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 UNCH C5      8
   3     8 1    20 1    21 1    22 1     0 0     0 0   -1.716100   -6.416300    1.445800     1XA   0  0.00000  0.00000 UNCH C6      9
   2     4 2    11 1    12 1     0 0     0 0     0 0    1.751900   -1.630100    2.296200     1XA   0 -0.03820 -0.03820 UNCH C7     10
  25    10 1    23 1    24 1     0 0     0 0     0 0    3.108500   -1.899700    2.388300     1XA   0 -0.90000 -0.90000 UNCH N2     11
   3     1 1    10 1    13 1    14 1     0 0     0 0    1.244800   -0.201600    2.284100     1XA   0  0.66420  0.66420 UNCH C8     12
   3    12 1    25 1    26 1    27 1     0 0     0 0    1.704300    0.582500    1.058400     1XA   0  0.00000  0.00000 UNCH C9     13
  16    12 1    28 1     0 0     0 0     0 0     0 0    1.725800    0.446200    3.447100     1XA   0 -0.68000 -0.68000 UNCH O3     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.009600   -2.819200    3.013400     1XA   0  0.00000  0.00000 UNCH H1     15
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.557800   -1.286000    2.312200     1XA   0  0.00000  0.00000 UNCH H2     16
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.041300   -2.598700    1.235500     1XA   0  0.00000  0.00000 UNCH H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.115400   -6.323900    2.878000     1XA   0  0.00000  0.00000 UNCH H4     18
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.412500   -6.295200    1.165200     1XA   0  0.00000  0.00000 UNCH H5     19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.966200   -6.023700    0.454600     1XA   0  0.00000  0.00000 UNCH H6     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.483900   -6.050500    2.135600     1XA   0  0.00000  0.00000 UNCH H7     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.759800   -7.508500    1.414800     1XA   0  0.00000  0.00000 UNCH H8     22
  43    11 1     0 0     0 0     0 0     0 0     0 0    3.299200   -2.850300    2.716800     1XA   0  0.40000  0.40000 UNCH H9     23
  43    11 1     0 0     0 0     0 0     0 0     0 0    3.578200   -1.197100    2.964300     1XA   0  0.40000  0.40000 UNCH H10    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.794400    0.694600    1.042900     1XA   0  0.00000  0.00000 UNCH H11    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.286100    1.595900    1.073600     1XA   0  0.00000  0.00000 UNCH H12    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.389600    0.103400    0.124700     1XA   0  0.00000  0.00000 UNCH H13    27
  42    14 1     0 0     0 0     0 0     0 0     0 0    0.960800    0.980600    3.721000     1XA   0  0.40000  0.40000 UNCH H14    28
   12    [FITSEG,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     4 1     7 1     9 1     0 0     0 0    5.848900    2.233500    3.964800     1XA   0  0.00500  0.00500 UNCH C1      1
   1     1 1     3 3     0 0     0 0     0 0     0 0    6.448300    2.233500    2.664100     1XA   0  0.45210  0.45210 UNCH C2      2
  24     2 3     0 0     0 0     0 0     0 0     0 0    6.901100    2.233500    1.597900     1XA   0 -0.55710 -0.55710 UNCH N1      3
   3     1 1     5 1     8 1     9 1     0 0     0 0    4.553200    1.478700    4.160300     1XA   0  0.00500  0.00500 UNCH C3      4
   1     4 1     6 3     0 0     0 0     0 0     0 0    4.383100    0.731800    5.372100     1XA   0  0.45210  0.45210 UNCH C4      5
  24     5 3     0 0     0 0     0 0     0 0     0 0    4.260900    0.119900    6.347800     1XA   0 -0.55710 -0.55710 UNCH N2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    6.559700    2.233500    4.787100     1XA   0  0.10000  0.10000 UNCH H1      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.113200    1.003900    3.287400     1XA   0  0.10000  0.10000 UNCH H2      8
   3     1 1     4 1    10 1    11 1     0 0     0 0    4.553200    2.988300    4.160300     1XA   0  0.00500  0.00500 UNCH C3B     9
   1     9 1    12 3     0 0     0 0     0 0     0 0    4.383100    3.735200    5.372100     1XA   0  0.45210  0.45210 UNCH C4B    10
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.113200    3.463100    3.287400     1XA   0  0.10000  0.10000 UNCH H2B    11
  24    10 3     0 0     0 0     0 0     0 0     0 0    4.260900    4.347100    6.347800     1XA   0 -0.55710 -0.55710 UNCH N2B    12
   19    [FITTIL,19,19,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    3.431200    2.018300    0.082900     1XA   0 -0.62000 -0.62000 FITT N1      1
   2     1 1    12 1     3 2     0 0     0 0     0 0    2.925200    1.170800   -0.837900     1XA   0  0.52100  0.52100 FITT C1      2
  31     2 2    11 1     4 1     0 0     0 0     0 0    2.039000    0.203000   -0.603400     1XA   0 -0.15600 -0.15600 FITT N2      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    1.623600    0.071300    0.701300     1XA   0  0.53420  0.53420 FITT C2      4
   2     4 2     7 1     6 1     0 0     0 0     0 0    2.124900    0.921500    1.669900     1XA   0 -0.15160 -0.15160 FITT C3      5
   2     1 2     5 1    10 1     0 0     0 0     0 0    3.040000    1.912600    1.366900     1XA   0  0.41000  0.41000 FITT C4      6
  25     5 1    13 1     8 1     0 0     0 0     0 0    1.526700    0.496100    2.829600     1XA   0  0.03320  0.03320 FITT N3      7
   2     7 1    16 1     9 2     0 0     0 0     0 0    0.702300   -0.551500    2.510100     1XA   0  0.03650  0.03650 FITT C5      8
  25     4 1     8 2     0 0     0 0     0 0     0 0    0.740100   -0.828300    1.223600     1XA   0 -0.56530 -0.56530 FITT N4      9
  25     6 1    15 1    14 1     0 0     0 0     0 0    3.577300    2.774700    2.288900     1XA   0 -0.90000 -0.90000 FITT N5     10
   3     3 1    19 1    18 1    17 1     0 0     0 0    1.534800   -0.680000   -1.641500     1XA   0  0.48800  0.48800 FITT C6     11
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.281800    1.302500   -1.856100     1XA   0  0.15000  0.15000 FITT H1     12
  43     7 1     0 0     0 0     0 0     0 0     0 0    1.677500    0.872300    3.757800     1XA   0  0.27000  0.27000 FITT H2     13
  43    10 1     0 0     0 0     0 0     0 0     0 0    4.107300    3.538100    1.877800     1XA   0  0.40000  0.40000 FITT H3     14
  43    10 1     0 0     0 0     0 0     0 0     0 0    3.070300    3.002500    3.131800     1XA   0  0.40000  0.40000 FITT H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.108800   -1.068100    3.256800     1XA   0  0.15000  0.15000 FITT H5     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.958900   -0.399500   -2.608500     1XA   0  0.00000  0.00000 FITT H6     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.827900   -1.701900   -1.388000     1XA   0  0.00000  0.00000 FITT H7     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.446600   -0.582100   -1.671500     1XA   0  0.00000  0.00000 FITT H8     19
   32    [FIVNUT,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    15 2     0 0     0 0     0 0     0 0     0 0    1.934800    3.611900    3.053300     1XA   0 -0.38000 -0.38000 UNCH S1      1
  15     8 2     0 0     0 0     0 0     0 0     0 0    5.824700    0.764100    2.766300     1XA   0 -0.57000 -0.57000 UNCH O1      2
