0    2.932300   -2.115500    7.613700     1XA   0 -0.15000 -0.15000 FASG C4     14
   2    14 1    16 2    25 1     0 0     0 0     0 0    3.021600   -0.855300    7.024800     1XA   0 -0.15000 -0.15000 FASG C5     15
   2    11 1    15 2    26 1     0 0     0 0     0 0    2.424000    0.252500    7.633500     1XA   0 -0.15000 -0.15000 FASG C6     16
   3     6 1    28 1    29 1    30 1     0 0     0 0   -0.181900    2.646800    6.344100     1XA   0  0.27000  0.27000 FASG C7     17
   3     9 1    31 1    32 1    33 1     0 0     0 0    0.195700    3.314000   11.515500     1XA   0  0.27000  0.27000 FASG C8     18
   3    10 1    34 1    35 1    36 1     0 0     0 0   -3.994900    3.163800   10.454200     1XA   0  0.27000  0.27000 FASG C9     19
   3    10 1    37 1    38 1    39 1     0 0     0 0   -4.636800    5.031500    9.121900     1XA   0  0.27000  0.27000 FASG C10    20
  43     7 1     0 0     0 0     0 0     0 0     0 0   -2.229400    1.781900    8.675300     1XA   0  0.36000  0.36000 FASG H1     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.123600   -1.290100   10.364700     1XA   0  0.15000  0.15000 FASG H2     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.181600   -3.249300    9.283700     1XA   0  0.15000  0.15000 FASG H3     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.400000   -2.973500    7.137700     1XA   0  0.15000  0.15000 FASG H4     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.564900   -0.731400    6.091000     1XA   0  0.15000  0.15000 FASG H5     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.538900    1.215800    7.151700     1XA   0  0.15000  0.15000 FASG H6     26
  43     8 1     0 0     0 0     0 0     0 0     0 0   -0.690800    5.044200    9.623900     1XA   0  0.36000  0.36000 FASG H7     27
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.194500    3.737800    6.262500     1XA   0  0.00000  0.00000 FASG H8     28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.915500    2.238100    5.639600     1XA   0  0.00000  0.00000 FASG H9     29
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.796700    2.293500    6.008000     1XA   0  0.00000  0.00000 FASG H10    30
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.846100    4.194800   11.522100     1XA   0  0.00000  0.00000 FASG H11    31
  41    18 1     0 0     0 0     0 0     0 0     0 0   -0.589400    3.458900   12.266100     1XA   0  0.00000  0.00000 FASG H12    32
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.786600    2.450600   11.837100     1XA   0  0.00000  0.00000 FASG H13    33
  41    19 1     0 0     0 0     0 0     0 0     0 0   -3.454700    2.212500   10.483500     1XA   0  0.00000  0.00000 FASG H14    34
  41    19 1     0 0     0 0     0 0     0 0     0 0   -5.051200    2.923200   10.618900     1XA   0  0.00000  0.00000 FASG H15    35
  41    19 1     0 0     0 0     0 0     0 0     0 0   -3.645900    3.778900   11.290500     1XA   0  0.00000  0.00000 FASG H16    36
  41    20 1     0 0     0 0     0 0     0 0     0 0   -4.666100    5.435400    8.104600     1XA   0  0.00000  0.00000 FASG H17    37
  41    20 1     0 0     0 0     0 0     0 0     0 0   -4.253100    5.810700    9.789000     1XA   0  0.00000  0.00000 FASG H18    38
  41    20 1     0 0     0 0     0 0     0 0     0 0   -5.674600    4.812000    9.396600     1XA   0  0.00000  0.00000 FASG H19    39
   35    [FATLIV,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     5 1     6 1     7 1     0 0     0 0   -1.800400   -1.739900    9.790500     1XA   0  1.49180  1.49180 FASJ P1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0   -1.141800   -2.131500   11.084600     1XA   0 -0.70000 -0.70000 FASJ O1      2
  15     8 2     0 0     0 0     0 0     0 0     0 0   -0.765900    1.007300   10.450200     1XA   0 -0.57000 -0.57000 FASJ O2      3
  16    13 1    19 1     0 0     0 0     0 0     0 0    0.759900    5.018700    7.604600     1XA   0 -0.36250 -0.36250 FASJ O3      4
  25     1 1     8 1    20 1     0 0     0 0     0 0   -0.875900   -0.664700    8.887100     1XA   0 -0.68600 -0.68600 FASJ N1      5
  26     1 1    15 1    16 1     0 0     0 0     0 0   -3.319100   -1.094700    9.887500     1XA   0 -0.58390 -0.58390 FASJ N2      6
  26     1 1    17 1    18 1     0 0     0 0     0 0   -1.961400   -2.998000    8.713600     1XA   0 -0.58390 -0.58390 FASJ N3      7
   2     3 2     5 1     9 1     0 0     0 0     0 0   -0.503200    0.565400    9.339300     1XA   0  0.54380  0.54380 FASJ C1      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    0.237000    1.418000    8.367800     1XA   0  0.08620  0.08620 FASJ C2      9
   2     9 2    11 1    21 1     0 0     0 0     0 0    1.050400    0.866900    7.369200     1XA   0 -0.15000 -0.15000 FASJ C3     10
   2    10 1    12 2    22 1     0 0     0 0     0 0    1.721100    1.706400    6.480800     1XA   0 -0.15000 -0.15000 FASJ C4     11
   2    11 2    13 1    23 1     0 0     0 0     0 0    1.586500    3.090600    6.595800     1XA   0 -0.15000 -0.15000 FASJ C5     12
   2     4 1    12 1    14 2     0 0     0 0     0 0    0.793900    3.651500    7.600900     1XA   0  0.08250  0.08250 FASJ C6     13
   2     9 1    13 2    24 1     0 0     0 0     0 0    0.121300    2.811800    8.488600     1XA   0 -0.15000 -0.15000 FASJ C7     14
   3     6 1    16 1    25 1    26 1     0 0     0 0   -4.221800   -1.583500   10.924500     1XA   0 -0.04200 -0.04200 FASJ C8     15
   3     6 1    15 1    27 1    28 1     0 0     0 0   -3.624500   -0.206000   11.005200     1XA   0 -0.04200 -0.04200 FASJ C9     16
   3     7 1    18 1    29 1    30 1     0 0     0 0   -0.953300   -4.053500    8.719200     1XA   0 -0.04200 -0.04200 FASJ C10    17
   3     7 1    17 1    31 1    32 1     0 0     0 0   -2.344300   -4.306900    9.234600     1XA   0 -0.04200 -0.04200 FASJ C11    18
   3     4 1    33 1    34 1    35 1     0 0     0 0    0.021300    5.640300    8.649900     1XA   0  0.28000  0.28000 FASJ C12    19
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.821200   -0.895800    7.911700     1XA   0  0.37000  0.37000 FASJ H1     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.195900   -0.206100    7.285800     1XA   0  0.15000  0.15000 FASJ H2     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.357300    1.287900    5.704900     1XA   0  0.15000  0.15000 FASJ H3     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.113700    3.742600    5.902500     1XA   0  0.15000  0.15000 FASJ H4     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.503400    3.210600    9.282400     1XA   0  0.15000  0.15000 FASJ H5     24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.261900   -1.674500   10.641400     1XA   0  0.10000  0.10000 FASJ H6     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.848000   -2.340600   11.602800     1XA   0  0.10000  0.10000 FASJ H7     26
  41    16 1     0 0     0 0     0 0     0 0     0 0   -2.841300   -0.026400   11.733000     1XA   0  0.10000  0.10000 FASJ H8     27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -4.249100    0.645700   10.772200     1XA   0  0.10000  0.10000 FASJ H9     28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.146500   -3.977700    9.438900     1XA   0  0.10000  0.10000 FASJ H10    29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.685600   -4.462300    7.753800     1XA   0  0.10000  0.10000 FASJ H11    30
  41    18 1     0 0     0 0     0 0     0 0     0 0   -2.484100   -4.401900   10.304700     1XA   0  0.10000  0.10000 FASJ H12    31
  41    18 1     0 0     0 0     0 0     0 0     0 0   -3.025600   -4.878700    8.618400     1XA   0  0.10000  0.10000 FASJ H13    32
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.118400    6.723500    8.528800     1XA   0  0.00000  0.00000 FASJ H14    33
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.042900    5.391800    8.581400     1XA   0  0.00000  0.00000 FASJ H15    34
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.427700    5.377300    9.632200     1XA   0  0.00000  0.00000 FASJ H16    35
   15    [FAXFUF10,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     9 2     0 0     0 0     0 0     0 0     0 0    6.753200    1.644000    2.966500     1XA   0 -0.57000 -0.57000 FAXF O6      1
  25    11 1     9 1     6 1     0 0     0 0     0 0    6.466300    1.644000    5.236200     1XA   0 -0.68540 -0.68540 FAXF N1      2
  31    13 1     7 1     6 2     0 0     0 0     0 0    8.214200    1.644000    6.765500     1XA   0 -0.59940 -0.59940 FAXF N3      3
  25    15 1    10 1     5 1     0 0     0 0     0 0   10.848900    1.644000    4.541600     1XA   0  0.29960  0.29960 FAXF N8      4
  25     4 1     7 2     0 0     0 0     0 0     0 0   10.428700    1.644000    5.828400     1XA   0 -0.70680 -0.70680 FAXF N9      5
   2     2 1     3 2    12 1     0 0     0 0     0 0    6.928700    1.644000    6.475800     1XA   0  0.55880  0.55880 FAXF C2      6
   2     3 1     5 2     8 1     0 0     0 0     0 0    9.110000    1.644000    5.718000     1XA   0  0.58380  0.58380 FAXF C4      7
   2     7 1    10 2     9 1     0 0     0 0     0 0    8.664300    1.644000    4.398300     1XA   0 -0.08600 -0.08600 FAXF C5      8
   2     1 2     2 1     8 1     0 0     0 0     0 0    7.279400    1.644000    4.061700     1XA   0  1.03700  1.03700 FAXF C6      9
   2     4 1     8 2    14 1     0 0     0 0     0 0    9.812900    1.644000    3.640400     1XA   0 -0.30160 -0.30160 FAXF C7     10
  43     2 1     0 0     0 0     0 0     0 0     0 0    5.464800    1.644000    5.078400     1XA   0  0.45000  0.45000 FAXF H1     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.218200    1.644000    7.293100     1XA   0  0.15000  0.15000 FAXF H2     12
  44     3 1     0 0     0 0     0 0     0 0     0 0    8.593100    1.644000    7.706000     1XA   0  0.45000  0.45000 FAXF H3     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    9.992700    1.644000    2.572200     1XA   0  0.15000  0.15000 FAXF H7     14
  43     4 1     0 0     0 0     0 0     0 0     0 0   11.850500    1.644000    4.352700     1XA   0  0.27000  0.27000 FAXF H8     15
   22    [FAXVAB,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     5 1     3 2     2 2     0 0     0 0    2.977000    6.591000   -2.477700     1XA   0  1.57600  1.57600 FAXV S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.080700    6.192900   -3.317500     1XA   0 -0.65000 -0.65000 FAXV O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.899700    7.920000   -1.919500     1XA   0 -0.65000 -0.65000 FAXV O2      3
  15    13 2     0 0     0 0     0 0     0 0     0 0    1.388200    4.837100    0.492000     1XA   0 -0.57000 -0.57000 FAXV O3      4
  25     1 1    15 1     7 1     0 0     0 0     0 0    1.583000    6.318400   -3.361500     1XA   0 -0.75700 -0.75700 FAXV N1      5
  25     1 1    14 1    13 1     0 0     0 0     0 0    2.756600    5.483900   -1.250800     1XA   0 -0.73000 -0.73000 FAXV N2      6
   2     5 1    12 1     8 2     0 0     0 0     0 0    0.374200    6.382300   -2.610800     1XA   0  0.19900  0.19900 FAXV C1      7
   2     7 2    16 1     9 1     0 0     0 0     0 0   -0.791600    6.789800   -3.266700     1XA   0 -0.15000 -0.15000 FAXV C2      8
   2     8 1    17 1    10 2     0 0     0 0     0 0   -2.015800    6.780000   -2.595200     1XA   0 -0.15000 -0.15000 FAXV C3      9
   2     9 2    18 1    11 1     0 0     0 0     0 0   -2.085600    6.333100   -1.277600     1XA   0 -0.15000 -0.15000 FAXV C4     10
   2    10 1    19 1    12 2     0 0     0 0     0 0   -0.932100    5.882800   -0.634400     1XA   0 -0.15000 -0.15000 FAXV C5     11
   2     7 1    11 2    13 1     0 0     0 0     0 0    0.301100    5.892100   -1.304500     1XA   0  0.08620  0.08620 FAXV C6     12
   2     4 2     6 1    12 1     0 0     0 0     0 0    1.500400    5.371300   -0.605300     1XA   0  0.72010  0.72010 FAXV C7     13
   3     6 1    22 1    21 1    20 1     0 0     0 0    3.987900    5.126700   -0.521700     1XA   0  0.35570  0.35570 FAXV C8     14
  43     5 1     0 0     0 0     0 0     0 0     0 0    1.603500    6.871800   -4.217400     1XA   0  0.42000  0.42000 FAXV H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.761500    7.121700   -4.301400     1XA   0  0.15000  0.15000 FAXV H2     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.917900    7.113200   -3.103900     1XA   0  0.15000  0.15000 FAXV H3     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.039500    6.321800   -0.754500     1XA   0  0.15000  0.15000 FAXV H4     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.000000    5.515800    0.388600     1XA   0  0.15000  0.15000 FAXV H5     19
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.216200    5.888800    0.229300     1XA   0  0.00000  0.00000 FAXV H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.858200    4.163300   -0.017800     1XA   0  0.00000  0.00000 FAXV H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.842500    5.013700   -1.194300     1XA   0  0.00000  0.00000 FAXV H8     22
   24    [FAXVEF,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31     7 1     6 2     2 1     0 0     0 0     0 0    4.839100    5.311100    8.120000     1XA   0 -0.21000 -0.21000 FAXV N1      1
   2     1 1    11 1     3 2     0 0     0 0     0 0    4.701200    4.607300    9.269300     1XA   0  0.21100  0.21100 FAXV C2      2
   2     2 2    12 1     4 1     0 0     0 0     0 0    3.472400    4.536900    9.914600     1XA   0 -0.15000 -0.15000 FAXV C3      3
   2     3 1    13 1     5 2     0 0     0 0     0 0    2.380300    5.202700    9.374400     1XA   0 -0.15000 -0.15000 FAXV C4      4
   2     4 2    14 1     6 1     0 0     0 0     0 0    2.537300    5.928400    8.201200     1XA   0 -0.15000 -0.15000 FAXV C5      5
   2     1 2     5 1    15 1     0 0     0 0     0 0    3.784000    5.972700    7.587900     1XA   0  0.21100  0.21100 FAXV C6      6
   3     1 1    17 1    16 1     8 1     0 0     0 0    6.166100    5.384700    7.461000     1XA   0  0.48800  0.48800 FAXV C7      7
   3     7 1    19 1    18 1     9 1     0 0     0 0    6.466300    4.099800    6.694200     1XA   0  0.00000  0.00000 FAXV C8      8
   3     8 1    21 1    20 1    10 1     0 0     0 0    5.552400    3.894700    5.485100     1XA   0  0.00000  0.00000 FAXV C9      9
   3     9 1    24 1    23 1    22 1     0 0     0 0    5.952200    2.660900    4.690400     1XA   0  0.00000  0.00000 FAXV C10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.580900    4.104100    9.660700     1XA   0  0.15000  0.15000 FAXV H2     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.366400    3.967000   10.835300     1XA   0  0.15000  0.15000 FAXV H3     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.410000    5.158000    9.867700     1XA   0  0.15000  0.15000 FAXV H4     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.691600    6.457600    7.766800     1XA   0  0.15000  0.15000 FAXV H5     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.945700    6.528800    6.668800     1XA   0  0.15000  0.15000 FAXV H6     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.905400    5.547500    8.254000     1XA   0  0.00000  0.00000 FAXV H71    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.185200    6.261800    6.805200     1XA   0  0.00000  0.00000 FAXV H72    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.388900    3.233200    7.361300     1XA   0  0.00000  0.00000 FAXV H81    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.507300    4.143300    6.350900     1XA   0  0.00000  0.00000 FAXV H82    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.595900    4.772900    4.830700     1XA   0  0.00000  0.00000 FAXV H91    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.513000    3.779900    5.810500     1XA   0  0.00000  0.00000 FAXV H92    21
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.285000    2.530000    3.832800     1XA   0  0.00000  0.00000 FAXV H101   22
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.975900    2.751400    4.313300     1XA   0  0.00000  0.00000 FAXV H102   23
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.891700    1.759700    5.308900     1XA   0  0.00000  0.00000 FAXV H103   24
   26    [FAXVIJ,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    21 1    20 1     2 2     0 0     0 0     0 0    2.803200    3.293200    4.307100     1XA   0 -0.18100 -0.18100 FAXV C1      1
   2     1 2    22 1     3 1     0 0     0 0     0 0    2.309300    2.154500    3.791600     1XA   0 -0.15000 -0.15000 FAXV C2      2
   2     2 1    23 1     4 2     0 0     0 0     0 0    1.188000    1.508200    4.448200     1XA   0 -0.15000 -0.15000 FAXV C3      3
   2     3 2    24 1     5 1     0 0     0 0     0 0    0.628000    2.033700    5.553100     1XA   0 -0.10500 -0.10500 FAXV C4      4
   2     4 1    20 1     6 2     0 0     0 0     0 0    1.137700    3.245800    6.099600     1XA   0  0.14150  0.14150 FAXV C41     5
  25     5 2     7 1     0 0     0 0     0 0     0 0    0.732900    3.946800    7.134000     1XA   0 -0.56530 -0.56530 FAXV N5      6
   2     6 1    19 2     8 1     0 0     0 0     0 0    1.577100    5.018500    7.197100     1XA   0  0.22720  0.22720 FAXV C51     7
   2     7 1    25 1     9 2     0 0     0 0     0 0    1.558900    6.079000    8.119800     1XA   0 -0.15000 -0.15000 FAXV C6      8
   2     8 2    14 1    10 1     0 0     0 0     0 0    2.517100    7.103200    8.035000     1XA   0 -0.14350 -0.14350 FAXV C7      9
   3     9 1    13 1    12 1    11 1     0 0     0 0    2.479500    8.258500    9.006700     1XA   0  1.16350  1.16350 FAXV C71    10
  56    10 1     0 0     0 0     0 0     0 0     0 0    1.977000    7.918700   10.224400     1XA   0 -0.34000 -0.34000 FAXV F1     11
  56    10 1     0 0     0 0     0 0     0 0     0 0    3.712700    8.784300    9.245000     1XA   0 -0.34000 -0.34000 FAXV F2     12
  56    10 1     0 0     0 0     0 0     0 0     0 0    1.713700    9.286100    8.552400     1XA   0 -0.34000 -0.34000 FAXV F3     13
   2     9 1    26 1    15 2     0 0     0 0     0 0    3.482700    7.052800    7.020300     1XA   0 -0.15000 -0.15000 FAXV C8     14
   2    14 2    19 1    16 1     0 0     0 0     0 0    3.515700    5.988900    6.096500     1XA   0  0.13300  0.13300 FAXV C9     15
  31    15 1    18 2    17 1     0 0     0 0     0 0    4.584000    6.008100    5.117600     1XA   0  0.90700  0.90700 FAXV N9     16
  18    16 1     0 0     0 0     0 0     0 0     0 0    4.637300    6.985800    4.362000     1XA   0 -0.52000 -0.52000 FAXV O91    17
  15    16 2     0 0     0 0     0 0     0 0     0 0    5.365400    5.049600    5.120400     1XA   0 -0.52000 -0.52000 FAXV O92    18
   2     7 2    15 1    20 1     0 0     0 0     0 0    2.542500    4.978600    6.189000     1XA   0 -0.15160 -0.15160 FAXV C91    19
  25     1 1     5 1    19 1     0 0     0 0     0 0    2.233300    3.836900    5.463500     1XA   0  0.33420  0.33420 FAXV N10    20
  41     1 1     0 0     0 0     0 0     0 0     0 0    3.634200    3.802800    3.841200     1XA   0  0.15000  0.15000 FAXV H1     21
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.725400    1.703400    2.896400     1XA   0  0.15000  0.15000 FAXV H2     22
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.809400    0.584800    4.019700     1XA   0  0.15000  0.15000 FAXV H3     23
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.212400    1.557100    6.045400     1XA   0  0.15000  0.15000 FAXV H4     24
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.792700    6.089800    8.892400     1XA   0  0.15000  0.15000 FAXV H6     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.226600    7.849600    6.951500     1XA   0  0.15000  0.15000 FAXV H8     26
   12    [FAZBAJ,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     9 1     0 0     0 0     0 0     0 0    0.817900   10.779700    1.476900     1XA   0 -0.33100 -0.33100 FAZB S1      1
  18     3 1     0 0     0 0     0 0     0 0     0 0    0.569200    8.646400    3.085800     1XA   0 -0.85000 -0.85000 FAZB O1      2
   2     1 1     2 1     4 2     0 0     0 0     0 0    0.374800    9.895700    3.004100     1XA   0 -0.04900 -0.04900 FAZB C1      3
   2     3 2     5 1     6 1     0 0     0 0     0 0   -0.156100   10.694000    3.981000     1XA   0  0.13000  0.13000 FAZB C2      4
   1     4 1     7 3     0 0     0 0     0 0     0 0   -0.362500   12.103400    3.856400     1XA   0  0.49210  0.49210 FAZB C3      5
   1     4 1     8 3     0 0     0 0     0 0     0 0   -0.553800   10.139700    5.242100     1XA   0  0.49210  0.49210 FAZB C4      6
  24     5 3     0 0     0 0     0 0     0 0     0 0   -0.554100   13.251200    3.814100     1XA   0 -0.55710 -0.55710 FAZB N3      7
  24     6 3     0 0     0 0     0 0     0 0     0 0   -0.907400    9.792500    6.296300     1XA   0 -0.55710 -0.55710 FAZB N4      8
   3     1 1    10 1    11 1    12 1     0 0     0 0    1.468500    9.444800    0.443300     1XA   0  0.23000  0.23000 FAZB C5      9
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.348600    8.984100    0.900900     1XA   0  0.00000  0.00000 FAZB H1     10
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.704800    8.685900    0.251400     1XA   0  0.00000  0.00000 FAZB H2     11
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.772700    9.865500   -0.519500     1XA   0  0.00000  0.00000 FAZB H3     12
   12    [FAZKUM,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     6 1     0 0     0 0     0 0     0 0     0 0    5.368100    0.272100    3.254800     1XA   0 -0.14000 -0.14000 UNCH CL1     1
  57     5 1     0 0     0 0     0 0     0 0     0 0    5.260200    0.067800   -1.221300     1XA   0 -0.37010 -0.37010 UNCH CL2     2
  57     5 1     0 0     0 0     0 0     0 0     0 0    6.793800    2.834200   -0.135100     1XA   0 -0.37010 -0.37010 UNCH CL3     3
  57     5 1     0 0     0 0     0 0     0 0     0 0    3.761100    2.084100    0.908600     1XA   0 -0.37010 -0.37010 UNCH CL4     4
  60     2 1     3 1     4 1     6 1     0 0     0 0    5.555400    1.304500    0.360800     1XA   0  1.33930  1.33930 UNCH SI1     5
   2     1 1     5 1     7 2     0 0     0 0     0 0    6.337000    0.324600    1.752900     1XA   0 -0.08900 -0.08900 UNCH C1      6
   2     6 2     8 1     9 1     0 0     0 0     0 0    7.538000   -0.324600    1.710800     1XA   0 -0.08900 -0.08900 UNCH C1B     7
  57     7 1     0 0     0 0     0 0     0 0     0 0    8.506900   -0.272100    0.208900     1XA   0 -0.14000 -0.14000 UNCH CL1B    8
  60     7 1    10 1    11 1    12 1     0 0     0 0    8.319600   -1.304500    3.102900     1XA   0  1.33930  1.33930 UNCH SI1B    9
  57     9 1     0 0     0 0     0 0     0 0     0 0    8.614800   -0.067800    4.685000     1XA   0 -0.37010 -0.37010 UNCH CL2B   10
  57     9 1     0 0     0 0     0 0     0 0     0 0    7.081200   -2.834200    3.598800     1XA   0 -0.37010 -0.37010 UNCH CL3B   11
  57     9 1     0 0     0 0     0 0     0 0     0 0   10.113900   -2.084100    2.555100     1XA   0 -0.37010 -0.37010 UNCH CL4B   12
   32    [FBATNB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    23 1     7 2     3 1     0 0     0 0     0 0    3.221500    1.352700    1.648800     1XA   0  0.10000  0.10000 FBAT C1      1
   3    22 1    14 1    13 1     8 1     0 0     0 0    4.920800    1.754100   -1.009300     1XA   0  0.00000  0.00000 FBAT C2      2
   2     1 1    24 1     4 2     0 0     0 0     0 0    4.192200    0.525200    2.257100     1XA   0  0.13300  0.13300 FBAT C3      3
   2     3 2    12 1     5 1     0 0     0 0     0 0    3.879700   -0.646200    2.982500     1XA   0 -0.15000 -0.15000 FBAT C4      4
   2     4 1    25 1     6 2     0 0     0 0     0 0    2.545200   -1.013100    3.148300     1XA   0  0.13300  0.13300 FBAT C5      5
   2     5 2    15 1     7 1     0 0     0 0     0 0    1.534000   -0.212300    2.623600     1XA   0 -0.15000 -0.15000 FBAT C6      6
   2     1 2     6 1    26 1     0 0     0 0     0 0    1.886600    0.950600    1.908400     1XA   0  0.13300  0.13300 FBAT C7      7
   3     2 1    23 1    10 1     9 1     0 0     0 0    3.661900    2.513400   -0.578400     1XA   0  0.36910  0.36910 FBAT C8      8
   3     8 1    18 1    17 1    16 1     0 0     0 0    2.451000    1.923600   -1.316300     1XA   0  0.00000  0.00000 FBAT C9      9
   3     8 1    21 1    20 1    19 1     0 0     0 0    3.800400    3.987700   -1.012700     1XA   0  0.00000  0.00000 FBAT C10    10
  56    23 1     0 0     0 0     0 0     0 0     0 0    4.652000    3.095300    1.454500     1XA   0 -0.05300 -0.05300 FBAT F1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.682600   -1.245100    3.415200     1XA   0  0.15000  0.15000 FBAT H1     12
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.815900    2.143000   -0.513200     1XA   0  0.00000  0.00000 FBAT H2     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.084900    1.845600   -2.089500     1XA   0  0.00000  0.00000 FBAT H3     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.483200   -0.462400    2.774400     1XA   0  0.15000  0.15000 FBAT H4     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.538900    2.489800   -1.102600     1XA   0  0.00000  0.00000 FBAT H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.599600    1.954200   -2.402300     1XA   0  0.00000  0.00000 FBAT H6     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.278900    0.876700   -1.045200     1XA   0  0.00000  0.00000 FBAT H7     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.680600    4.458200   -0.559800     1XA   0  0.00000  0.00000 FBAT H8     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.924900    4.572400   -0.706600     1XA   0  0.00000  0.00000 FBAT H9     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.900900    4.076100   -2.100400     1XA   0  0.00000  0.00000 FBAT H10    21
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.836600    0.685200   -0.789500     1XA   0  0.00000  0.00000 FBAT H11    22
  25     1 1     8 1    11 1     0 0     0 0     0 0    3.463300    2.510200    0.898100     1XA   0 -0.41610 -0.41610 FBAT N1     23
  31     3 1    28 2    27 1     0 0     0 0     0 0    5.608900    0.828500    2.212500     1XA   0  0.90700  0.90700 FBAT N2     24
  31     5 1    30 2    29 1     0 0     0 0     0 0    2.205300   -2.227700    3.900600     1XA   0  0.90700  0.90700 FBAT N3     25
  31     7 1    32 2    31 1     0 0     0 0     0 0    0.771000    1.788300    1.492900     1XA   0  0.90700  0.90700 FBAT N4     26
  18    24 1     0 0     0 0     0 0     0 0     0 0    6.272500    0.250000    1.343900     1XA   0 -0.52000 -0.52000 FBAT O1     27
  15    24 2     0 0     0 0     0 0     0 0     0 0    6.053600    1.555600    3.108200     1XA   0 -0.52000 -0.52000 FBAT O2     28
  18    25 1     0 0     0 0     0 0     0 0     0 0    3.141600   -2.923000    4.313700     1XA   0 -0.52000 -0.52000 FBAT O3     29
  15    25 2     0 0     0 0     0 0     0 0     0 0    1.005400   -2.477100    4.069100     1XA   0 -0.52000 -0.52000 FBAT O4     30
  18    26 1     0 0     0 0     0 0     0 0     0 0   -0.065500    1.261000    0.747700     1XA   0 -0.52000 -0.52000 FBAT O5     31
  15    26 2     0 0     0 0     0 0     0 0     0 0    0.714100    2.935000    1.950200     1XA   0 -0.52000 -0.52000 FBAT O6     32
   24    [FECXEQ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1    11 2    13 1     0 0     0 0     0 0    4.828900    2.979100    4.246600     1XA   0  0.39000  0.39000 UNCH C1      1
   2     1 1     3 1    12 2     0 0     0 0     0 0    3.349700    2.878900    4.413700     1XA   0  0.55560  0.55560 UNCH C2      2
   2     2 1     4 1     6 2     0 0     0 0     0 0    2.789500    1.511900    4.652000     1XA   0  0.01440  0.01440 UNCH C3      3
   2     3 1     5 2    14 1     0 0     0 0     0 0    3.352900    0.758800    5.758900     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 2    10 1    15 1     0 0     0 0     0 0    4.436000    1.099100    6.470700     1XA   0 -0.05000 -0.05000 UNCH C5      5
   2     3 2     7 1     8 1     0 0     0 0     0 0    1.752700    1.094100    3.880000     1XA   0 -0.27640 -0.27640 UNCH C6      6
   3     6 1    16 1    17 1    18 1     0 0     0 0    1.195800    1.891800    2.717100     1XA   0  0.13820  0.13820 UNCH C7      7
   3     6 1    19 1    20 1    21 1     0 0     0 0    1.018000   -0.217600    4.043200     1XA   0  0.13820  0.13820 UNCH C8      8
   3    10 1    22 1    23 1    24 1     0 0     0 0    6.401600    2.303300    7.340700     1XA   0  0.36910  0.36910 UNCH C9      9
  25     5 1     9 1    11 1     0 0     0 0     0 0    5.341300    2.141800    6.332600     1XA   0 -0.42710 -0.42710 UNCH N1     10
  25     1 2    10 1     0 0     0 0     0 0     0 0    5.727300    2.646500    5.118300     1XA   0 -0.49200 -0.49200 UNCH N2     11
  15     2 2     0 0     0 0     0 0     0 0     0 0    2.680400    3.895700    4.280800     1XA   0 -0.57000 -0.57000 UNCH O1     12
  41     1 1     0 0     0 0     0 0     0 0     0 0    5.141200    3.392300    3.275500     1XA   0  0.06000  0.06000 UNCH H1     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.827700   -0.130300    6.089400     1XA   0  0.15000  0.15000 UNCH H4     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.678200    0.476600    7.331600     1XA   0  0.15000  0.15000 UNCH H5     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.899400    2.623900    2.312800     1XA   0  0.00000  0.00000 UNCH H71    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.279800    2.408500    3.020400     1XA   0  0.00000  0.00000 UNCH H72    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.951000    1.226000    1.881500     1XA   0  0.00000  0.00000 UNCH H73    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.361100   -0.832800    4.875500     1XA   0  0.00000  0.00000 UNCH H81    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.125300   -0.821900    3.135700     1XA   0  0.00000  0.00000 UNCH H82    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.048800   -0.027100    4.204300     1XA   0  0.00000  0.00000 UNCH H83    21
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.992600    2.209400    8.352700     1XA   0  0.00000  0.00000 UNCH H91    22
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.860100    3.295500    7.263000     1XA   0  0.00000  0.00000 UNCH H92    23
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.180000    1.545400    7.201500     1XA   0  0.00000  0.00000 UNCH H93    24
   18    [FEGSEP,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 1     4 1     7 1     0 0     0 0   -0.677800    1.157200    7.780300     1XA   0  1.24240  1.24240 UNCH P1      1
  16     1 1    11 1     0 0     0 0     0 0     0 0    0.856500    1.019600    7.334400     1XA   0 -0.77120 -0.77120 UNCH O1      2
  16     1 1    12 1     0 0     0 0     0 0     0 0   -1.388500    0.464100    6.519000     1XA   0 -0.77120 -0.77120 UNCH O2      3
  18     1 1     0 0     0 0     0 0     0 0     0 0   -1.123300    2.566000    7.978800     1XA   0 -0.70000 -0.70000 UNCH O3      4
  15    10 2     0 0     0 0     0 0     0 0     0 0   -4.077300    0.698500   10.456200     1XA   0 -0.57000 -0.57000 UNCH O4      5
  25     7 1    10 1    14 1     0 0     0 0     0 0   -2.315800   -0.276200    9.336400     1XA   0 -0.73010 -0.73010 UNCH N1      6
   3     1 1     6 1     8 1    13 1     0 0     0 0   -0.913000    0.012700    9.153000     1XA   0  0.30010  0.30010 UNCH C1      7
   3     7 1     9 1    15 1    16 1     0 0     0 0   -0.514000    0.576700   10.505900     1XA   0  0.00000  0.00000 UNCH C2      8
   3     8 1    10 1    17 1    18 1     0 0     0 0   -1.773200    1.297100   10.987500     1XA   0  0.06100  0.06100 UNCH C3      9
   2     5 2     6 1     9 1     0 0     0 0     0 0   -2.881300    0.565300   10.273000     1XA   0  0.56900  0.56900 UNCH C4     10
  42     2 1     0 0     0 0     0 0     0 0     0 0    1.260600    0.139200    7.441000     1XA   0  0.50000  0.50000 UNCH H1     11
  42     3 1     0 0     0 0     0 0     0 0     0 0   -1.437000    1.089700    5.768500     1XA   0  0.50000  0.50000 UNCH H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.396500   -0.926800    8.935000     1XA   0  0.00000  0.00000 UNCH H3     13
  43     6 1     0 0     0 0     0 0     0 0     0 0   -2.916100   -0.652600    8.609500     1XA   0  0.37000  0.37000 UNCH H4     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.354500    1.239500   10.459500     1XA   0  0.00000  0.00000 UNCH H5     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.283400   -0.242300   11.198700     1XA   0  0.00000  0.00000 UNCH H6     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.780800    2.346200   10.678900     1XA   0  0.00000  0.00000 UNCH H7     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.890800    1.221800   12.071200     1XA   0  0.00000  0.00000 UNCH H8     18
   14    [FEHDAX,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     3 1     4 2     0 0     0 0     0 0    0.676000    2.676200    0.891300     1XA   0 -0.08000 -0.08000 UNCH C1      1
   3     1 1     3 1     5 1     8 1     0 0     0 0    0.191900    3.485800    1.942800     1XA   0 -0.06000 -0.06000 UNCH C2      2
   3     1 1     2 1     9 1    10 1     0 0     0 0    1.697200    3.028000    1.791900     1XA   0 -0.16000 -0.16000 UNCH C3      3
   2     1 2    11 1    12 1     0 0     0 0     0 0    0.392600    2.027900   -0.217300     1XA   0 -0.30000 -0.30000 UNCH C4      4
   2     2 1     6 2     7 1     0 0     0 0     0 0   -0.623500    2.863400    3.003700     1XA   0  0.63000  0.63000 UNCH C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -0.244800    2.823100    4.165600     1XA   0 -0.57000 -0.57000 UNCH O1      6
  25     5 1    13 1    14 1     0 0     0 0     0 0   -1.830600    2.369900    2.610000     1XA   0 -0.80000 -0.80000 UNCH N1      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.024400    4.523400    1.724000     1XA   0  0.10000  0.10000 UNCH H1      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.063800    2.259500    2.459500     1XA   0  0.10000  0.10000 UNCH H2      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.417600    3.766100    1.468900     1XA   0  0.10000  0.10000 UNCH H3     10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.611700    2.013400   -0.624100     1XA   0  0.15000  0.15000 UNCH H4     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.165800    1.492100   -0.758100     1XA   0  0.15000  0.15000 UNCH H5     12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -2.078000    2.289500    1.634900     1XA   0  0.37000  0.37000 UNCH H6     13