  25     6 1    10 1    11 1     0 0     0 0     0 0    5.340500    2.863100   -0.653300     1XA   0 -0.56910 -0.56910 UNCH N1      3
  25    15 1    18 1    19 1     0 0     0 0     0 0    2.948100    1.226900    3.464400     1XA   0 -0.80000 -0.80000 UNCH N2      4
  24    16 3     0 0     0 0     0 0     0 0     0 0    4.175500    4.679000    6.187100     1XA   0 -0.55710 -0.55710 UNCH N3      5
   2     3 1     7 2    20 1     0 0     0 0     0 0    5.294200    3.494900    0.579700     1XA   0 -0.05000 -0.05000 UNCH C1      6
   2     6 2     8 1    12 1     0 0     0 0     0 0    5.484100    2.892000    1.765600     1XA   0 -0.12380 -0.12380 UNCH C2      7
   2     2 2     7 1     9 1     0 0     0 0     0 0    5.747400    1.418200    1.728400     1XA   0  0.54120  0.54120 UNCH C3      8
   2     8 1    10 2    17 1     0 0     0 0     0 0    5.881100    0.757800    0.396800     1XA   0 -0.12380 -0.12380 UNCH C4      9
   2     3 1     9 2    21 1     0 0     0 0     0 0    5.670600    1.517900   -0.687400     1XA   0 -0.05000 -0.05000 UNCH C5     10
   3     3 1    22 1    23 1    24 1     0 0     0 0    5.171500    3.626900   -1.893000     1XA   0  0.36910  0.36910 UNCH C6     11
   3     7 1    13 1    14 1    25 1     0 0     0 0    5.433500    3.630400    3.091600     1XA   0  0.13820  0.13820 UNCH C7     12
   3    12 1    15 1    16 1    26 1     0 0     0 0    4.485000    3.016700    4.160900     1XA   0  0.26100  0.26100 UNCH C8     13
   3    12 1    27 1    28 1    29 1     0 0     0 0    6.866800    3.773900    3.634000     1XA   0  0.00000  0.00000 UNCH C9     14
   2     1 2     4 1    13 1     0 0     0 0     0 0    3.139400    2.578600    3.580900     1XA   0  0.37900  0.37900 UNCH C10    15
   1     5 3    13 1     0 0     0 0     0 0     0 0    4.288000    3.948100    5.291900     1XA   0  0.35710  0.35710 UNCH C11    16
   3     9 1    30 1    31 1    32 1     0 0     0 0    6.224400   -0.693000    0.366700     1XA   0  0.13820  0.13820 UNCH C12    17
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.108200    0.887600    3.008400     1XA   0  0.37000  0.37000 UNCH H1     18
  43     4 1     0 0     0 0     0 0     0 0     0 0    3.726600    0.572400    3.538000     1XA   0  0.37000  0.37000 UNCH H2     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.089000    4.561600    0.521300     1XA   0  0.15000  0.15000 UNCH H3     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.746400    1.099100   -1.687800     1XA   0  0.15000  0.15000 UNCH H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.470200    4.457300   -1.753700     1XA   0  0.00000  0.00000 UNCH H5     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.773200    2.996700   -2.696000     1XA   0  0.00000  0.00000 UNCH H6     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.134900    4.034900   -2.216200     1XA   0  0.00000  0.00000 UNCH H7     24
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.082900    4.653500    2.887000     1XA   0  0.00000  0.00000 UNCH H8     25
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.966000    2.126500    4.587700     1XA   0  0.00000  0.00000 UNCH H9     26
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.282700    2.807600    3.939600     1XA   0  0.00000  0.00000 UNCH H10    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.897000    4.440000    4.502500     1XA   0  0.00000  0.00000 UNCH H11    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.533300    4.201500    2.876100     1XA   0  0.00000  0.00000 UNCH H12    29
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.301300   -1.070300   -0.658500     1XA   0  0.00000  0.00000 UNCH H13    30
  41    17 1     0 0     0 0     0 0     0 0     0 0    7.186100   -0.869800    0.859100     1XA   0  0.00000  0.00000 UNCH H14    31
  41    17 1     0 0     0 0     0 0     0 0     0 0    5.456600   -1.280400    0.880600     1XA   0  0.00000  0.00000 UNCH H15    32
   32    [FIVRAD,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     8 1     3 1     0 0     0 0     0 0     0 0   -0.977300   11.496000    4.092300     1XA   0  0.18070  0.18070 FIVR S1      1
  15    13 2     0 0     0 0     0 0     0 0     0 0    1.554500    7.626700    0.616400     1XA   0 -0.57000 -0.57000 FIVR O1      2
  25     1 1     6 2     0 0     0 0     0 0     0 0    0.033100   10.484600    3.273200     1XA   0 -0.50950 -0.50950 FIVR N1      3
  25    18 1    13 1     6 1     0 0     0 0     0 0   -0.079400    8.813800    1.573400     1XA   0 -0.49300 -0.49300 FIVR N2      4
  25    19 1    14 1    13 1     0 0     0 0     0 0    2.094400    8.952500    2.391200     1XA   0 -0.73010 -0.73010 FIVR N3      5
   2     3 2     4 1     7 1     0 0     0 0     0 0   -0.668800    9.752400    2.408200     1XA   0  0.35180  0.35180 FIVR C1      6
   2     6 1    12 1     8 2     0 0     0 0     0 0   -2.098400   10.014600    2.379500     1XA   0  0.00000  0.00000 FIVR C2      7
   2     1 1     7 2     9 1     0 0     0 0     0 0   -2.421800   11.006500    3.309100     1XA   0  0.04000  0.04000 FIVR C3      8
   2     8 1    20 1    10 2     0 0     0 0     0 0   -3.736500   11.463500    3.501600     1XA   0 -0.15000 -0.15000 FIVR C4      9
   2     9 2    21 1    11 1     0 0     0 0     0 0   -4.754600   10.899800    2.730100     1XA   0 -0.15000 -0.15000 FIVR C5     10
   2    10 1    22 1    12 2     0 0     0 0     0 0   -4.471000    9.911200    1.796500     1XA   0 -0.15000 -0.15000 FIVR C6     11
   2     7 1    11 2    23 1     0 0     0 0     0 0   -3.157700    9.462900    1.613000     1XA   0 -0.15000 -0.15000 FIVR C7     12
   2     2 2     4 1     5 1     0 0     0 0     0 0    1.224100    8.432500    1.484800     1XA   0  0.69000  0.69000 FIVR C8     13
   3     5 1    25 1    24 1    15 1     0 0     0 0    3.521300    8.752000    2.282100     1XA   0  0.30010  0.30010 FIVR C9     14
   3    14 1    27 1    26 1    16 1     0 0     0 0    4.229300    9.109900    3.584100     1XA   0  0.00000  0.00000 FIVR C10    15
   3    15 1    29 1    28 1    17 1     0 0     0 0    5.738700    8.904200    3.471700     1XA   0  0.00000  0.00000 FIVR C11    16
   3    16 1    32 1    31 1    30 1     0 0     0 0    6.447700    9.261000    4.768500     1XA   0  0.00000  0.00000 FIVR C12    17
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.674100    8.346600    0.906800     1XA   0  0.37000  0.37000 FIVR H1     18
  43     5 1     0 0     0 0     0 0     0 0     0 0    1.753700    9.776200    2.880600     1XA   0  0.37000  0.37000 FIVR H2     19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -3.958500   12.236100    4.232100     1XA   0  0.15000  0.15000 FIVR H3     20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.779900   11.239000    2.863400     1XA   0  0.15000  0.15000 FIVR H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.275000    9.480400    1.203200     1XA   0  0.15000  0.15000 FIVR H5     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.963200    8.686700    0.877600     1XA   0  0.15000  0.15000 FIVR H6     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.878700    9.381800    1.459600     1XA   0  0.00000  0.00000 FIVR H7     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.713700    7.707700    2.010900     1XA   0  0.00000  0.00000 FIVR H8     25
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.015500   10.154200    3.844900     1XA   0  0.00000  0.00000 FIVR H9     26
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.829700    8.495000    4.400300     1XA   0  0.00000  0.00000 FIVR H10    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.954500    7.859400    3.219700     1XA   0  0.00000  0.00000 FIVR H11    28
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.139500    9.523200    2.660600     1XA   0  0.00000  0.00000 FIVR H12    29
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.278500   10.309800    5.032400     1XA   0  0.00000  0.00000 FIVR H13    30
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.092200    8.636800    5.594500     1XA   0  0.00000  0.00000 FIVR H14    31
  41    17 1     0 0     0 0     0 0     0 0     0 0    7.526400    9.106300    4.665700     1XA   0  0.00000  0.00000 FIVR H15    32
   26    [FIXPIL,26,26,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    5.048400    1.204900    0.508300     1XA   0  0.38700  0.38700 FIXP C1      1
   2     1 2     3 1    17 1     0 0     0 0     0 0    4.183800    0.525200    1.366100     1XA   0 -0.15000 -0.15000 FIXP C2      2
   2     2 1     4 2    18 1     0 0     0 0     0 0    2.845500    0.919800    1.448900     1XA   0 -0.15000 -0.15000 FIXP C3      3
   2     3 2     5 1    10 1     0 0     0 0     0 0    2.369700    1.992400    0.682800     1XA   0 -0.14350 -0.14350 FIXP C4      4
   2     4 1     6 2    19 1     0 0     0 0     0 0    3.256600    2.690400   -0.146500     1XA   0 -0.15000 -0.15000 FIXP C5      5
   2     1 1     5 2    20 1     0 0     0 0     0 0    4.595200    2.301800   -0.234100     1XA   0 -0.15000 -0.15000 FIXP C6      6
   2     8 2     9 1    12 1     0 0     0 0     0 0    7.088200   -0.371300    0.540200     1XA   0  0.24700  0.24700 FIXP C7      7
   2     7 2    14 1    15 1     0 0     0 0     0 0    8.448400   -0.073000    0.621700     1XA   0 -0.08400 -0.08400 FIXP C8      8
   2     7 1    11 1    16 2     0 0     0 0     0 0    6.447300   -1.666500    0.468300     1XA   0  0.59500  0.59500 FIXP C9      9
   3     4 1    21 1    22 1    23 1     0 0     0 0    0.937400    2.429400    0.799400     1XA   0  0.14350  0.14350 FIXP C10    10
   3     9 1    24 1    25 1    26 1     0 0     0 0    7.228400   -2.910500    0.812800     1XA   0  0.06100  0.06100 FIXP C11    11
  31     1 1     7 1    13 2     0 0     0 0     0 0    6.453000    0.843100    0.444100     1XA   0  0.24100  0.24100 FIXP N1     12
  25    12 2    14 1     0 0     0 0     0 0     0 0    7.259400    1.875400    0.390100     1XA   0 -0.08190 -0.08190 FIXP N2     13
  16     8 1    13 1     0 0     0 0     0 0     0 0    8.527700    1.316700    0.518900     1XA   0 -0.01910 -0.01910 FIXP O1     14
  18     8 1     0 0     0 0     0 0     0 0     0 0    9.481800   -0.696400    0.728300     1XA   0 -0.77600 -0.77600 FIXP O2     15
  15     9 2     0 0     0 0     0 0     0 0     0 0    5.272200   -1.770800    0.108100     1XA   0 -0.57000 -0.57000 FIXP O3     16
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.522500   -0.291800    1.995100     1XA   0  0.15000  0.15000 FIXP H1     17
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.173100    0.385400    2.119100     1XA   0  0.15000  0.15000 FIXP H2     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.906800    3.540500   -0.730700     1XA   0  0.15000  0.15000 FIXP H3     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.260700    2.852200   -0.894300     1XA   0  0.15000  0.15000 FIXP H4     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.286300    1.577200    1.020500     1XA   0  0.00000  0.00000 FIXP H5     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.836600    3.169600    1.599100     1XA   0  0.00000  0.00000 FIXP H6     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.586600    2.871200   -0.139200     1XA   0  0.00000  0.00000 FIXP H7     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.698800   -2.806500    1.794100     1XA   0  0.00000  0.00000 FIXP H8     24
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.976200   -3.112300    0.041800     1XA   0  0.00000  0.00000 FIXP H9     25
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.544800   -3.764100    0.859900     1XA   0  0.00000  0.00000 FIXP H10    26
   26    [FIYBIY,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    14 1     6 1     5 2     2 2     0 0     0 0    0.873600    2.958800    0.749100     1XA   0  1.14330  1.14330 FIYB S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.072600    1.658400    0.141400     1XA   0 -0.65000 -0.65000 FIYB O1      2
  15    12 2     0 0     0 0     0 0     0 0     0 0   -0.756100    4.857200   -1.703400     1XA   0 -0.57000 -0.57000 FIYB O2      3
  16    13 1    12 1     0 0     0 0     0 0     0 0    1.185700    5.469900   -0.740700     1XA   0 -0.43000 -0.43000 FIYB O3      4
  25     1 2    12 1     0 0     0 0     0 0     0 0   -0.217400    3.960700    0.354900     1XA   0 -1.01950 -1.01950 FIYB N1      5
   2     1 1    11 1     7 2     0 0     0 0     0 0    0.746800    2.693300    2.508400     1XA   0 -0.00900 -0.00900 FIYB C1      6
   2     6 2    16 1     8 1     0 0     0 0     0 0    1.331300    1.550900    3.064400     1XA   0 -0.15000 -0.15000 FIYB C2      7
   2     7 1    17 1     9 2     0 0     0 0     0 0    1.250800    1.337000    4.440500     1XA   0 -0.15000 -0.15000 FIYB C3      8
   2     8 2    18 1    10 1     0 0     0 0     0 0    0.584300    2.255600    5.252500     1XA   0 -0.15000 -0.15000 FIYB C4      9
   2     9 1    19 1    11 2     0 0     0 0     0 0   -0.010300    3.387000    4.691700     1XA   0 -0.15000 -0.15000 FIYB C5     10
   2     6 1    10 2    20 1     0 0     0 0     0 0    0.065700    3.608800    3.316300     1XA   0 -0.15000 -0.15000 FIYB C6     11
   2     3 2     4 1     5 1     0 0     0 0     0 0    0.013000    4.759300   -0.759900     1XA   0  1.15000  1.15000 FIYB C7     12
   3     4 1    21 1    15 1    14 1     0 0     0 0    2.052200    5.319100    0.403800     1XA   0  0.28000  0.28000 FIYB C8     13
   3     1 1    13 1    23 1    22 1     0 0     0 0    2.406200    3.853100    0.590300     1XA   0  0.10520  0.10520 FIYB C9     14