  43     7 1     0 0     0 0     0 0     0 0     0 0   -2.371300    1.863100    3.297200     1XA   0  0.37000  0.37000 UNCH H7     14
   25    [FEJJEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.964700    5.881000    0.417100     1XA   0 -0.57000 -0.57000 UNCH O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.775900    5.448100   -0.697900     1XA   0  0.70100  0.70100 UNCH C1      2
   2     2 1     4 1     6 2     0 0     0 0     0 0    1.130500    4.236000   -1.433600     1XA   0 -0.17500 -0.17500 UNCH C2      3
   3     3 1     5 1     8 1    16 1     0 0     0 0    0.065300    4.640500   -2.444600     1XA   0  0.36300  0.36300 UNCH C3      4
  25     2 1     4 1    15 1     0 0     0 0     0 0    0.045300    5.922400   -1.736700     1XA   0 -0.65500 -0.65500 UNCH N1      5
   1     3 2     7 2     0 0     0 0     0 0     0 0    1.872100    3.208700   -1.218300     1XA   0 -0.09900 -0.09900 UNCH C4      6
   2     6 2    17 1    18 1     0 0     0 0     0 0    2.622000    2.173500   -0.995100     1XA   0 -0.23500 -0.23500 UNCH C5      7
   3     4 1     9 1    19 1    20 1     0 0     0 0   -1.259100    3.876600   -2.366800     1XA   0  0.14350  0.14350 UNCH C6      8
   2     8 1    10 2    14 1     0 0     0 0     0 0   -2.336400    4.592200   -3.147800     1XA   0 -0.14350 -0.14350 UNCH C7      9
   2     9 2    11 1    21 1     0 0     0 0     0 0   -2.356600    4.538200   -4.548400     1XA   0 -0.15000 -0.15000 UNCH C8     10
   2    10 1    12 2    22 1     0 0     0 0     0 0   -3.342400    5.215200   -5.267800     1XA   0 -0.15000 -0.15000 UNCH C9     11
   2    11 2    13 1    23 1     0 0     0 0     0 0   -4.316700    5.950700   -4.595800     1XA   0 -0.15000 -0.15000 UNCH C10    12
   2    12 1    14 2    24 1     0 0     0 0     0 0   -4.307900    6.008500   -3.203700     1XA   0 -0.15000 -0.15000 UNCH C11    13
   2     9 1    13 2    25 1     0 0     0 0     0 0   -3.323100    5.332700   -2.481700     1XA   0 -0.15000 -0.15000 UNCH C12    14
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.750200    6.501200   -1.511000     1XA   0  0.37000  0.37000 UNCH H1     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.433200    4.759000   -3.471800     1XA   0  0.00000  0.00000 UNCH H2     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.919600    1.517100   -1.804500     1XA   0  0.15000  0.15000 UNCH H3     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.982700    1.961000    0.005300     1XA   0  0.15000  0.15000 UNCH H4     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.583500    3.740600   -1.326600     1XA   0  0.00000  0.00000 UNCH H5     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.134500    2.866900   -2.778500     1XA   0  0.00000  0.00000 UNCH H6     20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.605700    3.967300   -5.090200     1XA   0  0.15000  0.15000 UNCH H7     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -3.351400    5.168100   -6.353800     1XA   0  0.15000  0.15000 UNCH H8     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.084700    6.476400   -5.157200     1XA   0  0.15000  0.15000 UNCH H9     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.071100    6.578500   -2.679800     1XA   0  0.15000  0.15000 UNCH H10    24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -3.336900    5.384900   -1.395000     1XA   0  0.15000  0.15000 UNCH H11    25
   38    [FEJKIO,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  32     2 1     3 1     4 1     8 1     0 0     0 0    0.032400    0.769400    8.342200     1XA   0 -0.95900 -0.95900 CHGB N1      1
   3     1 1     9 1    10 1    20 1     0 0     0 0   -0.304300    1.243900    9.752500     1XA   0  0.50300  0.50300 CHGB C1      2
   3     1 1    11 1    12 1    21 1     0 0     0 0   -1.085800    1.071300    7.348400     1XA   0  0.50300  0.50300 CHGB C2      3
   3     1 1     5 1    13 1    14 1     0 0     0 0    1.360200    1.336100    7.845300     1XA   0  0.59800  0.59800 CHGB C3      4
   3     4 1     6 1     7 1    15 1     0 0     0 0    2.545000    0.875900    8.629800     1XA   0 -0.19500 -0.19500 CHGB C4      5
   3     5 1     7 1    16 1    17 1     0 0     0 0    3.087700    1.676800    9.788900     1XA   0 -0.20000 -0.20000 CHGB C5      6
   3     5 1     6 1    18 1    19 1     0 0     0 0    3.854000    1.612700    8.497500     1XA   0 -0.20000 -0.20000 CHGB C6      7
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.183500   -0.250600    8.365500     1XA   0  0.45000  0.45000 CHGB H1      8
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.489400    0.897300   10.419400     1XA   0  0.00000  0.00000 CHGB H2      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.323900    2.338800    9.728400     1XA   0  0.00000  0.00000 CHGB H3     10
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.802800    0.620000    6.392200     1XA   0  0.00000  0.00000 CHGB H4     11
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.135100    2.160900    7.243600     1XA   0  0.00000  0.00000 CHGB H5     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.260200    2.427900    7.844600     1XA   0  0.00000  0.00000 CHGB H6     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.469300    0.996300    6.809300     1XA   0  0.00000  0.00000 CHGB H7     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.622500   -0.206300    8.670000     1XA   0  0.10000  0.10000 CHGB H8     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.511300    1.145900   10.637200     1XA   0  0.10000  0.10000 CHGB H9     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.655200    2.636700   10.049500     1XA   0  0.10000  0.10000 CHGB H10    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.774500    1.034600    8.486200     1XA   0  0.10000  0.10000 CHGB H11    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.910300    2.515100    7.896800     1XA   0  0.10000  0.10000 CHGB H12    19
   3     2 1    22 1    23 1    24 1     0 0     0 0   -1.664800    0.680000   10.231400     1XA   0  0.50300  0.50300 CHGB C2B    20
   3     3 1    22 1    25 1    26 1     0 0     0 0   -2.446200    0.507500    7.827300     1XA   0  0.50300  0.50300 CHGB C1B    21
  32    20 1    21 1    27 1    28 1     0 0     0 0   -2.782900    0.982000    9.237600     1XA   0 -0.95900 -0.95900 CHGB N1B    22
  41    20 1     0 0     0 0     0 0     0 0     0 0   -1.947800    1.131400   11.187600     1XA   0  0.00000  0.00000 CHGB H4B    23
  41    20 1     0 0     0 0     0 0     0 0     0 0   -1.615400   -0.409500   10.336200     1XA   0  0.00000  0.00000 CHGB H5B    24
  41    21 1     0 0     0 0     0 0     0 0     0 0   -3.239900    0.854100    7.160400     1XA   0  0.00000  0.00000 CHGB H2B    25
  41    21 1     0 0     0 0     0 0     0 0     0 0   -2.426600   -0.587400    7.851400     1XA   0  0.00000  0.00000 CHGB H3B    26
   3    22 1    29 1    30 1    31 1     0 0     0 0   -4.110700    0.415300    9.734500     1XA   0  0.59800  0.59800 CHGB C3B    27
  44    22 1     0 0     0 0     0 0     0 0     0 0   -2.934000    2.002000    9.214400     1XA   0  0.45000  0.45000 CHGB H1B    28
   3    27 1    32 1    33 1    34 1     0 0     0 0   -5.295500    0.875500    8.950000     1XA   0 -0.19500 -0.19500 CHGB C4B    29
  41    27 1     0 0     0 0     0 0     0 0     0 0   -4.010700   -0.676500    9.735200     1XA   0  0.00000  0.00000 CHGB H6B    30
  41    27 1     0 0     0 0     0 0     0 0     0 0   -4.219900    0.755100   10.770500     1XA   0  0.00000  0.00000 CHGB H7B    31
   3    29 1    33 1    35 1    36 1     0 0     0 0   -5.838300    0.074600    7.790900     1XA   0 -0.20000 -0.20000 CHGB C5B    32
   3    29 1    32 1    37 1    38 1     0 0     0 0   -6.604500    0.138700    9.082300     1XA   0 -0.20000 -0.20000 CHGB C6B    33
  41    29 1     0 0     0 0     0 0     0 0     0 0   -5.373000    1.957700    8.909800     1XA   0  0.10000  0.10000 CHGB H8B    34
  41    32 1     0 0     0 0     0 0     0 0     0 0   -6.261800    0.605400    6.942600     1XA   0  0.10000  0.10000 CHGB H9B    35
  41    32 1     0 0     0 0     0 0     0 0     0 0   -5.405700   -0.885300    7.530300     1XA   0  0.10000  0.10000 CHGB H10B   36
  41    33 1     0 0     0 0     0 0     0 0     0 0   -7.525000    0.716800    9.093600     1XA   0  0.10000  0.10000 CHGB H11B   37
  41    33 1     0 0     0 0     0 0     0 0     0 0   -6.660900   -0.763700    9.683000     1XA   0  0.10000  0.10000 CHGB H12B   38
   20    [FELYIE,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0    2.271600    1.821200    2.590000     1XA   0 -0.38000 -0.38000 UNCH S1      1
  16     6 1     9 1     0 0     0 0     0 0     0 0    5.948700    1.280000    1.227600     1XA   0 -0.28000 -0.28000 UNCH O1      2
  16    11 1    16 1     0 0     0 0     0 0     0 0    2.555300    1.062000   -2.025400     1XA   0 -0.68000 -0.68000 UNCH O2      3
  25     5 1    10 1    15 1     0 0     0 0     0 0    3.509200    0.415900    0.622000     1XA   0 -0.73010 -0.73010 UNCH N1      4
   2     1 2     4 1     6 1     0 0     0 0     0 0    3.577400    1.281400    1.695400     1XA   0  0.52500  0.52500 UNCH C1      5
   2     2 1     5 1     7 2     0 0     0 0     0 0    4.918000    1.729500    2.023000     1XA   0  0.05500  0.05500 UNCH C2      6
   2     6 2     8 1    12 1     0 0     0 0     0 0    5.447200    2.555500    3.002600     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 1     9 2    13 1     0 0     0 0     0 0    6.847100    2.607800    2.795400     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     2 1     8 2    14 1     0 0     0 0     0 0    7.100300    1.814900    1.704000     1XA   0 -0.01000 -0.01000 UNCH C5      9
   3     4 1    11 1    17 1    18 1     0 0     0 0    2.316300   -0.190600    0.034900     1XA   0  0.30010  0.30010 UNCH C6     10
   3     3 1    10 1    19 1    20 1     0 0     0 0    1.642100    0.733400   -0.979400     1XA   0  0.28000  0.28000 UNCH C7     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.888600    3.062100    3.778500     1XA   0  0.15000  0.15000 UNCH H1     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.579200    3.156000    3.371800     1XA   0  0.15000  0.15000 UNCH H2     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.000100    1.542600    1.169600     1XA   0  0.15000  0.15000 UNCH H3     14
  43     4 1     0 0     0 0     0 0     0 0     0 0    4.401300    0.178200    0.195300     1XA   0  0.37000  0.37000 UNCH H4     15
  42     3 1     0 0     0 0     0 0     0 0     0 0    3.288500    1.542200   -1.600100     1XA   0  0.40000  0.40000 UNCH H5     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.615300   -0.473700    0.825300     1XA   0  0.00000  0.00000 UNCH H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.659600   -1.102000   -0.466200     1XA   0  0.00000  0.00000 UNCH H7     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.298800    1.665600   -0.521300     1XA   0  0.00000  0.00000 UNCH H8     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.779100    0.233600   -1.429200     1XA   0  0.00000  0.00000 UNCH H9     20
   25    [FELYUQ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    10 1     6 2     2 1     0 0     0 0     0 0    6.719700    3.612800    2.766400     1XA   0  0.11700  0.11700 FELY C1      1
   2     1 1    15 1     3 2     0 0     0 0     0 0    5.890800    2.692200    3.420900     1XA   0 -0.15000 -0.15000 FELY C2      2
   2     2 2    16 1     4 1     0 0     0 0     0 0    4.491800    2.792700    3.358100     1XA   0 -0.15000 -0.15000 FELY C3      3
   2     3 1     7 1     5 2     0 0     0 0     0 0    3.890000    3.823300    2.633800     1XA   0  0.08620  0.08620 FELY C4      4
   2     4 2    17 1     6 1     0 0     0 0     0 0    4.703600    4.748700    1.974500     1XA   0 -0.15000 -0.15000 FELY C5      5
   2     1 2     5 1    18 1     0 0     0 0     0 0    6.098900    4.643500    2.041600     1XA   0 -0.15000 -0.15000 FELY C6      6
   2     4 1     9 1     8 2     0 0     0 0     0 0    2.408200    3.974200    2.534300     1XA   0  0.42280  0.42280 FELY C7      7
  15     7 2     0 0     0 0     0 0     0 0     0 0    1.930100    4.862900    1.832200     1XA   0 -0.57000 -0.57000 FELY O1      8
   3     7 1    21 1    20 1    19 1     0 0     0 0    1.524500    3.023900    3.299100     1XA   0  0.06100  0.06100 FELY C8      9
  25     1 1    12 1    11 1     0 0     0 0     0 0    8.139200    3.527400    2.806200     1XA   0 -0.14150 -0.14150 FELY N1     10
  16    10 1    22 1     0 0     0 0     0 0     0 0    8.825000    4.532500    2.081200     1XA   0 -0.43550 -0.43550 FELY O2     11
   2    10 1    14 1    13 2     0 0     0 0     0 0    8.925100    2.683800    3.583200     1XA   0  0.56900  0.56900 FELY C9     12
  15    12 2     0 0     0 0     0 0     0 0     0 0    8.516100    1.774300    4.305100     1XA   0 -0.57000 -0.57000 FELY O3     13
   3    12 1    25 1    24 1    23 1     0 0     0 0   10.412600    2.938900    3.486800     1XA   0  0.06100  0.06100 FELY C10    14
  41     2 1     0 0     0 0     0 0     0 0     0 0    6.300600    1.865400    3.994300     1XA   0  0.15000  0.15000 FELY H1     15
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.904200    2.046500    3.885600     1XA   0  0.15000  0.15000 FELY H2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.258600    5.564600    1.406800     1XA   0  0.15000  0.15000 FELY H3     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.686700    5.399000    1.525500     1XA   0  0.15000  0.15000 FELY H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.746300    3.075200    4.368200     1XA   0  0.00000  0.00000 FELY H5     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.478600    3.314200    3.158400     1XA   0  0.00000  0.00000 FELY H6     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.649600    2.005600    2.922100     1XA   0  0.00000  0.00000 FELY H7     21
  42    11 1     0 0     0 0     0 0     0 0     0 0    8.859600    4.127800    1.194500     1XA   0  0.40000  0.40000 FELY H8     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.752600    2.808400    2.455800     1XA   0  0.00000  0.00000 FELY H9     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.646500    3.946300    3.841700     1XA   0  0.00000  0.00000 FELY H10    24
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.946400    2.221000    4.117100     1XA   0  0.00000  0.00000 FELY H11    25
   25    [FEMGEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    12 2     0 0     0 0     0 0     0 0     0 0    5.554900    2.634600    4.275300     1XA   0 -0.90000 -0.90000 FEMG O1      1
  18    12 1     0 0     0 0     0 0     0 0     0 0    6.859800    1.573900    5.780200     1XA   0 -0.90000 -0.90000 FEMG O2      2
   3     4 1    10 1    11 1    13 1     0 0     0 0    4.170300    0.794400    6.939200     1XA   0 -0.06000 -0.06000 FEMG C1      3
   2     3 1     5 2    14 1     0 0     0 0     0 0    3.905200   -0.537700    7.493000     1XA   0 -0.19000 -0.19000 FEMG C2      4
   2     4 2     6 1    15 1     0 0     0 0     0 0    2.792400   -1.058600    8.033800     1XA   0 -0.28820 -0.28820 FEMG C3      5
   3     5 1     7 1    16 1    17 1     0 0     0 0    1.428100   -0.470100    8.262600     1XA   0  0.13820  0.13820 FEMG C4      6
   3     6 1     8 1    18 1    19 1     0 0     0 0    1.125200    0.971800    7.853000     1XA   0  0.00000  0.00000 FEMG C5      7
   3     7 1     9 1    20 1    21 1     0 0     0 0    0.876200    1.182700    6.354600     1XA   0  0.00000  0.00000 FEMG C6      8
   3     8 1    10 1    22 1    23 1     0 0     0 0    2.033100    0.800300    5.434100     1XA   0  0.09500  0.09500 FEMG C7      9
   3     3 1     9 1    11 1    24 1     0 0     0 0    3.311100    1.429500    5.880800     1XA   0 -0.19500 -0.19500 FEMG C8     10
   3     3 1    10 1    12 1    25 1     0 0     0 0    4.649700    0.838300    5.490100     1XA   0 -0.24700 -0.24700 FEMG C9     11
   2     1 2     2 1    11 1     0 0     0 0     0 0    5.762700    1.748100    5.162300     1XA   0  0.94700  0.94700 FEMG C10    12
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.671700    1.464900    7.633300     1XA   0  0.10000  0.10000 FEMG H4     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.776800   -1.193100    7.455000     1XA   0  0.15000  0.15000 FEMG H5     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.873700   -2.090900    8.374600     1XA   0  0.15000  0.15000 FEMG H6     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.242700   -0.544400    9.342600     1XA   0  0.00000  0.00000 FEMG H7     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.692900   -1.132000    7.787300     1XA   0  0.00000  0.00000 FEMG H8     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.207000    1.277200    8.372700     1XA   0  0.00000  0.00000 FEMG H9     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.903200    1.650500    8.220300     1XA   0  0.00000  0.00000 FEMG H10    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.640800    2.244100    6.202200     1XA   0  0.00000  0.00000 FEMG H11    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.017000    0.623600    6.050100     1XA   0  0.00000  0.00000 FEMG H12    21