   3    13 1    26 1    25 1    24 1     0 0     0 0    3.301900    6.148800    0.141600     1XA   0  0.00000  0.00000 FIYB C10    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.839300    0.820700    2.438000     1XA   0  0.15000  0.15000 FIYB H1     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.698200    0.448600    4.879900     1XA   0  0.15000  0.15000 FIYB H2     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.515700    2.082100    6.324000     1XA   0  0.15000  0.15000 FIYB H3     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.544100    4.090200    5.326800     1XA   0  0.15000  0.15000 FIYB H4     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.419900    4.483900    2.891800     1XA   0  0.15000  0.15000 FIYB H5     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.543100    5.731100    1.284600     1XA   0  0.00000  0.00000 FIYB H6     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.036400    3.675500    1.465000     1XA   0  0.00000  0.00000 FIYB H7     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.906000    3.453400   -0.299100     1XA   0  0.00000  0.00000 FIYB H8     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.035300    7.199700   -0.014800     1XA   0  0.00000  0.00000 FIYB H9     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.002800    6.087400    0.979500     1XA   0  0.00000  0.00000 FIYB H10    25
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.811500    5.815900   -0.769500     1XA   0  0.00000  0.00000 FIYB H11    26
   27    [FIZGEA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    10 2     5 1     2 1     0 0     0 0     0 0    6.676400    3.164800    2.982600     1XA   0  0.02300  0.02300 FIZG S1      1
   2     1 1     6 1     3 2     0 0     0 0     0 0    7.322300    4.150600    1.643900     1XA   0  0.19600  0.19600 FIZG C1      2
   2     2 2     7 1     4 1     0 0     0 0     0 0    7.490700    5.429400    1.999600     1XA   0  0.14000  0.14000 FIZG C2      3
   2     3 1     8 1     5 2     0 0     0 0     0 0    7.076100    5.703100    3.364500     1XA   0  0.14000  0.14000 FIZG C3      4
   2     1 1     4 2     9 1     0 0     0 0     0 0    6.599300    4.625300    3.999200     1XA   0  0.19600  0.19600 FIZG C4      5
  57     2 1     0 0     0 0     0 0     0 0     0 0    7.638600    3.393000    0.160700     1XA   0 -0.14000 -0.14000 FIZG CL1     6
  57     3 1     0 0     0 0     0 0     0 0     0 0    8.110700    6.641800    0.960900     1XA   0 -0.14000 -0.14000 FIZG CL2     7
  57     4 1     0 0     0 0     0 0     0 0     0 0    7.202400    7.257600    4.072500     1XA   0 -0.14000 -0.14000 FIZG CL3     8
  57     5 1     0 0     0 0     0 0     0 0     0 0    6.064600    4.473800    5.600800     1XA   0 -0.14000 -0.14000 FIZG CL4     9
  25     1 2    11 1     0 0     0 0     0 0     0 0    5.247900    2.541200    2.606500     1XA   0 -0.27300 -0.27300 FIZG N1     10
  49    10 1    14 1    13 2    12 2     0 0     0 0    3.939300    3.618200    2.363500     1XA   0  1.44700  1.44700 FIZG S2     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    3.369400    3.972900    3.647700     1XA   0 -0.65000 -0.65000 FIZG O1     12
  15    11 2     0 0     0 0     0 0     0 0     0 0    4.323300    4.648500    1.417100     1XA   0 -0.65000 -0.65000 FIZG O2     13
   2    11 1    19 1    15 2     0 0     0 0     0 0    2.793100    2.537900    1.541800     1XA   0 -0.00900 -0.00900 FIZG C5     14
   2    14 2    21 1    16 1     0 0     0 0     0 0    1.823600    1.860800    2.285400     1XA   0 -0.15000 -0.15000 FIZG C6     15
   2    15 1    22 1    17 2     0 0     0 0     0 0    0.914500    1.028300    1.630600     1XA   0 -0.15000 -0.15000 FIZG C7     16
   2    16 2    20 1    18 1     0 0     0 0     0 0    0.971000    0.868500    0.239000     1XA   0 -0.14350 -0.14350 FIZG C8     17
   2    17 1    23 1    19 2     0 0     0 0     0 0    1.932100    1.576300   -0.495900     1XA   0 -0.15000 -0.15000 FIZG C9     18
   2    14 1    18 2    24 1     0 0     0 0     0 0    2.844700    2.410800    0.151100     1XA   0 -0.15000 -0.15000 FIZG C10    19
   3    17 1    27 1    26 1    25 1     0 0     0 0   -0.031400    0.000300   -0.464400     1XA   0  0.14350  0.14350 FIZG C11    20
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.763800    1.976300    3.365500     1XA   0  0.15000  0.15000 FIZG H1     21
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.156900    0.506100    2.212000     1XA   0  0.15000  0.15000 FIZG H2     22
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.971200    1.483300   -1.579700     1XA   0  0.15000  0.15000 FIZG H3     23
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.581900    2.956200   -0.434300     1XA   0  0.15000  0.15000 FIZG H4     24
  41    20 1     0 0     0 0     0 0     0 0     0 0    0.397500   -0.432700   -1.374200     1XA   0  0.00000  0.00000 FIZG H5     25
  41    20 1     0 0     0 0     0 0     0 0     0 0   -0.912900    0.590100   -0.734000     1XA   0  0.00000  0.00000 FIZG H6     26
  41    20 1     0 0     0 0     0 0     0 0     0 0   -0.343700   -0.832100    0.175100     1XA   0  0.00000  0.00000 FIZG H7     27
   21    [FIZGOK,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1    10 2    16 2     0 0     0 0    1.795700    1.312800    7.948600     1XA   0  1.27350  1.27350 FIZG S1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0    1.486000    0.896600    6.277800     1XA   0  0.12300  0.12300 FIZG C1      2
   2     2 2     4 1     7 1     0 0     0 0     0 0    0.212700    1.130800    5.956500     1XA   0  0.14000  0.14000 FIZG C2      3
   2     3 1     5 2     8 1     0 0     0 0     0 0   -0.562900    1.681000    7.049200     1XA   0  0.14000  0.14000 FIZG C3      4
   2     1 1     4 2     9 1     0 0     0 0     0 0    0.144700    1.848200    8.167600     1XA   0  0.12300  0.12300 FIZG C4      5
  57     2 1     0 0     0 0     0 0     0 0     0 0    2.772600    0.296400    5.360000     1XA   0 -0.14000 -0.14000 FIZG CL1     6
  57     3 1     0 0     0 0     0 0     0 0     0 0   -0.448900    0.841400    4.404400     1XA   0 -0.14000 -0.14000 FIZG CL2     7
  57     4 1     0 0     0 0     0 0     0 0     0 0   -2.216600    2.095500    6.894900     1XA   0 -0.14000 -0.14000 FIZG CL3     8
  57     5 1     0 0     0 0     0 0     0 0     0 0   -0.291900    2.470600    9.677600     1XA   0 -0.14000 -0.14000 FIZG CL4     9
  25     1 2    11 1     0 0     0 0     0 0     0 0    2.868300    2.406500    8.159100     1XA   0 -1.01950 -1.01950 FIZG N1     10
   2    10 1    12 2    13 1     0 0     0 0     0 0    2.802200    3.620800    7.500700     1XA   0  1.15000  1.15000 FIZG C5     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    1.911500    3.921000    6.717400     1XA   0 -0.57000 -0.57000 FIZG O1     12
  16    11 1    14 1     0 0     0 0     0 0     0 0    3.837500    4.432800    7.826700     1XA   0 -0.43000 -0.43000 FIZG O2     13
   3    13 1    15 1    17 1    18 1     0 0     0 0    3.824500    5.705900    7.176400     1XA   0  0.28000  0.28000 FIZG C6     14
   3    14 1    19 1    20 1    21 1     0 0     0 0    5.036500    6.489100    7.642200     1XA   0  0.00000  0.00000 FIZG C7     15
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.891500    0.043200    8.655800     1XA   0 -0.65000 -0.65000 FIZG O3     16
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.869600    5.568100    6.090200     1XA   0  0.00000  0.00000 FIZG H1     17
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.910300    6.248700    7.441700     1XA   0  0.00000  0.00000 FIZG H2     18
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.069600    7.474600    7.169500     1XA   0  0.00000  0.00000 FIZG H3     19