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.115700   -0.290100    5.363300     1XA   0  0.00000  0.00000 FEMG H13    22
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.805600    1.148300    4.419100     1XA   0  0.00000  0.00000 FEMG H14    23
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.246000    2.514400    5.868400     1XA   0  0.10000  0.10000 FEMG H15    24
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.622800   -0.086900    4.925900     1XA   0  0.10000  0.10000 FEMG H16    25
   18    [FENCOQ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1     4 1     0 0     0 0     0 0     0 0    1.621500    6.987800    4.233700     1XA   0 -0.11710 -0.11710 FENC O1      1
  18     4 1     0 0     0 0     0 0     0 0     0 0    1.621500    7.677800    2.055500     1XA   0 -0.63300 -0.63300 FENC O2      2
  16    12 1     6 1     0 0     0 0     0 0     0 0    1.621500    1.210400    3.890600     1XA   0 -0.33700 -0.33700 FENC O3      3
  31     1 1     2 1     7 2     0 0     0 0     0 0    1.621500    6.698500    2.833400     1XA   0  0.95300  0.95300 FENC N1      4
  25     1 1     8 2     0 0     0 0     0 0     0 0    1.621500    5.777800    4.915100     1XA   0 -0.40970 -0.40970 FENC N2      5
  25     3 1    10 2     0 0     0 0     0 0     0 0    1.621500    2.525500    3.408200     1XA   0 -0.51300 -0.51300 FENC N3      6
   2     4 2     9 1     8 1     0 0     0 0     0 0    1.621500    5.373500    2.687900     1XA   0 -0.26300 -0.26300 FENC C1      7
   2     5 2     7 1    10 1     0 0     0 0     0 0    1.621500    4.807600    3.989300     1XA   0  0.20280  0.20280 FENC C2      8
   3     7 1    17 1    14 1    13 1     0 0     0 0    1.621500    4.770200    1.347800     1XA   0  0.18100  0.18100 FENC C3      9
   2     6 2     8 1    11 1     0 0     0 0     0 0    1.621500    3.394800    4.380000     1XA   0  0.47500  0.47500 FENC C4     10
   3    10 1    18 1    16 1    15 1     0 0     0 0    1.621500    2.996900    5.840600     1XA   0  0.06100  0.06100 FENC C5     11
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.621500    0.680000    3.071100     1XA   0  0.40000  0.40000 FENC H1     12
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.621500    5.519700    0.550000     1XA   0  0.00000  0.00000 FENC H2     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.509100    4.144600    1.208900     1XA   0  0.00000  0.00000 FENC H3     14
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.621500    3.857900    6.511600     1XA   0  0.00000  0.00000 FENC H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.512200    2.397400    6.052100     1XA   0  0.00000  0.00000 FENC H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.733900    4.144600    1.208900     1XA   0  0.00000  0.00000 FENC H3A    17
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.730800    2.397400    6.052100     1XA   0  0.00000  0.00000 FENC H5A    18
   17    [FENHAH,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     5 2     6 1     0 0     0 0     0 0   -1.660600    0.855400    0.576600     1XA   0  0.43000  0.43000 UNCH C1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -1.225700   -0.320600    1.158700     1XA   0 -0.56530 -0.56530 UNCH N2      2
   2     2 2     4 1    10 1     0 0     0 0     0 0   -2.090200   -1.197900    0.709600     1XA   0  0.29810  0.29810 UNCH C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0   -3.033100   -0.658500   -0.113000     1XA   0 -0.01910 -0.01910 UNCH O4      4
  25     1 2     4 1     0 0     0 0     0 0     0 0   -2.750200    0.704000   -0.204800     1XA   0 -0.40970 -0.40970 UNCH N5      5
   2     1 1     7 2     8 1     0 0     0 0     0 0   -1.007300    2.162400    0.770100     1XA   0  0.71600  0.71600 UNCH C6      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    0.002600    2.318300    1.452500     1XA   0 -0.57000 -0.57000 UNCH O7      7
  25     6 1     9 1    11 1     0 0     0 0     0 0   -1.624300    3.209200    0.103600     1XA   0 -0.73010 -0.73010 UNCH N8      8
   3     8 1    12 1    13 1    14 1     0 0     0 0   -1.059400    4.530900    0.078700     1XA   0  0.30010  0.30010 UNCH C9      9
   3     3 1    15 1    16 1    17 1     0 0     0 0   -2.181500   -2.645800    0.962700     1XA   0  0.18000  0.18000 UNCH C10    10
  43     8 1     0 0     0 0     0 0     0 0     0 0   -2.387000    2.970900   -0.522200     1XA   0  0.37000  0.37000 UNCH H8     11
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.845100    5.240300   -0.190900     1XA   0  0.00000  0.00000 UNCH H91    12
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.264900    4.556600   -0.671600     1XA   0  0.00000  0.00000 UNCH H92    13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.644300    4.787500    1.056900     1XA   0  0.00000  0.00000 UNCH H93    14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.380700   -2.972400    1.632700     1XA   0  0.00000  0.00000 UNCH H101   15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.094000   -3.205200    0.026600     1XA   0  0.00000  0.00000 UNCH H102   16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.139800   -2.894200    1.428300     1XA   0  0.00000  0.00000 UNCH H103   17
   31    [FENJIR,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     9 1     0 0     0 0     0 0     0 0    2.221000    3.362600    5.205800     1XA   0 -0.46000 -0.46000 UNCH S1      1
   3     1 1     3 1    15 1    16 1     0 0     0 0    1.329600    4.919300    5.496600     1XA   0  0.23000  0.23000 UNCH C2      2
   3     2 1     4 1    17 1    18 1     0 0     0 0    1.936800    5.907100    4.515200     1XA   0  0.30010  0.30010 UNCH C3      3
  25     3 1     5 1     9 1     0 0     0 0     0 0    2.263800    5.153600    3.311700     1XA   0 -0.66020 -0.66020 UNCH N4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    1.263600    4.863300    2.362000     1XA   0  0.50000  0.50000 UNCH C5      5
  49     5 2     0 0     0 0     0 0     0 0     0 0    0.024700    5.826800    1.831700     1XA   0 -0.38000 -0.38000 UNCH S5      6
  25     5 1     8 1    19 1     0 0     0 0     0 0    1.440500    3.573500    1.891900     1XA   0 -0.73010 -0.73010 UNCH N6      7
   3     7 1     9 1    11 1    12 1     0 0     0 0    2.721400    3.024700    2.325200     1XA   0  0.30010  0.30010 UNCH C7      8
   3     1 1     4 1     8 1    10 1     0 0     0 0    3.052300    3.945500    3.580000     1XA   0  0.80010  0.80010 UNCH C71     9
  26     9 1    13 1    14 1     0 0     0 0     0 0    4.428400    4.308200    3.954900     1XA   0 -0.81000 -0.81000 UNCH N71    10
   3     8 1    20 1    21 1    22 1     0 0     0 0    3.677200    3.203000    1.130400     1XA   0  0.00000  0.00000 UNCH C8     11
   3     8 1    23 1    24 1    25 1     0 0     0 0    2.591300    1.526900    2.619500     1XA   0  0.00000  0.00000 UNCH C9     12
   3    10 1    26 1    27 1    28 1     0 0     0 0    5.106500    5.281500    3.105500     1XA   0  0.27000  0.27000 UNCH C10    13
   3    10 1    29 1    30 1    31 1     0 0     0 0    5.304200    3.168900    4.218500     1XA   0  0.27000  0.27000 UNCH C11    14
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.431200    5.253100    6.532500     1XA   0  0.00000  0.00000 UNCH H21    15
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.269300    4.750700    5.284200     1XA   0  0.00000  0.00000 UNCH H22    16
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.860400    6.340900    4.915900     1XA   0  0.00000  0.00000 UNCH H31    17
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.251400    6.733500    4.308300     1XA   0  0.00000  0.00000 UNCH H32    18
  43     7 1     0 0     0 0     0 0     0 0     0 0    0.902900    3.239600    1.100500     1XA   0  0.37000  0.37000 UNCH H6     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.760100    4.252100    0.826600     1XA   0  0.00000  0.00000 UNCH H81    20
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.300800    2.664100    0.251300     1XA   0  0.00000  0.00000 UNCH H82    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.676300    2.812000    1.335600     1XA   0  0.00000  0.00000 UNCH H83    22
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.513000    1.121800    3.048100     1XA   0  0.00000  0.00000 UNCH H91    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.377900    0.965700    1.701500     1XA   0  0.00000  0.00000 UNCH H92    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.763300    1.306700    3.300700     1XA   0  0.00000  0.00000 UNCH H93    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.492100    6.161000    2.890200     1XA   0  0.00000  0.00000 UNCH H101   26
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.453900    4.861800    2.158500     1XA   0  0.00000  0.00000 UNCH H102   27
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.992200    5.665800    3.626000     1XA   0  0.00000  0.00000 UNCH H103   28
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.245300    3.513000    4.664000     1XA   0  0.00000  0.00000 UNCH H111   29
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.555300    2.608000    3.314400     1XA   0  0.00000  0.00000 UNCH H112   30
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.875600    2.467900    4.941000     1XA   0  0.00000  0.00000 UNCH H113   31
   34    [FENJOX,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     2 1     0 0     0 0     0 0     0 0    8.097200    3.632600    1.779200     1XA   0 -0.37100 -0.37100 FENJ S1      1
   2     1 1     6 1     3 2     0 0     0 0     0 0    6.494900    2.960500    1.540400     1XA   0  0.53000  0.53000 FENJ C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    6.157300    2.673500    0.316500     1XA   0 -0.69600 -0.69600 FENJ N3      3
   3     3 1    34 1    16 1     5 1     0 0     0 0    7.297900    2.936200   -0.585100     1XA   0  0.24600  0.24600 FENJ C4      4
   3     1 1     4 1    18 1    17 1     0 0     0 0    8.207000    3.991300    0.019600     1XA   0  0.23000  0.23000 FENJ C5      5
   3     2 1    10 1     9 1     7 1     0 0     0 0    5.539500    2.722800    2.741700     1XA   0  0.36110  0.36110 FENJ C6      6
   3     6 1    20 1    19 1     8 1     0 0     0 0    6.142000    1.644000    3.672300     1XA   0  0.00000  0.00000 FENJ C7      7
   3     7 1    23 1    22 1    21 1     0 0     0 0    6.311500    0.272600    3.024400     1XA   0  0.00000  0.00000 FENJ C8      8
   3     6 1    26 1    25 1    24 1     0 0     0 0    5.344400    4.055900    3.482000     1XA   0  0.00000  0.00000 FENJ C9      9
  25     6 1    27 1    11 1     0 0     0 0     0 0    4.262600    2.294100    2.097700     1XA   0 -0.73010 -0.73010 FENJ N10    10
   2    10 1    13 1    12 2     0 0     0 0     0 0    3.027300    1.934900    2.586400     1XA   0  0.50000  0.50000 FENJ C11    11
  49    11 2     0 0     0 0     0 0     0 0     0 0    2.648000    1.821400    4.216500     1XA   0 -0.38000 -0.38000 FENJ S11    12
  25    11 1    15 1    14 1     0 0     0 0     0 0    2.101400    1.673000    1.561200     1XA   0 -0.66020 -0.66020 FENJ N12    13
   3    13 1    30 1    29 1    28 1     0 0     0 0    0.866200    0.927400    1.797100     1XA   0  0.30010  0.30010 FENJ C13    14
   3    13 1    33 1    32 1    31 1     0 0     0 0    2.190400    2.293100    0.240100     1XA   0  0.30010  0.30010 FENJ C14    15
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.925100    3.275400   -1.557500     1XA   0  0.00000  0.00000 FENJ H41    16
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.816300    4.996800   -0.164900     1XA   0  0.00000  0.00000 FENJ H51    17
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.231000    3.926400   -0.356400     1XA   0  0.00000  0.00000 FENJ H52    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.529200    1.524200    4.571000     1XA   0  0.00000  0.00000 FENJ H71    19
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.124000    1.969900    4.037300     1XA   0  0.00000  0.00000 FENJ H72    20
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.352800   -0.140800    2.698000     1XA   0  0.00000  0.00000 FENJ H81    21
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.982200    0.314600    2.161200     1XA   0  0.00000  0.00000 FENJ H82    22
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.745000   -0.427500    3.746200     1XA   0  0.00000  0.00000 FENJ H83    23
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.280100    4.420600    3.919000     1XA   0  0.00000  0.00000 FENJ H91    24
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.974700    4.831600    2.800800     1XA   0  0.00000  0.00000 FENJ H92    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.629700    3.976300    4.304500     1XA   0  0.00000  0.00000 FENJ H93    26
  43    10 1     0 0     0 0     0 0     0 0     0 0    4.410400    2.047300    1.123200     1XA   0  0.37000  0.37000 FENJ H10    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.972300    0.216500    2.619900     1XA   0  0.00000  0.00000 FENJ H131   28
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.064400    1.637000    2.021900     1XA   0  0.00000  0.00000 FENJ H132   29
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.611600    0.362200    0.894800     1XA   0  0.00000  0.00000 FENJ H133   30
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.503400    1.531100   -0.479100     1XA   0  0.00000  0.00000 FENJ H141   31
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.890700    3.131900    0.222400     1XA   0  0.00000  0.00000 FENJ H142   32
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.205200    2.677700   -0.042800     1XA   0  0.00000  0.00000 FENJ H143   33
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.839200    1.997200   -0.755700     1XA   0  0.00000  0.00000 FENJ H1     34
   28    [FENJUD,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     7 1    15 1     0 0     0 0     0 0    2.351200    4.996300    0.038400     1XA   0 -0.73010 -0.73010 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    2.412600    3.888500    0.854600     1XA   0  0.50000  0.50000 UNCH C2      2
  49     2 2     0 0     0 0     0 0     0 0     0 0    3.242500    2.525800    0.412700     1XA   0 -0.38000 -0.38000 UNCH S2      3
  25     2 1     5 1    12 1     0 0     0 0     0 0    1.701100    4.141700    1.992900     1XA   0 -0.42010 -0.42010 UNCH N3      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    1.127400    5.390700    1.922900     1XA   0  0.56900  0.56900 UNCH C4      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    0.378800    5.884900    2.755900     1XA   0 -0.57000 -0.57000 UNCH O4      6
   3     1 1     5 1     8 1    11 1     0 0     0 0    1.575100    6.065700    0.615700     1XA   0  0.36110  0.36110 UNCH C5      7
   3     7 1     9 1    16 1    17 1     0 0     0 0    0.385500    6.472200   -0.254600     1XA   0  0.00000  0.00000 UNCH C6      8
   3     8 1    10 1    18 1    19 1     0 0     0 0    0.283400    7.979500   -0.062800     1XA   0  0.00000  0.00000 UNCH C7      9
   3     9 1    11 1    20 1    21 1     0 0     0 0    1.735700    8.416100    0.031700     1XA   0  0.00000  0.00000 UNCH C8     10
   3     7 1    10 1    22 1    23 1     0 0     0 0    2.396900    7.332000    0.878800     1XA   0  0.00000  0.00000 UNCH C9     11
   3     4 1    13 1    24 1    25 1     0 0     0 0    1.445900    3.236500    3.110300     1XA   0  0.30010  0.30010 UNCH C10    12
   3    12 1    14 1    26 1    27 1     0 0     0 0    0.152100    2.447900    2.905500     1XA   0  0.23000  0.23000 UNCH C11    13
  49    13 1    28 1     0 0     0 0     0 0     0 0   -0.191200    1.369300    4.327500     1XA   0 -0.41000 -0.41000 UNCH S11    14
  43     1 1     0 0     0 0     0 0     0 0     0 0    2.823500    5.030600   -0.858100     1XA   0  0.37000  0.37000 UNCH H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.582900    6.253600   -1.311700     1XA   0  0.00000  0.00000 UNCH H61    16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.548800    5.971000    0.019000     1XA   0  0.00000  0.00000 UNCH H62    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.244900    8.210000    0.869800     1XA   0  0.00000  0.00000 UNCH H71    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.245200    8.467400   -0.886600     1XA   0  0.00000  0.00000 UNCH H72    19
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.187700    8.436700   -0.967200     1XA   0  0.00000  0.00000 UNCH H81    20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.844600    9.410700    0.473700     1XA   0  0.00000  0.00000 UNCH H82    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.453100    7.224500    0.608500     1XA   0  0.00000  0.00000 UNCH H91    22
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.357300    7.621300    1.935800     1XA   0  0.00000  0.00000 UNCH H92    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.297900    2.557700    3.223500     1XA   0  0.00000  0.00000 UNCH H101   24
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.376200    3.842700    4.021700     1XA   0  0.00000  0.00000 UNCH H102   25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.698400    3.124300    2.771300     1XA   0  0.00000  0.00000 UNCH H111   26