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.959100    5.950400    7.402200     1XA   0  0.00000  0.00000 FIZG H4     20
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.017100    6.618700    8.729400     1XA   0  0.00000  0.00000 FIZG H5     21
   16    [FIZJED,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     3 2     2 1     0 0     0 0     0 0     0 0   -0.377000   -1.280500    0.287000     1XA   0 -0.31000 -0.31000 FIZJ N1      1
  25     1 1     9 2     0 0     0 0     0 0     0 0    0.847100   -0.830700    0.678200     1XA   0 -0.31000 -0.31000 FIZJ N2      2
   2     1 2    10 1     4 1     0 0     0 0     0 0   -1.189600   -0.436400   -0.380400     1XA   0  0.70250  0.70250 FIZJ C1      3
  16     3 1     5 1     0 0     0 0     0 0     0 0   -2.440300   -0.836600   -0.801300     1XA   0 -0.36250 -0.36250 FIZJ O1      4
   3     4 1     8 1     7 1     6 1     0 0     0 0   -2.734300   -2.183300   -0.453300     1XA   0  0.28000  0.28000 FIZJ C2      5
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.036800   -2.879400   -0.932200     1XA   0  0.00000  0.00000 FIZJ H1      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.742500   -2.320700    0.633700     1XA   0  0.00000  0.00000 FIZJ H2      7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -3.738200   -2.412400   -0.824000     1XA   0  0.00000  0.00000 FIZJ H3      8
   2     2 2    12 1    11 1     0 0     0 0     0 0    1.189600    0.436400    0.380400     1XA   0  0.70250  0.70250 FIZJ C1D     9
  25     3 1    11 2     0 0     0 0     0 0     0 0   -0.847100    0.830700   -0.678200     1XA   0 -0.31000 -0.31000 FIZJ N2D    10
  25     9 1    10 2     0 0     0 0     0 0     0 0    0.377000    1.280500   -0.287000     1XA   0 -0.31000 -0.31000 FIZJ N1D    11
  16     9 1    13 1     0 0     0 0     0 0     0 0    2.440300    0.836600    0.801300     1XA   0 -0.36250 -0.36250 FIZJ O1D    12
   3    12 1    16 1    15 1    14 1     0 0     0 0    2.734300    2.183300    0.453300     1XA   0  0.28000  0.28000 FIZJ C2D    13
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.036800    2.879400    0.932200     1XA   0  0.00000  0.00000 FIZJ H1D    14
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.742500    2.320700   -0.633700     1XA   0  0.00000  0.00000 FIZJ H2D    15
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.738200    2.412400    0.824000     1XA   0  0.00000  0.00000 FIZJ H3D    16
   14    [FOBJUB01,14,14,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    3.969600    6.223100    4.424300     1XA   0 -0.90000 -0.90000 UNCH O1      1
  18     4 1     0 0     0 0     0 0     0 0     0 0    4.759500    4.210000    5.145800     1XA   0 -0.90000 -0.90000 UNCH O2      2
  32     5 1     8 1     9 1    10 1     0 0     0 0    4.591700    7.630700    6.386700     1XA   0 -0.74600 -0.74600 UNCH N1      3
   2     1 2     2 1     5 1     0 0     0 0     0 0    4.540900    5.444800    5.261800     1XA   0  0.94700  0.94700 UNCH C1      4
   3     3 1     4 1     6 1     7 1     0 0     0 0    4.957700    6.190200    6.484500     1XA   0  0.24900  0.24900 UNCH C2      5
   3     5 1     7 1    11 1    12 1     0 0     0 0    4.897300    5.555700    7.846800     1XA   0 -0.20000 -0.20000 UNCH C3      6
   3     5 1     6 1    13 1    14 1     0 0     0 0    6.229200    5.851100    7.212700     1XA   0 -0.20000 -0.20000 UNCH C4      7
  44     3 1     0 0     0 0     0 0     0 0     0 0    5.404700    8.241200    6.337600     1XA   0  0.45000  0.45000 UNCH H1      8
  44     3 1     0 0     0 0     0 0     0 0     0 0    4.134400    7.647200    5.433800     1XA   0  0.45000  0.45000 UNCH H2      9
  44     3 1     0 0     0 0     0 0     0 0     0 0    3.881400    7.903400    7.062800     1XA   0  0.45000  0.45000 UNCH H3     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.600200    6.145200    8.703700     1XA   0  0.10000  0.10000 UNCH H4     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.592000    4.513800    7.902300     1XA   0  0.10000  0.10000 UNCH H5     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.832400    6.640200    7.641100     1XA   0  0.10000  0.10000 UNCH H6     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.806100    5.004800    6.848300     1XA   0  0.10000  0.10000 UNCH H7     14
   27    [FODTUN,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1    14 1    15 1    16 1     0 0     0 0    1.144400    4.410200    8.841700     1XA   0  0.06100  0.06100 UNCH C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    2.071900    4.651700    7.677200     1XA   0  0.56900  0.56900 UNCH C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    2.680800    3.720300    7.155700     1XA   0 -0.57000 -0.57000 UNCH O1      3
  25     2 1     5 1     9 1     0 0     0 0     0 0    2.160800    5.954200    7.242100     1XA   0 -0.58510 -0.58510 UNCH N1      4
   3     4 1     6 1     7 1    10 1     0 0     0 0    2.961500    6.466300    6.068500     1XA   0  0.27800  0.27800 UNCH C3      5
   3     5 1     8 1    17 1    18 1     0 0     0 0    1.859800    6.851500    5.007300     1XA   0  0.00000  0.00000 UNCH C4      6
   3     5 1     8 1    19 1    20 1     0 0     0 0    2.977700    8.042900    6.309600     1XA   0  0.00000  0.00000 UNCH C5      7
   3     6 1     7 1     9 1    21 1     0 0     0 0    1.443200    7.812100    6.180900     1XA   0  0.00000  0.00000 UNCH C6      8
   3     4 1     8 1    22 1    23 1     0 0     0 0    1.066800    6.923400    7.370900     1XA   0  0.30010  0.30010 UNCH C7      9
   2     5 1    11 2    12 1     0 0     0 0     0 0    4.313900    5.837200    5.609100     1XA   0  0.57700  0.57700 UNCH C8     10
  15    10 2     0 0     0 0     0 0     0 0     0 0    5.372500    6.471500    5.541400     1XA   0 -0.57000 -0.57000 UNCH O2     11
  25    10 1    13 1    24 1     0 0     0 0     0 0    4.253300    4.509600    5.231200     1XA   0 -0.73010 -0.73010 UNCH N2     12
   3    12 1    25 1    26 1    27 1     0 0     0 0    5.457800    3.779600    4.931800     1XA   0  0.30010  0.30010 UNCH C9     13
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.462600    3.508100    9.372900     1XA   0  0.00000  0.00000 UNCH H1     14
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.124100    4.270100    8.476000     1XA   0  0.00000  0.00000 UNCH H2     15
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.177900    5.242600    9.549600     1XA   0  0.00000  0.00000 UNCH H3     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.138400    6.070200    4.748900     1XA   0  0.00000  0.00000 UNCH H4     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.212300    7.329100    4.086000     1XA   0  0.00000  0.00000 UNCH H5     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.444400    8.654400    5.528500     1XA   0  0.00000  0.00000 UNCH H6     19
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.337400    8.383000    7.285900     1XA   0  0.00000  0.00000 UNCH H7     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.811000    8.668400    5.949000     1XA   0  0.00000  0.00000 UNCH H8     21