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.220100    1.825600    2.007400     1XA   0  0.00000  0.00000 UNCH H112   27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.416600    2.349700    5.215800     1XA   0  0.18000  0.18000 UNCH H113   28
   21    [FENNUH,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     9 1     4 2     0 0     0 0     0 0     0 0   -0.206500    5.562800    8.159900     1XA   0 -0.34320 -0.34320 FENN P1      1
  26     6 1     5 1     4 1     0 0     0 0     0 0    0.114500    7.683300    9.897200     1XA   0 -0.78820 -0.78820 FENN N1      2
  26     8 1     7 1     4 1     0 0     0 0     0 0    1.358500    7.771100    7.921300     1XA   0 -0.78820 -0.78820 FENN N2      3
   2     1 2     2 1     3 1     0 0     0 0     0 0    0.451500    7.068200    8.697400     1XA   0  0.34740  0.34740 FENN C1      4
   3     2 1    12 1    11 1    10 1     0 0     0 0    0.966200    8.735900   10.454800     1XA   0  0.36910  0.36910 FENN C2      5
   3     2 1    15 1    14 1    13 1     0 0     0 0   -0.769100    7.048800   10.877200     1XA   0  0.36910  0.36910 FENN C3      6
   3     3 1    18 1    17 1    16 1     0 0     0 0    0.814900    8.711000    6.938200     1XA   0  0.36910  0.36910 FENN C4      7
   3     3 1    21 1    20 1    19 1     0 0     0 0    2.610000    7.141600    7.499800     1XA   0  0.36910  0.36910 FENN C5      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.484700    5.524200    6.921000     1XA   0  0.09580  0.09580 FENN H1      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.536800    9.171200   11.363600     1XA   0  0.00000  0.00000 FENN H21    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.091500    9.562300    9.747800     1XA   0  0.00000  0.00000 FENN H22    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.951400    8.331100   10.709900     1XA   0  0.00000  0.00000 FENN H23    12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.062700    7.749600   11.666700     1XA   0  0.00000  0.00000 FENN H31    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.268300    6.198400   11.351700     1XA   0  0.00000  0.00000 FENN H32    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.701500    6.710500   10.413600     1XA   0  0.00000  0.00000 FENN H33    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.470100    8.182100    6.043400     1XA   0  0.00000  0.00000 FENN H41    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.027600    9.271700    7.357200     1XA   0  0.00000  0.00000 FENN H42    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.578600    9.437600    6.641300     1XA   0  0.00000  0.00000 FENN H43    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.361300    7.908800    7.284000     1XA   0  0.00000  0.00000 FENN H51    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.472000    6.536200    6.598000     1XA   0  0.00000  0.00000 FENN H52    20
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.013600    6.507100    8.296200     1XA   0  0.00000  0.00000 FENN H53    21
   36    [FENYIG,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    11 1     3 1     2 2     0 0     0 0     0 0    3.086500    8.030700    2.927000     1XA   0  0.63000  0.63000 FENY C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.738800    8.926200    3.406100     1XA   0 -0.57000 -0.57000 FENY O1      2
   2     1 1    12 2     4 1     0 0     0 0     0 0    2.739400    7.901800    1.504200     1XA   0  0.01340  0.01340 FENY C2      3
   2     3 1     6 1     5 2     0 0     0 0     0 0    1.763900    6.830300    1.260200     1XA   0  0.63000  0.63000 FENY C3      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    1.369700    6.464600    0.180200     1XA   0 -0.57000 -0.57000 FENY O2      5
  25     4 1    11 1     7 1     0 0     0 0     0 0    1.507800    6.376400    2.537900     1XA   0 -0.36010 -0.36010 FENY N1      6
   3     6 1    21 1    14 1     8 1     0 0     0 0    0.999100    5.045100    2.837500     1XA   0  0.36110  0.36110 FENY C4      7
   3     7 1    23 1    22 1     9 1     0 0     0 0    0.487600    4.979600    4.282200     1XA   0  0.00000  0.00000 FENY C5      8
   3     8 1    25 1    24 1    10 1     0 0     0 0    1.515000    5.536600    5.274100     1XA   0  0.00000  0.00000 FENY C6      9
   3     9 1    27 1    26 1    11 1     0 0     0 0    1.965200    6.937400    4.870100     1XA   0  0.30010  0.30010 FENY C7     10
  25     1 1     6 1    10 1     0 0     0 0     0 0    2.404800    6.967500    3.492300     1XA   0 -0.36010 -0.36010 FENY N2     11
 204     3 2    13 2     0 0     0 0     0 0     0 0    3.236800    8.652400    0.567800     1XA   0  0.35660  0.35660 FENY N3     12
 201    12 2     0 0     0 0     0 0     0 0     0 0    3.669500    9.313900   -0.255200     1XA   0 -0.37000 -0.37000 FENY N4     13
   2     7 1    16 1    15 2     0 0     0 0     0 0    2.066700    3.973400    2.573200     1XA   0  0.65900  0.65900 FENY C8     14
  15    14 2     0 0     0 0     0 0     0 0     0 0    3.259800    4.194800    2.418700     1XA   0 -0.57000 -0.57000 FENY O3     15
  16    14 1    17 1     0 0     0 0     0 0     0 0    1.479500    2.743500    2.555200     1XA   0 -0.43000 -0.43000 FENY O4     16
   3    16 1    20 1    19 1    18 1     0 0     0 0    2.267600    1.546900    2.321500     1XA   0  0.28000  0.28000 FENY C9     17
   3    17 1    30 1    29 1    28 1     0 0     0 0    3.299500    1.336900    3.434900     1XA   0  0.00000  0.00000 FENY C10    18
   3    17 1    33 1    32 1    31 1     0 0     0 0    1.251300    0.396000    2.370600     1XA   0  0.00000  0.00000 FENY C11    19
   3    17 1    36 1    35 1    34 1     0 0     0 0    2.916000    1.569500    0.933200     1XA   0  0.00000  0.00000 FENY C12    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.179200    4.853300    2.133900     1XA   0  0.00000  0.00000 FENY H1     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.227200    3.952800    4.562700     1XA   0  0.00000  0.00000 FENY H2     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.430300    5.576300    4.361300     1XA   0  0.00000  0.00000 FENY H3     23
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.086900    5.559400    6.282200     1XA   0  0.00000  0.00000 FENY H4     24
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.384300    4.868400    5.308300     1XA   0  0.00000  0.00000 FENY H5     25
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.787800    7.278600    5.507900     1XA   0  0.00000  0.00000 FENY H6     26
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.147900    7.660400    4.979000     1XA   0  0.00000  0.00000 FENY H7     27
  41    18 1     0 0     0 0     0 0     0 0     0 0    3.778700    0.355200    3.354000     1XA   0  0.00000  0.00000 FENY H8     28
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.828300    1.414900    4.421100     1XA   0  0.00000  0.00000 FENY H9     29
  41    18 1     0 0     0 0     0 0     0 0     0 0    4.092100    2.090600    3.406000     1XA   0  0.00000  0.00000 FENY H10    30
  41    19 1     0 0     0 0     0 0     0 0     0 0    1.728600   -0.575900    2.206900     1XA   0  0.00000  0.00000 FENY H11    31
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.472300    0.531500    1.611200     1XA   0  0.00000  0.00000 FENY H12    32
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.737600    0.370900    3.338700     1XA   0  0.00000  0.00000 FENY H13    33
  41    20 1     0 0     0 0     0 0     0 0     0 0    3.371300    0.603300    0.690500     1XA   0  0.00000  0.00000 FENY H14    34
  41    20 1     0 0     0 0     0 0     0 0     0 0    3.701200    2.328000    0.860300     1XA   0  0.00000  0.00000 FENY H15    35
  41    20 1     0 0     0 0     0 0     0 0     0 0    2.175300    1.809400    0.162100     1XA   0  0.00000  0.00000 FENY H16    36
   13    [FEPWAY,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0    4.091900    3.129100    9.719000     1XA   0 -0.75000 -0.75000 FEPW S1      1
  51     5 1     0 0     0 0     0 0     0 0     0 0    5.422400    1.121100    7.927300     1XA   0 -0.75000 -0.75000 FEPW S2      2
  25     5 1     6 1     8 1     0 0     0 0     0 0    3.353500    0.661600    9.628000     1XA   0 -0.83240 -0.83240 FEPW N1      3
  31     6 2     9 1    10 1     0 0     0 0     0 0    3.884700   -1.339800    8.549200     1XA   0 -0.75440 -0.75440 FEPW N2      4
   2     1 2     2 1     3 1     0 0     0 0     0 0    4.275700    1.576600    9.085100     1XA   0  1.02800  1.02800 FEPW C1      5
   2     3 1     4 2     7 1     0 0     0 0     0 0    3.178200   -0.624000    9.394500     1XA   0  0.60380  0.60380 FEPW C2      6
   3     6 1    11 1    12 1    13 1     0 0     0 0    2.101900   -1.309400   10.144000     1XA   0  0.10500  0.10500 FEPW C3      7
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.716000    1.053000   10.313600     1XA   0  0.45000  0.45000 FEPW H1      8
  44     4 1     0 0     0 0     0 0     0 0     0 0    4.629500   -0.860100    8.032100     1XA   0  0.45000  0.45000 FEPW H2      9
  44     4 1     0 0     0 0     0 0     0 0     0 0    3.733700   -2.323300    8.385500     1XA   0  0.45000  0.45000 FEPW H3     10
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.034600   -2.370100    9.882400     1XA   0  0.00000  0.00000 FEPW H4     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.134100   -0.846500    9.925800     1XA   0  0.00000  0.00000 FEPW H5     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.285900   -1.238900   11.220800     1XA   0  0.00000  0.00000 FEPW H6     13
   12    [FEPWOM,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     6 1     0 0     0 0     0 0     0 0    4.002900    1.540700    4.412800     1XA   0 -0.26600 -0.26600 UNCH S1      1
  56     5 1     0 0     0 0     0 0     0 0     0 0    1.874200    1.688900    5.857500     1XA   0 -0.34000 -0.34000 UNCH F1      2
  56     5 1     0 0     0 0     0 0     0 0     0 0    1.697900    2.668100    3.935000     1XA   0 -0.34000 -0.34000 UNCH F2      3
  24     6 3     0 0     0 0     0 0     0 0     0 0    4.570000    3.138700    2.132300     1XA   0 -0.55710 -0.55710 UNCH N1      4
   3     1 1     2 1     3 1     7 1     0 0     0 0    2.554800    2.481100    4.979000     1XA   0  0.91000  0.91000 UNCH C1      5
   1     1 1     4 3     0 0     0 0     0 0     0 0    4.340300    2.483300    3.059500     1XA   0  0.59310  0.59310 UNCH C2      6
   3     5 1     8 1     9 1    10 1     0 0     0 0    2.898200    3.836900    5.651500     1XA   0  0.91000  0.91000 UNCH C1B     7
  49     7 1    11 1     0 0     0 0     0 0     0 0    1.450100    4.777300    6.217700     1XA   0 -0.26600 -0.26600 UNCH S1B     8
  56     7 1     0 0     0 0     0 0     0 0     0 0    3.578800    4.629100    4.773000     1XA   0 -0.34000 -0.34000 UNCH F1B     9
  56     7 1     0 0     0 0     0 0     0 0     0 0    3.755100    3.649900    6.695400     1XA   0 -0.34000 -0.34000 UNCH F2B    10
   1     8 1    12 3     0 0     0 0     0 0     0 0    1.112700    3.834700    7.571000     1XA   0  0.59310  0.59310 UNCH C2B    11
  24    11 3     0 0     0 0     0 0     0 0     0 0    0.883000    3.179400    8.498100     1XA   0 -0.55710 -0.55710 UNCH N1B    12
   10    [FESCAH,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1     6 1     0 0     0 0     0 0    3.851400    0.000000    1.415300     1XA   0 -0.18000 -0.18000 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    4.698200   -1.082500    1.415300     1XA   0  0.57000  0.57000 UNCH C1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    5.924600   -1.036400    1.415300     1XA   0 -0.57000 -0.57000 UNCH O1      3
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.173400   -2.052900    1.415300     1XA   0  0.06000  0.06000 UNCH H1      4
   2     1 1     7 2     8 1     0 0     0 0     0 0    4.365500    1.274600    1.415300     1XA   0  0.57000  0.57000 UNCH C1A     5
   2     1 1     9 2    10 1     0 0     0 0     0 0    2.490500   -0.192100    1.415300     1XA   0  0.57000  0.57000 UNCH C1B     6
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.712300    2.313700    1.415300     1XA   0 -0.57000 -0.57000 UNCH O1A     7
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.468300    1.305300    1.415300     1XA   0  0.06000  0.06000 UNCH H1A     8
  15     6 2     0 0     0 0     0 0     0 0     0 0    1.917200   -1.277300    1.415300     1XA   0 -0.57000 -0.57000 UNCH O1B     9
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.912500    0.747600    1.415300     1XA   0  0.06000  0.06000 UNCH H1B    10
   25    [FESMIZ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.733100    7.580400    1.207900     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.626800    4.690700    0.928500     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.092900    5.927700    3.517800     1XA   0 -0.29000 -0.29000 UNCH CL3     3
   3     1 1     2 1     3 1     5 1     0 0     0 0    2.110500    6.022400    2.038600     1XA   0  0.87000  0.87000 UNCH C1      4
   3     4 1    15 1    16 1    17 1     0 0     0 0    3.626100    5.941900    2.370400     1XA   0  0.56000  0.56000 UNCH C2      5
   2     7 1    13 2    14 1     0 0     0 0     0 0    5.762500    7.789400    4.399800     1XA   0  0.41380  0.41380 UNCH C3      6
   2     6 1     8 2    12 1     0 0     0 0     0 0    7.199700    7.813500    4.819400     1XA   0  0.08620  0.08620 UNCH C4      7
   2     7 2     9 1    18 1     0 0     0 0     0 0    8.178200    7.240700    3.997200     1XA   0 -0.15000 -0.15000 UNCH C5      8
   2     8 1    10 2    19 1     0 0     0 0     0 0    9.520400    7.266800    4.381500     1XA   0 -0.15000 -0.15000 UNCH C6      9
   2     9 2    11 1    20 1     0 0     0 0     0 0    9.889500    7.859600    5.588500     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2    10 1    12 2    21 1     0 0     0 0     0 0    8.918700    8.423900    6.415500     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2     7 1    11 2    22 1     0 0     0 0     0 0    7.575100    8.401200    6.034200     1XA   0 -0.15000 -0.15000 UNCH C9     12
  25     6 2    16 1     0 0     0 0     0 0     0 0    5.390300    6.904000    3.518200     1XA   0 -0.51300 -0.51300 UNCH N1     13
  25     6 1    23 1    24 1     0 0     0 0     0 0    4.891600    8.701300    4.950000     1XA   0 -0.85000 -0.85000 UNCH N2     14
  16     5 1    25 1     0 0     0 0     0 0     0 0    3.998200    4.716800    3.012700     1XA   0 -0.68000 -0.68000 UNCH O1     15
  16     5 1    13 1     0 0     0 0     0 0     0 0    4.014100    7.034300    3.221800     1XA   0 -0.21700 -0.21700 UNCH O2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.206700    6.013900    1.441300     1XA   0  0.00000  0.00000 UNCH H1     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.904300    6.777400    3.052700     1XA   0  0.15000  0.15000 UNCH H2     18
  41     9 1     0 0     0 0     0 0     0 0     0 0   10.277300    6.822700    3.739700     1XA   0  0.15000  0.15000 UNCH H3     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   10.934700    7.875700    5.888100     1XA   0  0.15000  0.15000 UNCH H4     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.207400    8.874300    7.362100     1XA   0  0.15000  0.15000 UNCH H5     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.829900    8.822100    6.703600     1XA   0  0.15000  0.15000 UNCH H6     22
  43    14 1     0 0     0 0     0 0     0 0     0 0    4.009900    8.724500    4.446400     1XA   0  0.40000  0.40000 UNCH H7     23
  43    14 1     0 0     0 0     0 0     0 0     0 0    5.268900    9.630500    5.098400     1XA   0  0.40000  0.40000 UNCH H8     24
  42    15 1     0 0     0 0     0 0     0 0     0 0    4.861600    4.962000    3.404500     1XA   0  0.40000  0.40000 UNCH H9     25
   23    [FETRUR,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  32     2 1     5 1     9 1    10 1     0 0     0 0    0.000000    0.000000    5.972500     1XA   0 -0.95900 -0.95900 FETR N1      1
   3     1 1     3 1     6 1    11 1     0 0     0 0    0.691200    1.197400    5.467600     1XA   0  0.77300  0.77300 FETR C1      2
  26     2 1     4 1    12 1     0 0     0 0     0 0    0.687100    1.190200    4.026500     1XA   0 -0.81000 -0.81000 FETR N2      3
   3     3 1     7 1     8 1    13 1     0 0     0 0    1.371300    0.000100    3.537800     1XA   0  0.54000  0.54000 FETR C2      4
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.000000    0.000000    6.994400     1XA   0  0.45000  0.45000 FETR H1      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.709100    1.204200    5.879100     1XA   0  0.00000  0.00000 FETR H2      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.414300    0.000100    2.440200     1XA   0  0.00000  0.00000 FETR H3      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.422300    0.000200    3.857400     1XA   0  0.00000  0.00000 FETR H4      8
   3     1 1    14 1    15 1    16 1     0 0     0 0   -1.382600   -0.000100    5.467600     1XA   0  0.77300  0.77300 FETR C1C     9
   3     1 1    13 1    17 1    18 1     0 0     0 0    0.691400   -1.197300    5.467500     1XA   0  0.77300  0.77300 FETR C1D    10
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.188000    2.082300    5.879100     1XA   0  0.00000  0.00000 FETR H2L    11