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.094400    6.439700    7.244500     1XA   0  0.00000  0.00000 UNCH H9     22
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.135800    7.439400    8.332300     1XA   0  0.00000  0.00000 UNCH H10    23
  43    12 1     0 0     0 0     0 0     0 0     0 0    3.498900    3.980900    5.672500     1XA   0  0.37000  0.37000 UNCH H11    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.181300    2.811200    4.508900     1XA   0  0.00000  0.00000 UNCH H12    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.023500    3.634200    5.856100     1XA   0  0.00000  0.00000 UNCH H13    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.066900    4.339000    4.216600     1XA   0  0.00000  0.00000 UNCH H14    27
   27    [FOGBIM,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     6 1     5 1     4 1     2 1     0 0     0 0    7.646600    1.656700   -1.639200     1XA   0  0.53890  0.53890 FOGB SI1     1
  16     1 1    11 1     0 0     0 0     0 0     0 0    8.980200    0.981400   -2.431800     1XA   0 -0.44740 -0.44740 FOGB O1      2
  31    11 2     7 1     6 1     0 0     0 0     0 0    8.944000   -0.447300   -0.687500     1XA   0 -0.09220 -0.09220 FOGB N1      3
   3     1 1    14 1    13 1    12 1     0 0     0 0    7.960800    3.370700   -1.026900     1XA   0 -0.08050 -0.08050 FOGB C1      4
   3     1 1    17 1    16 1    15 1     0 0     0 0    6.076000    1.489700   -2.596800     1XA   0 -0.08050 -0.08050 FOGB C2      5
   3     1 1     3 1    19 1    18 1     0 0     0 0    7.760300    0.376400   -0.242700     1XA   0  0.26560  0.26560 FOGB C3      6
   3     3 1    21 1    20 1     8 1     0 0     0 0    9.358300   -1.618400    0.127400     1XA   0  0.34610  0.34610 FOGB C4      7
   3     7 1    23 1    22 1     9 1     0 0     0 0   10.769800   -2.058700   -0.237900     1XA   0  0.00000  0.00000 FOGB C5      8
   3     8 1    25 1    24 1    10 1     0 0     0 0   10.940300   -2.134400   -1.751300     1XA   0  0.00000  0.00000 FOGB C6      9
   3     9 1    27 1    26 1    11 1     0 0     0 0   10.697800   -0.762800   -2.369300     1XA   0  0.06100  0.06100 FOGB C7     10
   2     2 1     3 2    10 1     0 0     0 0     0 0    9.501900   -0.092500   -1.796900     1XA   0  0.48900  0.48900 FOGB C8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.047800    4.077000   -1.858200     1XA   0  0.00000  0.00000 FOGB H11    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.147500    3.715000   -0.380800     1XA   0  0.00000  0.00000 FOGB H12    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.888900    3.421000   -0.449200     1XA   0  0.00000  0.00000 FOGB H13    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.918800    0.456900   -2.922900     1XA   0  0.00000  0.00000 FOGB H21    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.089000    2.122000   -3.489700     1XA   0  0.00000  0.00000 FOGB H22    16
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.211800    1.783200   -1.993000     1XA   0  0.00000  0.00000 FOGB H23    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.002500    0.816700    0.727700     1XA   0  0.00000  0.00000 FOGB H31    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.891600   -0.284300   -0.188200     1XA   0  0.00000  0.00000 FOGB H32    19
  41     7 1     0 0     0 0     0 0     0 0     0 0    9.302900   -1.334600    1.183200     1XA   0  0.00000  0.00000 FOGB H41    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.630700   -2.413000   -0.068000     1XA   0  0.00000  0.00000 FOGB H42    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   10.979000   -3.034400    0.214600     1XA   0  0.00000  0.00000 FOGB H51    22
  41     8 1     0 0     0 0     0 0     0 0     0 0   11.500500   -1.351700    0.176000     1XA   0  0.00000  0.00000 FOGB H52    23
  41     9 1     0 0     0 0     0 0     0 0     0 0   10.230300   -2.861200   -2.165300     1XA   0  0.00000  0.00000 FOGB H61    24
  41     9 1     0 0     0 0     0 0     0 0     0 0   11.947000   -2.484400   -2.004200     1XA   0  0.00000  0.00000 FOGB H62    25
  41    10 1     0 0     0 0     0 0     0 0     0 0   10.575900   -0.857200   -3.453500     1XA   0  0.00000  0.00000 FOGB H71    26
  41    10 1     0 0     0 0     0 0     0 0     0 0   11.561600   -0.112600   -2.186200     1XA   0  0.00000  0.00000 FOGB H72    27
   35    [FOGVIG01,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     3 1    21 1    22 1     0 0     0 0     0 0    5.408800    1.415800   -1.600600     1XA   0 -0.85000 -0.85000 UNCH N1      1
  25     3 1    23 1    24 1     0 0     0 0     0 0    5.335800    0.223000    0.258600     1XA   0 -0.85000 -0.85000 UNCH N2      2
   2     1 1     2 1     4 2     0 0     0 0     0 0    5.152200    1.459400   -0.269700     1XA   0  0.55000  0.55000 UNCH C1      3
  25     3 2     5 1     0 0     0 0     0 0     0 0    4.811800    2.568600    0.291400     1XA   0 -0.57600 -0.57600 UNCH N3      4
   2     4 1     6 2     9 1     0 0     0 0     0 0    4.543300    2.568700    1.622700     1XA   0  0.50410  0.50410 UNCH C2      5
  25     5 2     7 1     0 0     0 0     0 0     0 0    4.462700    1.537000    2.444700     1XA   0 -0.56530 -0.56530 UNCH N4      6
   2     6 1     8 2    10 1     0 0     0 0     0 0    4.137600    1.941200    3.733300     1XA   0  0.04620  0.04620 UNCH C3      7
   2     7 2     9 1    25 1     0 0     0 0     0 0    3.990900    3.306300    3.880600     1XA   0 -0.11000 -0.11000 UNCH C4      8
  49     5 1     8 1     0 0     0 0     0 0     0 0    4.237500    4.092600    2.382900     1XA   0 -0.08000 -0.08000 UNCH S1      9
   3     7 1    11 1    26 1    27 1     0 0     0 0    4.002500    0.915400    4.812100     1XA   0  0.41100  0.41100 UNCH C5     10
  49    10 1    12 1     0 0     0 0     0 0     0 0    2.710000   -0.331400    4.465400     1XA   0 -0.46000 -0.46000 UNCH S2     11
   3    11 1    13 1    28 1    29 1     0 0     0 0    1.213700    0.720800    4.480100     1XA   0  0.23000  0.23000 UNCH C6     12
   3    12 1    14 1    30 1    31 1     0 0     0 0    0.445200    0.623600    5.794000     1XA   0  0.06100  0.06100 UNCH C7     13
   2    13 1    15 2    20 1     0 0     0 0     0 0    1.203000    1.241800    6.963800     1XA   0  0.43900  0.43900 UNCH C8     14
  25    14 2    16 1     0 0     0 0     0 0     0 0    1.393800    2.515000    6.897400     1XA   0 -0.63800 -0.63800 UNCH N5     15
  49    15 1    17 2    18 2    19 1     0 0     0 0    2.193500    3.356100    8.003500     1XA   0  1.62600  1.62600 UNCH S3     16
  15    16 2     0 0     0 0     0 0     0 0     0 0    2.861100    4.454300    7.341800     1XA   0 -0.65000 -0.65000 UNCH O1     17
  15    16 2     0 0     0 0     0 0     0 0     0 0    2.944500    2.485100    8.883900     1XA   0 -0.65000 -0.65000 UNCH O2     18
  25    16 1    32 1    33 1     0 0     0 0     0 0    1.061800    4.097900    8.985200     1XA   0 -0.97800 -0.97800 UNCH N6     19
  25    14 1    34 1    35 1     0 0     0 0     0 0    1.599200    0.370600    7.945600     1XA   0 -0.85000 -0.85000 UNCH N7     20