   3     3 1    14 1    19 1    20 1     0 0     0 0   -0.685800    1.187600    3.537800     1XA   0  0.54000  0.54000 FETR C2C    12
  26     4 1    10 1    21 1     0 0     0 0     0 0    0.687200   -1.190100    4.026500     1XA   0 -0.81000 -0.81000 FETR N2D    13
  26     9 1    12 1    21 1     0 0     0 0     0 0   -1.374300   -0.000100    4.026500     1XA   0 -0.81000 -0.81000 FETR N2C    14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.897400    0.878100    5.879100     1XA   0  0.00000  0.00000 FETR H2C    15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.897300   -0.878300    5.879100     1XA   0  0.00000  0.00000 FETR H2I    16
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.188300   -2.082200    5.879100     1XA   0  0.00000  0.00000 FETR H2D    17
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.709300   -1.203900    5.879100     1XA   0  0.00000  0.00000 FETR H2M    18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.707200    1.224800    2.440200     1XA   0  0.00000  0.00000 FETR H3C    19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.211300    2.097700    3.857400     1XA   0  0.00000  0.00000 FETR H4C    20
   3    13 1    14 1    22 1    23 1     0 0     0 0   -0.685600   -1.187600    3.537800     1XA   0  0.54000  0.54000 FETR C2D    21
  41    21 1     0 0     0 0     0 0     0 0     0 0   -0.707100   -1.224800    2.440200     1XA   0  0.00000  0.00000 FETR H3D    22
  41    21 1     0 0     0 0     0 0     0 0     0 0   -1.211000   -2.097800    3.857400     1XA   0  0.00000  0.00000 FETR H4D    23
   30    [FETWOQ,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     5 1     7 1    18 1     0 0     0 0    2.796700    1.582200    3.647500     1XA   0  0.05300  0.05300 FETS C1      1
   3     1 1     3 1    19 1    20 1     0 0     0 0    3.543700    1.444300    2.334800     1XA   0  0.00000  0.00000 FETS C2      2
   3     2 1     4 1    14 1    21 1     0 0     0 0    4.402500    2.698600    2.257500     1XA   0  0.28000  0.28000 FETS C3      3
   3     3 1     5 1    13 1    22 1     0 0     0 0    3.526900    3.793500    2.892100     1XA   0  0.28000  0.28000 FETS C4      4
   3     1 1     4 1     6 1    23 1     0 0     0 0    2.662700    3.106600    3.952600     1XA   0  0.00000  0.00000 FETS C5      5
   3     5 1     7 1    12 1    24 1     0 0     0 0    3.116300    2.855100    5.428300     1XA   0  0.27800  0.27800 FETS C6      6
   2     1 1     6 1    15 2     0 0     0 0     0 0    3.635100    1.484900    4.948600     1XA   0  0.46400  0.46400 FETS C7      7
   2     9 1    12 1    16 2     0 0     0 0     0 0    5.389100    3.909900    5.780100     1XA   0  0.56900  0.56900 FETS C8      8
   3     8 1    10 1    25 1    26 1     0 0     0 0    5.998200    4.942700    6.678700     1XA   0  0.06100  0.06100 FETS C9      9
   3     9 1    11 1    27 1    28 1     0 0     0 0    4.814900    5.580500    7.373300     1XA   0  0.06100  0.06100 FETS C10    10
   2    10 1    12 1    17 2     0 0     0 0     0 0    3.645700    4.746000    6.950000     1XA   0  0.56900  0.56900 FETS C11    11
  25     6 1     8 1    11 1     0 0     0 0     0 0    4.048600    3.825400    6.022300     1XA   0 -0.34500 -0.34500 FETS N1     12
  16     4 1    29 1     0 0     0 0     0 0     0 0    2.647600    4.322500    1.892300     1XA   0 -0.68000 -0.68000 FETS O1     13
  16     3 1    30 1     0 0     0 0     0 0     0 0    4.685900    3.034500    0.902000     1XA   0 -0.68000 -0.68000 FETS O2     14
  15     7 2     0 0     0 0     0 0     0 0     0 0    4.374200    0.643600    5.412200     1XA   0 -0.57000 -0.57000 FETS O3     15
  15     8 2     0 0     0 0     0 0     0 0     0 0    6.023300    3.271900    4.955000     1XA   0 -0.57000 -0.57000 FETS O4     16
  15    11 2     0 0     0 0     0 0     0 0     0 0    2.508700    4.898000    7.371800     1XA   0 -0.57000 -0.57000 FETS O5     17
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.866900    1.007200    3.709800     1XA   0  0.00000  0.00000 FETS H1     18
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.150300    0.534000    2.290700     1XA   0  0.00000  0.00000 FETS H2     19
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.841200    1.403100    1.493500     1XA   0  0.00000  0.00000 FETS H3     20
  41     3 1     0 0     0 0     0 0     0 0     0 0    5.339200    2.560300    2.800100     1XA   0  0.00000  0.00000 FETS H4     21
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.114800    4.629800    3.278200     1XA   0  0.00000  0.00000 FETS H5     22
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.628000    3.474900    3.923300     1XA   0  0.00000  0.00000 FETS H6     23
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.255800    2.693300    6.095100     1XA   0  0.00000  0.00000 FETS H7     24
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.667400    4.454300    7.393300     1XA   0  0.00000  0.00000 FETS H8     25
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.559300    5.674600    6.091100     1XA   0  0.00000  0.00000 FETS H9     26
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.926300    5.556200    8.460700     1XA   0  0.00000  0.00000 FETS H10    27
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.664900    6.612200    7.041400     1XA   0  0.00000  0.00000 FETS H11    28
  42    13 1     0 0     0 0     0 0     0 0     0 0    3.160600    4.266600    1.056800     1XA   0  0.40000  0.40000 FETS H12    29
  42    14 1     0 0     0 0     0 0     0 0     0 0    5.264600    2.331900    0.553300     1XA   0  0.40000  0.40000 FETS H13    30
   19    [FEVNUP,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    10 1     0 0     0 0     0 0     0 0     0 0    9.629600    7.857500    1.231300     1XA   0  0.00200  0.00200 UNCH CL1     1
  57    11 1     0 0     0 0     0 0     0 0     0 0    9.404700    5.589900    5.317400     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    11 1     0 0     0 0     0 0     0 0     0 0    8.152900    3.816800    3.365000     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  25     5 1     6 1    12 1     0 0     0 0     0 0   11.270000    3.274000    2.560800     1XA   0 -0.66020 -0.66020 UNCH N1      4
   3     4 1    14 1    15 1    16 1     0 0     0 0   12.046000    2.048100    2.553900     1XA   0  0.30010  0.30010 UNCH C1      5
   2     4 1     7 2     8 1     0 0     0 0     0 0   11.306700    4.095100    1.456500     1XA   0  0.69000  0.69000 UNCH C2      6
  15     6 2     0 0     0 0     0 0     0 0     0 0   11.843300    3.802900    0.392600     1XA   0 -0.57000 -0.57000 UNCH O1      7
  25     6 1     9 1    17 1     0 0     0 0     0 0   10.668200    5.302700    1.586500     1XA   0 -0.49000 -0.49000 UNCH N2      8
   2     8 1    10 2    11 1     0 0     0 0     0 0    9.859300    5.739600    2.619100     1XA   0  0.44900  0.44900 UNCH C3      9
  25     1 1     9 2     0 0     0 0     0 0     0 0    9.262900    6.895300    2.628500     1XA   0 -0.45200 -0.45200 UNCH N3     10
   3     2 1     3 1     9 1    12 1     0 0     0 0    9.640200    4.744800    3.753600     1XA   0  0.64100  0.64100 UNCH C4     11
   3     4 1    11 1    13 1    18 1     0 0     0 0   10.866000    3.810400    3.845300     1XA   0  0.58010  0.58010 UNCH C5     12
  16    12 1    19 1     0 0     0 0     0 0     0 0   12.020200    4.449100    4.394100     1XA   0 -0.68000 -0.68000 UNCH O2     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   12.176500    1.670000    1.535900     1XA   0  0.00000  0.00000 UNCH H1     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   13.031300    2.248300    2.985000     1XA   0  0.00000  0.00000 UNCH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   11.528400    1.289100    3.147300     1XA   0  0.00000  0.00000 UNCH H3     16
  43     8 1     0 0     0 0     0 0     0 0     0 0   10.756300    5.907400    0.780800     1XA   0  0.37000  0.37000 UNCH H4     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   10.627400    2.965400    4.503800     1XA   0  0.00000  0.00000 UNCH H5     18
  42    13 1     0 0     0 0     0 0     0 0     0 0   11.771000    4.791800    5.272700     1XA   0  0.40000  0.40000 UNCH H6     19
   19    [FEYLUQ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     6 1     7 1     0 0     0 0     0 0     0 0    7.540500    1.251200    5.062900     1XA   0  0.24180  0.24180 UNCH O1      1
  18    10 1     0 0     0 0     0 0     0 0     0 0    4.639200    1.753000    0.699100     1XA   0 -0.52000 -0.52000 UNCH O2      2
  15    10 2     0 0     0 0     0 0     0 0     0 0    5.879000    3.216500    1.774300     1XA   0 -0.52000 -0.52000 UNCH O3      3
  18    11 1     0 0     0 0     0 0     0 0     0 0    9.442200   -2.664000    2.102100     1XA   0 -0.52000 -0.52000 UNCH O4      4
  15    11 2     0 0     0 0     0 0     0 0     0 0    8.627900   -2.674600    4.144600     1XA   0 -0.52000 -0.52000 UNCH O5      5
  25     1 1    14 2     0 0     0 0     0 0     0 0    6.894300    1.859300    4.000000     1XA   0 -0.40970 -0.40970 UNCH N1      6
  25     1 1    15 2     0 0     0 0     0 0     0 0    7.995000   -0.011300    4.721600     1XA   0 -0.40970 -0.40970 UNCH N2      7
  25    10 1    12 1    14 1     0 0     0 0     0 0    6.484800    1.073100    1.709400     1XA   0 -0.45610 -0.45610 UNCH N3      8
  25    11 1    13 1    15 1     0 0     0 0     0 0    7.805400   -1.271100    2.621700     1XA   0 -0.45610 -0.45610 UNCH N4      9
  31     2 1     3 2     8 1     0 0     0 0     0 0    5.603400    2.075200    1.401200     1XA   0  1.04400  1.04400 UNCH N5     10
  31     4 1     5 2     9 1     0 0     0 0     0 0    8.695300   -2.244200    2.992200     1XA   0  1.04400  1.04400 UNCH N6     11
   3     8 1    13 1    16 1    17 1     0 0     0 0    6.376200   -0.169300    0.941900     1XA   0  0.36910  0.36910 UNCH C1     12
   3     9 1    12 1    18 1    19 1     0 0     0 0    7.613400   -1.055500    1.186100     1XA   0  0.36910  0.36910 UNCH C2     13
   2     6 2     8 1    15 1     0 0     0 0     0 0    6.949300    0.984800    2.995400     1XA   0  0.37180  0.37180 UNCH C3     14
   2     7 2     9 1    14 1     0 0     0 0     0 0    7.629900   -0.196200    3.452900     1XA   0  0.37180  0.37180 UNCH C4     15
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.313200    0.037400   -0.134000     1XA   0  0.00000  0.00000 UNCH H1     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.471100   -0.717000    1.238100     1XA   0  0.00000  0.00000 UNCH H2     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.458100   -2.007500    0.662700     1XA   0  0.00000  0.00000 UNCH H3     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.500300   -0.570000    0.756300     1XA   0  0.00000  0.00000 UNCH H4     19
   10    [FEZPOP,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     0 0     0 0     0 0     0 0     0 0   -3.776300    1.023700    6.600900     1XA   0 -0.38000 -0.38000 CHGB S1      1
  21     4 1     0 0     0 0     0 0     0 0     0 0   -3.774500    0.824900    9.189800     1XA   0 -0.86100 -0.86100 CHGB O1      2
  25     4 1     5 1     6 1     0 0     0 0     0 0   -1.724000    0.683700    8.184800     1XA   0 -0.43000 -0.43000 CHGB N1      3
   2     1 2     2 1     3 1     0 0     0 0     0 0   -3.099700    0.835400    8.141500     1XA   0  0.30100  0.30100 CHGB C1      4
  43     3 1     0 0     0 0     0 0     0 0     0 0   -1.129500    0.791600    7.370400     1XA   0  0.37000  0.37000 CHGB H1      5
  25     3 1     7 1     8 1     0 0     0 0     0 0   -1.025400    0.678700    9.393700     1XA   0 -0.43000 -0.43000 CHGB N1B     6
   2     6 1     9 2    10 1     0 0     0 0     0 0    0.349900    0.834500    9.438600     1XA   0  0.30100  0.30100 CHGB C1B     7
  43     6 1     0 0     0 0     0 0     0 0     0 0   -1.620200    0.776500   10.209200     1XA   0  0.37000  0.37000 CHGB H1B     8
  49     7 2     0 0     0 0     0 0     0 0     0 0    1.025900    1.009500   10.981000     1XA   0 -0.38000 -0.38000 CHGB S1B     9
  21     7 1     0 0     0 0     0 0     0 0     0 0    1.024700    0.836800    8.390300     1XA   0 -0.86100 -0.86100 CHGB O1B    10
   29    [FEZRUX,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    10 2     0 0     0 0     0 0     0 0     0 0   -0.173000    2.806400    0.038500     1XA   0 -0.57000 -0.57000 UNCH O1      1
  25     3 1     9 1    10 1     0 0     0 0     0 0    0.150200    2.144800   -2.148800     1XA   0 -0.10000 -0.10000 UNCH N1      2
  25     2 1     8 1    19 1     0 0     0 0     0 0    1.443300    2.695300   -2.173400     1XA   0 -0.47000 -0.47000 UNCH N2      3
  25     5 1     8 2     0 0     0 0     0 0     0 0    1.884200    1.671200   -4.290500     1XA   0 -0.49200 -0.49200 UNCH N3      4
  25     4 1     9 1    20 1     0 0     0 0     0 0    0.542600    1.403800   -4.342300     1XA   0 -0.40800 -0.40800 UNCH N4      5
  25     9 2    12 1     0 0     0 0     0 0     0 0   -1.538800    1.043900   -3.345900     1XA   0 -0.62100 -0.62100 UNCH N5      6
   3     8 1    21 1    22 1    23 1     0 0     0 0    3.737700    2.583100   -3.054300     1XA   0  0.06100  0.06100 UNCH C1      7
   2     3 1     4 2     7 1     0 0     0 0     0 0    2.265100    2.285300   -3.205000     1XA   0  0.43900  0.43900 UNCH C2      8
   2     2 1     5 1     6 2     0 0     0 0     0 0   -0.329700    1.518200   -3.284600     1XA   0  0.56000  0.56000 UNCH C3      9
   2     1 2     2 1    11 1     0 0     0 0     0 0   -0.586600    2.293200   -0.998900     1XA   0  0.61560  0.61560 UNCH C4     10
   2    10 1    12 2    24 1     0 0     0 0     0 0   -1.954800    1.762400   -1.089700     1XA   0 -0.13560 -0.13560 UNCH C5     11
   2     6 1    11 2    13 1     0 0     0 0     0 0   -2.340700    1.174600   -2.232900     1XA   0  0.14260  0.14260 UNCH C6     12
   2    12 1    14 2    18 1     0 0     0 0     0 0   -3.725700    0.653900   -2.337300     1XA   0  0.02840  0.02840 UNCH C7     13
   2    13 2    15 1    25 1     0 0     0 0     0 0   -4.479500    0.913900   -3.492100     1XA   0 -0.15000 -0.15000 UNCH C8     14
   2    14 1    16 2    26 1     0 0     0 0     0 0   -5.784700    0.431900   -3.619100     1XA   0 -0.15000 -0.15000 UNCH C9     15
   2    15 2    17 1    27 1     0 0     0 0     0 0   -6.350600   -0.325000   -2.595900     1XA   0 -0.15000 -0.15000 UNCH C10    16
   2    16 1    18 2    28 1     0 0     0 0     0 0   -5.611100   -0.605600   -1.449100     1XA   0 -0.15000 -0.15000 UNCH C11    17
   2    13 1    17 2    29 1     0 0     0 0     0 0   -4.305400   -0.123100   -1.321500     1XA   0 -0.15000 -0.15000 UNCH C12    18
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.836200    2.864900   -1.249600     1XA   0  0.40000  0.40000 UNCH H1     19
  43     5 1     0 0     0 0     0 0     0 0     0 0    0.198000    0.866100   -5.132400     1XA   0  0.40000  0.40000 UNCH H2     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.287000    2.295600   -3.955000     1XA   0  0.00000  0.00000 UNCH H3     21
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.877000    3.653200   -2.876300     1XA   0  0.00000  0.00000 UNCH H4     22
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.132600    2.024900   -2.200600     1XA   0  0.00000  0.00000 UNCH H5     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.587200    1.889000   -0.221800     1XA   0  0.15000  0.15000 UNCH H6     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.048700    1.497900   -4.303100     1XA   0  0.15000  0.15000 UNCH H7     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.355100    0.644900   -4.519400     1XA   0  0.15000  0.15000 UNCH H8     26
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.364800   -0.702800   -2.696200     1XA   0  0.15000  0.15000 UNCH H9     27
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.047500   -1.207000   -0.655600     1XA   0  0.15000  0.15000 UNCH H10    28
  41    18 1     0 0     0 0     0 0     0 0     0 0   -3.742500   -0.375100   -0.426000     1XA   0  0.15000  0.15000 UNCH H11    29
   29    [FIBLIL,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     6 1     7 1     0 0     0 0     0 0    6.905500    0.331800   15.560100     1XA   0 -0.32460 -0.32460 UNCH N1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    5.861600    1.298100   15.415900     1XA   0 -0.31550 -0.31550 UNCH O1      2
   3     2 1     4 1    22 1    23 1     0 0     0 0    4.865900    0.761500   14.536500     1XA   0  0.28000  0.28000 UNCH C1      3
   3     3 1     5 1    24 1    25 1     0 0     0 0    5.457500    0.609600   13.138900     1XA   0  0.00000  0.00000 UNCH C2      4
   3     4 1     6 1    26 1    27 1     0 0     0 0    6.724800   -0.242800   13.191000     1XA   0  0.00000  0.00000 UNCH C3      5
   3     1 1     5 1    28 1    29 1     0 0     0 0    7.647200    0.233400   14.308300     1XA   0  0.30010  0.30010 UNCH C4      6
   2     1 1     8 2     9 1     0 0     0 0     0 0    7.627600    0.500600   16.743000     1XA   0  0.54380  0.54380 UNCH C5      7
  15     7 2     0 0     0 0     0 0     0 0     0 0    8.836200    0.288000   16.834700     1XA   0 -0.57000 -0.57000 UNCH O2      8
   2     7 1    10 2    14 1     0 0     0 0     0 0    6.889300    0.902000   17.974100     1XA   0  0.08620  0.08620 UNCH C6      9
   2     9 2    11 1    18 1     0 0     0 0     0 0    5.585000    0.457800   18.232599     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2    10 1    12 2    19 1     0 0     0 0     0 0    4.933900    0.833800   19.412001     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 2    13 1    15 1     0 0     0 0     0 0    5.598700    1.647200   20.340599     1XA   0  0.13300  0.13300 UNCH C9     12
   2    12 1    14 2    20 1     0 0     0 0     0 0    6.909800    2.079400   20.100300     1XA   0 -0.15000 -0.15000 UNCH C10    13
   2     9 1    13 2    21 1     0 0     0 0     0 0    7.553200    1.698800   18.918699     1XA   0 -0.15000 -0.15000 UNCH C11    14
  31    12 1    16 1    17 2     0 0     0 0     0 0    4.916500    2.044000   21.579399     1XA   0  0.90700  0.90700 UNCH N2     15
  18    15 1     0 0     0 0     0 0     0 0     0 0    5.535000    2.768100   22.372200     1XA   0 -0.52000 -0.52000 UNCH O3     16
  15    15 2     0 0     0 0     0 0     0 0     0 0    3.761300    1.631900   21.757799     1XA   0 -0.52000 -0.52000 UNCH O4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.072500   -0.188800   17.524900     1XA   0  0.15000  0.15000 UNCH H1     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.919500    0.482700   19.591801     1XA   0  0.15000  0.15000 UNCH H2     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.442400    2.702900   20.815701     1XA   0  0.15000  0.15000 UNCH H3     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    8.575600    2.024900   18.732500     1XA   0  0.15000  0.15000 UNCH H4     21
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.024400    1.460800   14.516100     1XA   0  0.00000  0.00000 UNCH H5     22
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.500100   -0.194900   14.928900     1XA   0  0.00000  0.00000 UNCH H6     23
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.725000    0.168200   12.455500     1XA   0  0.00000  0.00000 UNCH H7     24
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.721300    1.601400   12.751600     1XA   0  0.00000  0.00000 UNCH H8     25
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.244800   -0.213700   12.227600     1XA   0  0.00000  0.00000 UNCH H9     26
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.441600   -1.286500   13.377000     1XA   0  0.00000  0.00000 UNCH H10    27
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.478700   -0.468800   14.433300     1XA   0  0.00000  0.00000 UNCH H11    28
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.070900    1.218700   14.079200     1XA   0  0.00000  0.00000 UNCH H12    29
   18    [FICDOK,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     3 1     9 1     0 0     0 0     0 0    1.914200    5.104600    1.010000     1XA   0  0.04760  0.04760 UNCH N1      1
   3     1 1    12 1    13 1    14 1     0 0     0 0    1.948600    3.668700    0.868900     1XA   0  0.25560  0.25560 UNCH C1      2
   2     1 1     4 2    15 1     0 0     0 0     0 0    0.795800    5.850200    1.246500     1XA   0  0.03650  0.03650 UNCH C2      3
  25     3 2     5 1     0 0     0 0     0 0     0 0    1.078100    7.128900    1.327800     1XA   0 -0.56530 -0.56530 UNCH N2      4
   2     4 1     6 1     9 2     0 0     0 0     0 0    2.447400    7.200200    1.129400     1XA   0  0.30620  0.30620 UNCH C3      5
  31     5 1     7 1     8 2     0 0     0 0     0 0    3.076500    8.491200    1.141400     1XA   0  0.96100  0.96100 UNCH N3      6
  18     6 1     0 0     0 0     0 0     0 0     0 0    2.884900    9.203600    2.136200     1XA   0 -0.52000 -0.52000 UNCH O1      7
  15     6 2     0 0     0 0     0 0     0 0     0 0    3.775500    8.787300    0.162100     1XA   0 -0.52000 -0.52000 UNCH O2      8
   2     1 1     5 2    10 1     0 0     0 0     0 0    3.009100    5.942900    0.940700     1XA   0 -0.08860 -0.08860 UNCH C4      9
  16     9 1    11 1     0 0     0 0     0 0     0 0    4.215100    5.397600    0.748100     1XA   0 -0.34300 -0.34300 UNCH O3     10
   3    10 1    16 1    17 1    18 1     0 0     0 0    5.346500    6.256700    0.759100     1XA   0  0.28000  0.28000 UNCH C5     11
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.935200    3.268000    0.953400     1XA   0  0.00000  0.00000 UNCH H1     12
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.576800    3.257700    1.663200     1XA   0  0.00000  0.00000 UNCH H2     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.360800    3.426800   -0.114000     1XA   0  0.00000  0.00000 UNCH H3     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.191500    5.416800    1.350700     1XA   0  0.15000  0.15000 UNCH H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.242400    5.628300    0.774400     1XA   0  0.00000  0.00000 UNCH H5     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.367300    6.885500    1.654700     1XA   0  0.00000  0.00000 UNCH H6     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.380900    6.856400   -0.154200     1XA   0  0.00000  0.00000 UNCH H7     18
   34    [FIFGUW,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     4 1    11 1     0 0     0 0     0 0    1.300800    1.302900   -0.608800     1XA   0  0.21050  0.21050 FIFG S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.096300    0.220900   -1.276900     1XA   0 -0.50000 -0.50000 FIFG O1      2
  16     4 1     5 1     0 0     0 0     0 0     0 0    1.299400    2.505700    1.788300     1XA   0 -0.29600 -0.29600 FIFG O2      3
   3     1 1     3 1     5 1     9 1     0 0     0 0    1.982900    1.473000    1.064900     1XA   0  0.14900  0.14900 FIFG C1      4
   3     3 1     4 1     6 1    15 1     0 0     0 0    1.035000    1.153000    2.189500     1XA   0 -0.04700 -0.04700 FIFG C2      5
   3     5 1     7 1    10 1    14 1     0 0     0 0    1.550100    0.772900    3.559400     1XA   0  0.09500  0.09500 FIFG C3      6
   3     6 1     8 1    16 1    17 1     0 0     0 0    3.090800    0.946500    3.670700     1XA   0  0.00000  0.00000 FIFG C4      7
   3     7 1     9 1    12 1    13 1     0 0     0 0    3.931600    0.614100    2.407900     1XA   0  0.00000  0.00000 FIFG C5      8
   3     4 1     8 1    18 1    19 1     0 0     0 0    3.463500    1.486000    1.221000     1XA   0  0.09500  0.09500 FIFG C6      9
   3     6 1    20 1    21 1    22 1     0 0     0 0    0.877800    1.672200    4.621500     1XA   0  0.00000  0.00000 FIFG C7     10
   3     1 1    23 1    24 1    25 1     0 0     0 0    1.885000    2.894000   -1.234700     1XA   0  0.19350  0.19350 FIFG C8     11
   3     8 1    26 1    27 1    28 1     0 0     0 0    5.407800    0.948300    2.713000     1XA   0  0.00000  0.00000 FIFG C9     12
   3     8 1    29 1    30 1    31 1     0 0     0 0    3.865600   -0.873000    2.021500     1XA   0  0.00000  0.00000 FIFG C10    13
   3     6 1    32 1    33 1    34 1     0 0     0 0    1.132400   -0.677300    3.880300     1XA   0  0.00000  0.00000 FIFG C11    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.046500    0.766300    1.974400     1XA   0  0.10000  0.10000 FIFG H1     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.463800    0.368100    4.527000     1XA   0  0.00000  0.00000 FIFG H2     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.297000    1.997600    3.922400     1XA   0  0.00000  0.00000 FIFG H3     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.970200    1.150100    0.307800     1XA   0  0.00000  0.00000 FIFG H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.788100    2.524300    1.373900     1XA   0  0.00000  0.00000 FIFG H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.214300    1.584800    4.580400     1XA   0  0.00000  0.00000 FIFG H6     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.202000    1.401600    5.632700     1XA   0  0.00000  0.00000 FIFG H7     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.120700    2.729200    4.464100     1XA   0  0.00000  0.00000 FIFG H8     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.973100    2.956300   -1.166500     1XA   0  0.00000  0.00000 FIFG H9     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.425600    3.706500   -0.667200     1XA   0  0.00000  0.00000 FIFG H10    24
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.589000    2.980800   -2.283100     1XA   0  0.00000  0.00000 FIFG H11    25
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.044500    0.769800    1.839000     1XA   0  0.00000  0.00000 FIFG H12    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.789100    0.333400    3.536200     1XA   0  0.00000  0.00000 FIFG H13    27
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.528100    1.999300    2.999200     1XA   0  0.00000  0.00000 FIFG H14    28
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.624700   -1.116200    1.268500     1XA   0  0.00000  0.00000 FIFG H15    29
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.902200   -1.145400    1.582600     1XA   0  0.00000  0.00000 FIFG H16    30
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.046300   -1.516000    2.889600     1XA   0  0.00000  0.00000 FIFG H17    31
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.040500   -0.765000    3.940400     1XA   0  0.00000  0.00000 FIFG H18    32
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.451600   -1.387000    3.115100     1XA   0  0.00000  0.00000 FIFG H19    33
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.541900   -1.007100    4.841500     1XA   0  0.00000  0.00000 FIFG H20    34
   11    [FIGYID,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1     4 1     5 1     0 0     0 0    2.866200    1.843000   -0.006100     1XA   0  0.05800  0.05800 UNCH C1      1
   3     1 1     3 1     6 1     7 1     0 0     0 0    4.279000    1.504000    0.367400     1XA   0 -0.20000 -0.20000 UNCH C2      2
   3     1 1     2 1     8 1     9 1     0 0     0 0    3.443400    2.354700    1.280600     1XA   0 -0.20000 -0.20000 UNCH C3      3
  26     1 1    10 1    11 1     0 0     0 0     0 0    1.855300    0.794500    0.045500     1XA   0 -0.87800 -0.87800 UNCH N1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    2.734800    2.570700   -0.804200     1XA   0  0.10000  0.10000 UNCH H1      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.501500    0.491700    0.684700     1XA   0  0.10000  0.10000 UNCH H2      6
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.079000    1.983600   -0.183600     1XA   0  0.10000  0.10000 UNCH H3      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.104800    1.913500    2.211000     1XA   0  0.10000  0.10000 UNCH H4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.677500    3.410200    1.347900     1XA   0  0.10000  0.10000 UNCH H5      9
  43     4 1     0 0     0 0     0 0     0 0     0 0    0.924800    1.194300    0.162100     1XA   0  0.36000  0.36000 UNCH H6     10
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.831700    0.271100   -0.829000     1XA   0  0.36000  0.36000 UNCH H7     11
   32    [FIHXID,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58    19 1     0 0     0 0     0 0     0 0     0 0    2.228200    9.883200   11.410500     1XA   0 -0.11000 -0.11000 UNCH BR1     1
  16     9 1    14 1     0 0     0 0     0 0     0 0    2.985600   11.360700    6.751000     1XA   0 -0.56000 -0.56000 UNCH O1      2
  15    10 2     0 0     0 0     0 0     0 0     0 0   -0.208200    9.155300    5.273300     1XA   0 -0.57000 -0.57000 UNCH O2      3
  16    12 1    31 1     0 0     0 0     0 0     0 0    1.506100   13.381000    4.768900     1XA   0 -0.68000 -0.68000 UNCH O3      4
  15    13 2     0 0     0 0     0 0     0 0     0 0    0.400500    6.017000    8.460200     1XA   0 -0.57000 -0.57000 UNCH O4      5
  16    16 1    32 1     0 0     0 0     0 0     0 0    2.317200   13.013100    9.009700     1XA   0 -0.68000 -0.68000 UNCH O5      6
  25     9 1    10 1    17 1     0 0     0 0     0 0    1.415700    9.553300    6.871900     1XA   0 -0.46910 -0.46910 UNCH N1      7
  25    10 1    13 1    26 1     0 0     0 0     0 0    0.091800    7.632900    6.904500     1XA   0 -0.49000 -0.49000 UNCH N2      8
   3     2 1     7 1    11 1    23 1     0 0     0 0    1.753000   10.824400    6.237300     1XA   0  0.58010  0.58010 UNCH C1      9
   2     3 2     7 1     8 1     0 0     0 0     0 0    0.400500    8.812100    6.284300     1XA   0  0.69000  0.69000 UNCH C2     10
   3     9 1    12 1    24 1    25 1     0 0     0 0    0.708100   11.906200    6.473800     1XA   0  0.00000  0.00000 UNCH C3     11
   3     4 1    11 1    14 1    27 1     0 0     0 0    1.498900   13.157800    6.182600     1XA   0  0.28000  0.28000 UNCH C4     12
   2     5 2     8 1    15 1     0 0     0 0     0 0    0.700200    7.120800    8.013900     1XA   0  0.61560  0.61560 UNCH C5     13
   3     2 1    12 1    16 1    28 1     0 0     0 0    2.914700   12.805200    6.649300     1XA   0  0.28000  0.28000 UNCH C6     14
   2    13 1    17 2    18 1     0 0     0 0     0 0    1.750000    7.973700    8.643800     1XA   0  0.01440  0.01440 UNCH C7     15
   3     6 1    14 1    29 1    30 1     0 0     0 0    3.263600   13.398500    8.015700     1XA   0  0.28000  0.28000 UNCH C8     16
   2     7 1    15 2    20 1     0 0     0 0     0 0    2.059800    9.117100    8.015200     1XA   0 -0.04100 -0.04100 UNCH C9     17
   2    15 1    19 2    21 1     0 0     0 0     0 0    2.432900    7.486100    9.828700     1XA   0 -0.15000 -0.15000 UNCH C10    18
   2     1 1    18 2    22 1     0 0     0 0     0 0    2.685100    8.140800   10.969800     1XA   0 -0.04000 -0.04000 UNCH C11    19
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.858000    9.749400    8.390800     1XA   0  0.15000  0.15000 UNCH H1     20
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.723700    6.436400    9.774100     1XA   0  0.15000  0.15000 UNCH H2     21
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.187500    7.635700   11.788900     1XA   0  0.15000  0.15000 UNCH H3     22
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.892500   10.649600    5.162200     1XA   0  0.00000  0.00000 UNCH H4     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.379800   11.900300    7.519600     1XA   0  0.00000  0.00000 UNCH H5     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.170900   11.780400    5.834900     1XA   0  0.00000  0.00000 UNCH H6     25
  43     8 1     0 0     0 0     0 0     0 0     0 0   -0.622800    7.068400    6.473000     1XA   0  0.37000  0.37000 UNCH H7     26
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.092800   14.056900    6.655100     1XA   0  0.00000  0.00000 UNCH H8     27
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.667800   13.118600    5.917500     1XA   0  0.00000  0.00000 UNCH H9     28
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.249500   13.055900    8.346900     1XA   0  0.00000  0.00000 UNCH H10    29
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.274200   14.491600    7.967600     1XA   0  0.00000  0.00000 UNCH H11    30
  42     4 1     0 0     0 0     0 0     0 0     0 0    0.594300   13.594200    4.499600     1XA   0  0.40000  0.40000 UNCH H12    31
  42     6 1     0 0     0 0     0 0     0 0     0 0    2.435300   12.054900    9.144000     1XA   0  0.40000  0.40000 UNCH H13    32
   23    [FIKJAK,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1    12 1     0 0     0 0     0 0    9.648200   -0.121100   -4.297900     1XA   0 -0.03820 -0.03820 UNCH C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0   10.960400    0.161100   -4.505900     1XA   0 -0.07320 -0.07320 UNCH C2      2
   3     2 1     4 1    20 1    21 1     0 0     0 0   11.444600    1.372500   -5.270500     1XA   0  0.13820  0.13820 UNCH C3      3
   3     3 1     5 1     8 1     9 1     0 0     0 0   10.403600    1.979100   -6.226800     1XA   0  0.40000  0.40000 UNCH C4      4
   3     4 1     6 1    22 1    23 1     0 0     0 0    9.067900    2.137800   -5.475800     1XA   0  0.00000  0.00000 UNCH C5      5
   3     1 1     5 1    10 1    11 1     0 0     0 0    8.527300    0.836300   -4.815300     1XA   0  0.53820  0.53820 UNCH C6      6
   1     2 1    13 3     0 0     0 0     0 0     0 0   11.986700   -0.706400   -4.007300     1XA   0  0.49210  0.49210 UNCH C7      7
   1     4 1    14 3     0 0     0 0     0 0     0 0   10.875900    3.318600   -6.638300     1XA   0  0.35710  0.35710 UNCH C8      8
   1     4 1    15 3     0 0     0 0     0 0     0 0   10.260800    1.125400   -7.420000     1XA   0  0.35710  0.35710 UNCH C9      9
   1     6 1    16 3     0 0     0 0     0 0     0 0    7.675100    0.111300   -5.788300     1XA   0  0.35710  0.35710 UNCH C10    10
   1     6 1    17 3     0 0     0 0     0 0     0 0    7.700600    1.252700   -3.652800     1XA   0  0.35710  0.35710 UNCH C11    11
  25     1 1    18 1    19 1     0 0     0 0     0 0    9.238300   -1.274400   -3.630700     1XA   0 -0.90000 -0.90000 UNCH N1     12
  24     7 3     0 0     0 0     0 0     0 0     0 0   12.818000   -1.394100   -3.584800     1XA   0 -0.55710 -0.55710 UNCH N2     13
  24     8 3     0 0     0 0     0 0     0 0     0 0   11.242700    4.383300   -6.915100     1XA   0 -0.55710 -0.55710 UNCH N3     14
  24     9 3     0 0     0 0     0 0     0 0     0 0   10.154000    0.424100   -8.336100     1XA   0 -0.55710 -0.55710 UNCH N4     15