  43     1 1     0 0     0 0     0 0     0 0     0 0    5.483900    2.353500   -1.981700     1XA   0  0.40000  0.40000 UNCH H1     21
  43     1 1     0 0     0 0     0 0     0 0     0 0    6.237500    0.870900   -1.807000     1XA   0  0.40000  0.40000 UNCH H2     22
  43     2 1     0 0     0 0     0 0     0 0     0 0    5.003000    0.191000    1.226800     1XA   0  0.40000  0.40000 UNCH H3     23
  43     2 1     0 0     0 0     0 0     0 0     0 0    4.874900   -0.496200   -0.285400     1XA   0  0.40000  0.40000 UNCH H4     24
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.750300    3.868400    4.772600     1XA   0  0.15000  0.15000 UNCH H5     25
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.808100    1.381100    5.782100     1XA   0  0.00000  0.00000 UNCH H6     26
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.953800    0.380000    4.904700     1XA   0  0.00000  0.00000 UNCH H7     27
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.568500    0.354900    3.674000     1XA   0  0.00000  0.00000 UNCH H8     28
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.458400    1.758400    4.239100     1XA   0  0.00000  0.00000 UNCH H9     29
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.500300    1.171500    5.693700     1XA   0  0.00000  0.00000 UNCH H10    30
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.182900   -0.417200    6.017900     1XA   0  0.00000  0.00000 UNCH H11    31
  43    19 1     0 0     0 0     0 0     0 0     0 0    1.383000    4.056600    9.951500     1XA   0  0.42000  0.42000 UNCH H12    32
  43    19 1     0 0     0 0     0 0     0 0     0 0    0.933000    5.056200    8.660700     1XA   0  0.42000  0.42000 UNCH H13    33
  43    20 1     0 0     0 0     0 0     0 0     0 0    2.312200    0.718800    8.591600     1XA   0  0.40000  0.40000 UNCH H14    34
  43    20 1     0 0     0 0     0 0     0 0     0 0    1.747700   -0.598700    7.680100     1XA   0  0.40000  0.40000 UNCH H15    35
   26    [FOHXEF,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     8 2     0 0     0 0     0 0     0 0     0 0    0.166500    4.860700    4.258600     1XA   0 -0.38000 -0.38000 FOHP S1      1
  49     6 1    12 1     0 0     0 0     0 0     0 0    5.141000    3.830700    5.582900     1XA   0 -0.37100 -0.37100 FOHP S2      2
  25     4 1    11 1    15 1     0 0     0 0     0 0    2.153100    0.492100    3.260600     1XA   0 -0.81910 -0.81910 FOHP N8      3
   2     3 1     5 2     9 1     0 0     0 0     0 0    2.460800    1.690400    3.834500     1XA   0  0.56000  0.56000 FOHP C81     4
  25     4 2     6 1     0 0     0 0     0 0     0 0    3.574500    2.027100    4.362100     1XA   0 -0.66100 -0.66100 FOHP N1      5
   2     2 1     5 1     7 2     0 0     0 0     0 0    3.630300    3.293100    4.868600     1XA   0  0.80200  0.80200 FOHP C2      6
  25     6 2     8 1     0 0     0 0     0 0     0 0    2.660300    4.141700    4.856200     1XA   0 -0.66100 -0.66100 FOHP N3      7
   2     1 2     7 1     9 1     0 0     0 0     0 0    1.462800    3.782400    4.304600     1XA   0  0.65100  0.65100 FOHP C4      8
  25     4 1     8 1    10 1     0 0     0 0     0 0    1.375200    2.514700    3.806000     1XA   0 -0.42010 -0.42010 FOHP N5      9
   3     9 1    11 1    16 1    17 1     0 0     0 0    0.255800    1.837500    3.164500     1XA   0  0.30010  0.30010 FOHP C6     10
   3     3 1    10 1    18 1    19 1     0 0     0 0    0.717100    0.375400    3.074500     1XA   0  0.36910  0.36910 FOHP C7     11
   3     2 1    13 1    20 1    21 1     0 0     0 0    5.673500    2.314400    6.426000     1XA   0  0.23000  0.23000 FOHP C9     12
   3    12 1    14 1    22 1    23 1     0 0     0 0    4.781400    1.988100    7.622200     1XA   0  0.00000  0.00000 FOHP C10    13
   3    13 1    24 1    25 1    26 1     0 0     0 0    5.270800    0.741300    8.344700     1XA   0  0.00000  0.00000 FOHP C11    14
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.698600   -0.312000    3.546100     1XA   0  0.40000  0.40000 FOHP H8     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.666500    1.948800    3.741900     1XA   0  0.00000  0.00000 FOHP H61    16
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.115100    2.275000    2.169900     1XA   0  0.00000  0.00000 FOHP H62    17
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.459700   -0.083500    2.116300     1XA   0  0.00000  0.00000 FOHP H71    18
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.285200   -0.217300    3.887900     1XA   0  0.00000  0.00000 FOHP H72    19
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.699500    2.482000    6.771800     1XA   0  0.00000  0.00000 FOHP H91    20
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.712000    1.478900    5.719600     1XA   0  0.00000  0.00000 FOHP H92    21
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.774400    2.825300    8.330700     1XA   0  0.00000  0.00000 FOHP H101   22
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.746500    1.820700    7.302900     1XA   0  0.00000  0.00000 FOHP H102   23
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.624500    0.520900    9.200100     1XA   0  0.00000  0.00000 FOHP H111   24
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.291400    0.877900    8.716500     1XA   0  0.00000  0.00000 FOHP H112   25
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.260400   -0.127200    7.678400     1XA   0  0.00000  0.00000 FOHP H113   26
   18    [FOHYAC,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     3 2     4 2     5 1     0 0     0 0    5.974600    1.524600    0.605200     1XA   0  1.49500  1.49500 UNCH S1      1
  57     1 1     0 0     0 0     0 0     0 0     0 0    7.813200    1.483400    1.495400     1XA   0 -0.18600 -0.18600 UNCH CL1     2
  15     1 2     0 0     0 0     0 0     0 0     0 0    5.008500    1.426200    1.679400     1XA   0 -0.65000 -0.65000 UNCH O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    6.004700    2.636300   -0.322300     1XA   0 -0.65000 -0.65000 UNCH O2      4
   2     1 1     6 2    10 1     0 0     0 0     0 0    5.988300    0.007500   -0.305100     1XA   0 -0.00900 -0.00900 UNCH C1      5
   2     5 2     7 1    12 1     0 0     0 0     0 0    5.500800   -1.159400    0.289200     1XA   0 -0.15000 -0.15000 UNCH C2      6
   2     6 1     8 2    13 1     0 0     0 0     0 0    5.497200   -2.350600   -0.438200     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 2     9 1    11 1     0 0     0 0     0 0    5.959100   -2.377100   -1.761300     1XA   0 -0.14350 -0.14350 UNCH C4      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    6.445500   -1.198700   -2.343700     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     5 1     9 2    15 1     0 0     0 0     0 0    6.452500   -0.003300   -1.623000     1XA   0 -0.15000 -0.15000 UNCH C6     10