  24    10 3     0 0     0 0     0 0     0 0     0 0    6.989900   -0.410200   -6.566300     1XA   0 -0.55710 -0.55710 UNCH N5     16
  24    11 3     0 0     0 0     0 0     0 0     0 0    7.083300    1.597800   -2.732100     1XA   0 -0.55710 -0.55710 UNCH N6     17
  43    12 1     0 0     0 0     0 0     0 0     0 0    9.940200   -1.807700   -3.112300     1XA   0  0.40000  0.40000 UNCH H1     18
  43    12 1     0 0     0 0     0 0     0 0     0 0    8.336100   -1.270200   -3.150700     1XA   0  0.40000  0.40000 UNCH H2     19
  41     3 1     0 0     0 0     0 0     0 0     0 0   11.761000    2.120300   -4.528100     1XA   0  0.00000  0.00000 UNCH H3     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   12.350600    1.110100   -5.837400     1XA   0  0.00000  0.00000 UNCH H4     21
  41     5 1     0 0     0 0     0 0     0 0     0 0    8.305200    2.570100   -6.142700     1XA   0  0.00000  0.00000 UNCH H5     22
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.217800    2.898900   -4.692100     1XA   0  0.00000  0.00000 UNCH H6     23
   19    [FIKZOO10,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.943500    3.460000   -0.487400     1XA   0  0.02840  0.02840 FIKJ C1      1
   2     1 2     3 1    13 1     0 0     0 0     0 0   -0.138700    2.567900   -0.507400     1XA   0 -0.15000 -0.15000 FIKJ C2      2
   2     2 1     4 2    14 1     0 0     0 0     0 0   -1.316900    2.892600   -1.184500     1XA   0 -0.15000 -0.15000 FIKJ C3      3
   2     3 2     5 1    15 1     0 0     0 0     0 0   -1.424900    4.110600   -1.851900     1XA   0 -0.15000 -0.15000 FIKJ C4      4
   2     4 1     6 2    16 1     0 0     0 0     0 0   -0.356800    5.005000   -1.842900     1XA   0 -0.15000 -0.15000 FIKJ C5      5
   2     1 1     5 2    17 1     0 0     0 0     0 0    0.821400    4.681800   -1.164800     1XA   0 -0.15000 -0.15000 FIKJ C6      6
   2     1 1     8 2    10 1     0 0     0 0     0 0    2.180700    3.110400    0.215200     1XA   0  0.08060  0.08060 FIKJ C7      7
   2     7 2    11 1    18 1     0 0     0 0     0 0    2.871400    3.912100    1.039200     1XA   0 -0.04900 -0.04900 FIKJ C8      8
   2    10 1    11 1    12 2     0 0     0 0     0 0    3.903900    1.643300    0.784700     1XA   0  0.58100  0.58100 FIKJ C9      9
  25     7 1     9 1    19 1     0 0     0 0     0 0    2.744000    1.864200    0.079800     1XA   0 -0.53900 -0.53900 FIKJ N1     10
  49     8 1     9 1     0 0     0 0     0 0     0 0    4.281900    3.114000    1.680000     1XA   0 -0.24200 -0.24200 FIKJ S1     11
  49     9 2     0 0     0 0     0 0     0 0     0 0    4.761300    0.230200    0.762900     1XA   0 -0.38000 -0.38000 FIKJ S2     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.082400    1.617700    0.019200     1XA   0  0.15000  0.15000 FIKJ H1     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.151400    2.195800   -1.187700     1XA   0  0.15000  0.15000 FIKJ H2     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.341600    4.363100   -2.379000     1XA   0  0.15000  0.15000 FIKJ H3     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.438800    5.954100   -2.366800     1XA   0  0.15000  0.15000 FIKJ H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.646700    5.390400   -1.183500     1XA   0  0.15000  0.15000 FIKJ H5     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.612200    4.927300    1.306100     1XA   0  0.15000  0.15000 FIKJ H6     18
  43    10 1     0 0     0 0     0 0     0 0     0 0    2.357800    1.152800   -0.526300     1XA   0  0.37000  0.37000 FIKJ H7     19
   25    [FILGEM,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     5 1     8 1     0 0     0 0     0 0   -0.213600    1.243200   13.279900     1XA   0 -0.02840 -0.02840 UNCH C1      1
   2     1 2     6 1    13 1     0 0     0 0     0 0    1.101800    1.545500   13.378900     1XA   0 -0.02920 -0.02920 UNCH C2      2
   2     4 1    13 1    16 2     0 0     0 0     0 0    1.598000   -0.606700   14.437000     1XA   0  0.61560  0.61560 UNCH C3      3
   2     3 1     5 2     7 1     0 0     0 0     0 0    0.155700   -0.947000   14.332500     1XA   0  0.07940  0.07940 UNCH C4      4
   2     1 1     4 2    18 1     0 0     0 0     0 0   -0.675700   -0.047900   13.778900     1XA   0 -0.15000 -0.15000 UNCH C5      5
   3     2 1    19 1    20 1    21 1     0 0     0 0    1.761000    2.820600   12.922400     1XA   0  0.13820  0.13820 UNCH C6      6
   1     4 1    14 3     0 0     0 0     0 0     0 0   -0.308600   -2.197900   14.812900     1XA   0  0.49210  0.49210 UNCH C7      7
   2     1 1     9 2    12 1     0 0     0 0     0 0   -1.169100    2.193500   12.681000     1XA   0  0.02840  0.02840 UNCH C8      8
   2     8 2    10 1    22 1     0 0     0 0     0 0   -1.442100    2.151800   11.313000     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     9 1    15 2    23 1     0 0     0 0     0 0   -2.356000    3.056900   10.801100     1XA   0  0.16000  0.16000 UNCH C10    10
   2    12 2    15 1    24 1     0 0     0 0     0 0   -2.726200    3.989900   12.872300     1XA   0  0.16000  0.16000 UNCH C11    11
   2     8 1    11 2    25 1     0 0     0 0     0 0   -1.829600    3.127900   13.480100     1XA   0 -0.15000 -0.15000 UNCH C12    12
  25     2 1     3 1    17 1     0 0     0 0     0 0    1.962500    0.625400   13.947200     1XA   0 -0.53900 -0.53900 UNCH N1     13
  24     7 3     0 0     0 0     0 0     0 0     0 0   -0.749100   -3.204600   15.187600     1XA   0 -0.55710 -0.55710 UNCH N2     14
  25    10 2    11 1     0 0     0 0     0 0     0 0   -3.001500    3.975600   11.550700     1XA   0 -0.62000 -0.62000 UNCH N3     15
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.425900   -1.366100   14.927100     1XA   0 -0.57000 -0.57000 UNCH O1     16
  43    13 1     0 0     0 0     0 0     0 0     0 0    2.950600    0.840700   14.026900     1XA   0  0.37000  0.37000 UNCH H1     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.738700   -0.262400   13.685500     1XA   0  0.15000  0.15000 UNCH H2     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.528900    2.598900   12.173100     1XA   0  0.00000  0.00000 UNCH H3     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.067500    3.537400   12.475600     1XA   0  0.00000  0.00000 UNCH H4     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.243300    3.318500   13.770700     1XA   0  0.00000  0.00000 UNCH H5     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.957600    1.436300   10.657400     1XA   0  0.15000  0.15000 UNCH H6     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.601900    3.067700    9.742900     1XA   0  0.15000  0.15000 UNCH H7     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -3.264500    4.737100   13.448900     1XA   0  0.15000  0.15000 UNCH H8     24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.653200    3.189000   14.548600     1XA   0  0.15000  0.15000 UNCH H9     25
   24    [FILNOD,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     4 1    11 1     0 0     0 0     0 0    8.431200    6.681800    1.445000     1XA   0  0.49800  0.49800 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    9.165500    5.773300    0.505700     1XA   0 -0.50000 -0.50000 UNCH O1      2
  16     4 1    14 1     0 0     0 0     0 0     0 0   10.188300    6.146400    3.219200     1XA   0 -0.30000 -0.30000 UNCH O2      3
  25     1 1     3 1     5 1     0 0     0 0     0 0    9.362900    7.237300    2.730900     1XA   0 -0.43200 -0.43200 UNCH N1      4
   3     4 1     6 1    12 1    13 1     0 0     0 0   10.209400    8.429400    2.460400     1XA   0  0.41350  0.41350 UNCH C1      5
   2     5 1     7 2    11 1     0 0     0 0     0 0    9.477800    9.150200    1.347100     1XA   0 -0.14350 -0.14350 UNCH C2      6
   2     6 2     8 1    15 1     0 0     0 0     0 0    9.665700   10.454400    0.898100     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 1     9 2    16 1     0 0     0 0     0 0    8.917500   10.908300   -0.191400     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 2    10 1    17 1     0 0     0 0     0 0    7.999900   10.062600   -0.829400     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     9 1    11 2    18 1     0 0     0 0     0 0    7.815300    8.754000   -0.380500     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2     1 1     6 1    10 2     0 0     0 0     0 0    8.554100    8.315000    0.709900     1XA   0  0.06400  0.06400 UNCH C7     11
   3     5 1    19 1    20 1    21 1     0 0     0 0   10.288500    9.259300    3.747100     1XA   0  0.00000  0.00000 UNCH C8     12
   3     5 1    22 1    23 1    24 1     0 0     0 0   11.629700    8.087500    1.964000     1XA   0  0.00000  0.00000 UNCH C9     13
  42     3 1     0 0     0 0     0 0     0 0     0 0    9.693700    5.869600    4.010900     1XA   0  0.40000  0.40000 UNCH H1     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   10.389500   11.112600    1.369200     1XA   0  0.15000  0.15000 UNCH H2     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.056400   11.923500   -0.556600     1XA   0  0.15000  0.15000 UNCH H3     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.433300   10.426800   -1.683300     1XA   0  0.15000  0.15000 UNCH H4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.112000    8.093600   -0.878200     1XA   0  0.15000  0.15000 UNCH H5     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.293500    9.572800    4.086100     1XA   0  0.00000  0.00000 UNCH H6     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   10.882400   10.169200    3.603100     1XA   0  0.00000  0.00000 UNCH H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   10.754900    8.689900    4.559600     1XA   0  0.00000  0.00000 UNCH H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   11.609100    7.448900    1.072800     1XA   0  0.00000  0.00000 UNCH H9     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   12.183900    8.995300    1.695800     1XA   0  0.00000  0.00000 UNCH H10    23
  41    13 1     0 0     0 0     0 0     0 0     0 0   12.214200    7.571400    2.734100     1XA   0  0.00000  0.00000 UNCH H11    24
   23    [FINBIN,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    18 1     0 0     0 0     0 0     0 0     0 0   -3.150000   12.597700    4.042700     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57    18 1     0 0     0 0     0 0     0 0     0 0   -2.897800   10.691100    1.851700     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    18 1     0 0     0 0     0 0     0 0     0 0   -5.331800   10.796500    3.430800     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  57    19 1     0 0     0 0     0 0     0 0     0 0    1.391800    9.615000    2.375100     1XA   0 -0.29000 -0.29000 UNCH CL4     4
  57    19 1     0 0     0 0     0 0     0 0     0 0    1.802800    7.803200    4.621800     1XA   0 -0.29000 -0.29000 UNCH CL5     5
  57    19 1     0 0     0 0     0 0     0 0     0 0    0.829200    6.790800    2.080900     1XA   0 -0.29000 -0.29000 UNCH CL6     6
  57    20 1     0 0     0 0     0 0     0 0     0 0   -2.473100   10.691800    8.010300     1XA   0 -0.29000 -0.29000 UNCH CL7     7
  57    20 1     0 0     0 0     0 0     0 0     0 0    0.432500   10.474600    7.911000     1XA   0 -0.29000 -0.29000 UNCH CL8     8
  57    20 1     0 0     0 0     0 0     0 0     0 0   -1.138200    8.362400    9.115500     1XA   0 -0.29000 -0.29000 UNCH CL9     9
  53    12 1    13 1    14 1     0 0     0 0     0 0   -2.776300    7.251000    4.937700     1XA   0  0.30300  0.30300 UNCH P1     10
  53    15 1    16 1    17 1     0 0     0 0     0 0   -1.047700    9.949900    4.818200     1XA   0 -0.50070 -0.50070 UNCH P2     11
  16    10 1    15 1     0 0     0 0     0 0     0 0   -3.417100    8.533300    4.180400     1XA   0 -0.38100 -0.38100 UNCH O1     12
  16    10 1    16 1     0 0     0 0     0 0     0 0   -1.329400    7.197400    4.208200     1XA   0 -0.38100 -0.38100 UNCH O2     13
  16    10 1    17 1     0 0     0 0     0 0     0 0   -2.350400    7.945700    6.339300     1XA   0 -0.38100 -0.38100 UNCH O3     14
   3    11 1    12 1    18 1    21 1     0 0     0 0   -2.974900    9.862200    4.530600     1XA   0  0.44690  0.44690 UNCH C1     15
   3    11 1    13 1    19 1    22 1     0 0     0 0   -0.762400    8.406600    3.660000     1XA   0  0.44690  0.44690 UNCH C2     16
   3    11 1    14 1    20 1    23 1     0 0     0 0   -1.187200    8.799500    6.387100     1XA   0  0.44690  0.44690 UNCH C3     17
   3     1 1     2 1     3 1    15 1     0 0     0 0   -3.532200   10.918400    3.515200     1XA   0  0.87000  0.87000 UNCH C4     18
   3     4 1     5 1     6 1    16 1     0 0     0 0    0.728400    8.177100    3.233500     1XA   0  0.87000  0.87000 UNCH C5     19
   3     7 1     8 1     9 1    17 1     0 0     0 0   -1.108100    9.553800    7.758900     1XA   0  0.87000  0.87000 UNCH C6     20
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.432300   10.107200    5.495900     1XA   0  0.00000  0.00000 UNCH H1     21
  41    16 1     0 0     0 0     0 0     0 0     0 0   -1.306800    8.623600    2.733900     1XA   0  0.00000  0.00000 UNCH H2     22
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.308800    8.144800    6.356400     1XA   0  0.00000  0.00000 UNCH H3     23
   22    [FINPEX,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     9 1    22 1     0 0     0 0     0 0     0 0   -1.719000    3.628200    8.807800     1XA   0 -0.65000 -0.65000 CHGB O1      1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -1.098500    3.019600    6.752700     1XA   0 -0.57000 -0.57000 CHGB O2      2
  16    10 1    18 1     0 0     0 0     0 0     0 0   -0.684500   -1.761100    8.844900     1XA   0 -0.68000 -0.68000 CHGB O3      3
  32     5 1    19 1    20 1    21 1     0 0     0 0   -0.322600    0.457600    7.617400     1XA   0 -0.82200 -0.82200 CHGB N1      4
   3     4 1     6 1     8 1     9 1     0 0     0 0   -1.292300    1.217100    8.463600     1XA   0  0.52500  0.52500 CHGB C1      5
   3     5 1     7 1    11 1    12 1     0 0     0 0   -2.635900    0.455500    8.617200     1XA   0  0.00000  0.00000 CHGB C2      6
   3     6 1     8 1    10 1    13 1     0 0     0 0   -2.116600   -0.144800    9.948000     1XA   0  0.00000  0.00000 CHGB C3      7
   3     5 1     7 1    14 1    15 1     0 0     0 0   -1.042100    0.972700    9.974900     1XA   0  0.00000  0.00000 CHGB C4      8
   2     1 1     2 2     5 1     0 0     0 0     0 0   -1.364500    2.689100    7.904500     1XA   0  0.66700  0.66700 CHGB C5      9
   3     3 1     7 1    16 1    17 1     0 0     0 0   -1.624600   -1.589300    9.913700     1XA   0  0.28000  0.28000 CHGB C6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.502200    1.115400    8.750000     1XA   0  0.00000  0.00000 CHGB H1     11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.879700   -0.264500    7.829600     1XA   0  0.00000  0.00000 CHGB H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.844700   -0.040400   10.763600     1XA   0  0.00000  0.00000 CHGB H3     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.317200    1.813600   10.622300     1XA   0  0.00000  0.00000 CHGB H4     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.032000    0.654900   10.253100     1XA   0  0.00000  0.00000 CHGB H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.129700   -1.849500   10.854600     1XA   0  0.00000  0.00000 CHGB H6     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.461200   -2.275800    9.750200     1XA   0  0.00000  0.00000 CHGB H7     17
  42     3 1     0 0     0 0     0 0     0 0     0 0   -0.429400   -2.709800    8.894900     1XA   0  0.40000  0.40000 CHGB H8     18
  44     4 1     0 0     0 0     0 0     0 0     0 0    0.635100    0.814400    7.705400     1XA   0  0.45000  0.45000 CHGB H9     19
  44     4 1     0 0     0 0     0 0     0 0     0 0   -0.574500    0.510500    6.621100     1XA   0  0.45000  0.45000 CHGB H10    20
  44     4 1     0 0     0 0     0 0     0 0     0 0   -0.309500   -0.546000    7.896600     1XA   0  0.45000  0.45000 CHGB H11    21
  42     1 1     0 0     0 0     0 0     0 0     0 0   -1.727900    4.489500    8.330200     1XA   0  0.50000  0.50000 CHGB H12    22
   28    [FITGIY,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2    12 1     0 0     0 0     0 0     0 0   -0.220500   -0.306400    2.255000     1XA   0 -0.69600 -0.69600 UNCH N1      1
   2     1 2     3 1     4 1     0 0     0 0     0 0   -0.442500   -1.592400    2.228600     1XA   0  0.37460  0.37460 UNCH C1      2
   3     2 1    15 1    16 1    17 1     0 0     0 0   -1.849600   -2.111900    2.195400     1XA   0  0.06100  0.06100 UNCH C2      3
   2     2 1     5 1    10 2     0 0     0 0     0 0    0.722500   -2.484800    2.252500     1XA   0  0.02880  0.02880 UNCH C3      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    0.819000   -3.944400    2.274000     1XA   0  0.70560  0.70560 UNCH C4      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    1.830500   -4.558400    2.585700     1XA   0 -0.57000 -0.57000 UNCH O1      6
  16     5 1     8 1     0 0     0 0     0 0     0 0   -0.353200   -4.508200    1.896700     1XA   0 -0.43000 -0.43000 UNCH O2      7
   3     7 1     9 1    18 1    19 1     0 0     0 0   -0.342200   -5.941500    1.876500     1XA   0  0.28000  0.28000