   3     8 1    16 1    17 1    18 1     0 0     0 0    5.982600   -3.666800   -2.529300     1XA   0  0.14350  0.14350 UNCH C7     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.125000   -1.154100    1.310500     1XA   0  0.15000  0.15000 UNCH H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.126100   -3.260100    0.031000     1XA   0  0.15000  0.15000 UNCH H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.817200   -1.205900   -3.366900     1XA   0  0.15000  0.15000 UNCH H5     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.820300    0.905200   -2.095900     1XA   0  0.15000  0.15000 UNCH H6     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.165800   -4.324300   -2.213600     1XA   0  0.00000  0.00000 UNCH H7     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.856600   -3.485100   -3.601800     1XA   0  0.00000  0.00000 UNCH H8     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.934600   -4.181300   -2.366500     1XA   0  0.00000  0.00000 UNCH H9     18
   27    [FOJBEL,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     4 1     5 1     0 0     0 0     0 0    0.822500    3.038700   15.748100     1XA   0  0.11300  0.11300 FOJB S3      1
  16     4 1     7 1     0 0     0 0     0 0     0 0    1.074100    1.528200   17.976999     1XA   0 -0.56000 -0.56000 FOJB O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.673600    2.948100   15.826200     1XA   0 -0.50000 -0.50000 FOJB O11     3
   3     1 1     2 1    11 1    19 1     0 0     0 0    1.533300    2.754100   17.406200     1XA   0  0.47350  0.47350 FOJB C2      4
   3     1 1     6 1     8 1    20 1     0 0     0 0    1.451500    1.476100   15.029300     1XA   0  0.19350  0.19350 FOJB C4      5
   3     5 1     7 1    17 1    18 1     0 0     0 0    1.000100    0.287700   15.882100     1XA   0  0.00000  0.00000 FOJB C5      6
   3     2 1     6 1    23 1    24 1     0 0     0 0    1.550600    0.374100   17.298599     1XA   0  0.28000  0.28000 FOJB C6      7
   3     5 1     9 1    15 1    16 1     0 0     0 0    0.967200    1.315600   13.578300     1XA   0  0.00000  0.00000 FOJB C7      8
   3     8 1    10 1    21 1    22 1     0 0     0 0    1.603100    2.323300   12.614000     1XA   0  0.00000  0.00000 FOJB C8      9
   3     9 1    12 1    13 1    14 1     0 0     0 0    1.157800    2.074500   11.180700     1XA   0  0.00000  0.00000 FOJB C9     10
   3     4 1    25 1    26 1    27 1     0 0     0 0    1.127100    3.886200   18.336800     1XA   0  0.00000  0.00000 FOJB C10    11
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.622100    2.802500   10.508100     1XA   0  0.00000  0.00000 FOJB H101   12
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.071300    2.168700   11.085900     1XA   0  0.00000  0.00000 FOJB H102   13
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.446900    1.072500   10.847800     1XA   0  0.00000  0.00000 FOJB H103   14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.126000    1.398900   13.527400     1XA   0  0.00000  0.00000 FOJB H81    15
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.220400    0.305400   13.230900     1XA   0  0.00000  0.00000 FOJB H82    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.343800   -0.649100   15.427900     1XA   0  0.00000  0.00000 FOJB H61    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.096000    0.249500   15.921200     1XA   0  0.00000  0.00000 FOJB H62    18
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.625600    2.738700   17.315001     1XA   0  0.00000  0.00000 FOJB H31    19
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.546400    1.538900   15.038400     1XA   0  0.00000  0.00000 FOJB H71    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.332300    3.347500   12.891300     1XA   0  0.00000  0.00000 FOJB H91    21
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.695500    2.249500   12.667200     1XA   0  0.00000  0.00000 FOJB H92    22
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.647000    0.365700   17.304701     1XA   0  0.00000  0.00000 FOJB H51    23
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.217700   -0.499100   17.869400     1XA   0  0.00000  0.00000 FOJB H52    24
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.455700    4.859200   17.957399     1XA   0  0.00000  0.00000 FOJB H111   25
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.563400    3.735800   19.330299     1XA   0  0.00000  0.00000 FOJB H112   26
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.040200    3.918300   18.474600     1XA   0  0.00000  0.00000 FOJB H113   27
   26    [FOJPAV,26,26,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    1.726100    0.265300    5.288900     1XA   0 -0.33100 -0.33100 FOJL S1      1
   3     1 1     3 1    18 1    19 1     0 0     0 0    3.543400    0.268600    5.092200     1XA   0  0.29100  0.29100 FOJL C2      2
   2     2 1     4 2     5 1     0 0     0 0     0 0    3.835400    0.744900    3.678300     1XA   0  0.56900  0.56900 FOJL C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    4.973800    0.856600    3.242200     1XA   0 -0.57000 -0.57000 FOJL O3      4
  25     3 1     6 1    10 1     0 0     0 0     0 0    2.652100    1.016600    3.007900     1XA   0 -0.22900 -0.22900 FOJL N4      5
   2     5 1     7 2     8 1     0 0     0 0     0 0    2.506900    1.457500    1.703200     1XA   0  0.77100  0.77100 FOJL C5      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    3.347500    1.713900    0.860700     1XA   0 -0.57000 -0.57000 FOJL O5      7
  49     6 1     9 1     0 0     0 0     0 0     0 0    0.757100    1.614300    1.389400     1XA   0 -0.24200 -0.24200 FOJL S6      8
   2     8 1    10 2    11 1     0 0     0 0     0 0    0.369800    1.084500    3.007300     1XA   0  0.07260  0.07260 FOJL C7      9
   2     1 1     5 1     9 2     0 0     0 0     0 0    1.485400    0.822000    3.695000     1XA   0  0.21000  0.21000 FOJL C71    10
   2     9 1    12 2    16 1     0 0     0 0     0 0   -1.028900    0.988000    3.422200     1XA   0  0.02840  0.02840 FOJL C8     11
   2    11 2    13 1    20 1     0 0     0 0     0 0   -1.926300    0.159800    2.734400     1XA   0 -0.15000 -0.15000 FOJL C9     12
   2    12 1    14 2    21 1     0 0     0 0     0 0   -3.262400    0.067200    3.135700     1XA   0 -0.15000 -0.15000 FOJL C10    13
   2    13 2    15 1    17 1     0 0     0 0     0 0   -3.724200    0.793100    4.238200     1XA   0 -0.14350 -0.14350 FOJL C11    14
   2    14 1    16 2    22 1     0 0     0 0     0 0   -2.835900    1.633200    4.917200     1XA   0 -0.15000 -0.15000 FOJL C12    15
   2    11 1    15 2    23 1     0 0     0 0     0 0   -1.499800    1.726300    4.516000     1XA   0 -0.15000 -0.15000 FOJL C13    16
   3    14 1    24 1    25 1    26 1     0 0     0 0   -5.165500    0.719900    4.647500     1XA   0  0.14350  0.14350 FOJL C14    17
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.932800   -0.743400    5.226800     1XA   0  0.00000  0.00000 FOJL H21    18
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.992800    0.957000    5.812000     1XA   0  0.00000  0.00000 FOJL H11    19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.597100   -0.424600    1.877500     1XA   0  0.15000  0.15000 FOJL H9     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.940100   -0.577500    2.579900     1XA   0  0.15000  0.15000 FOJL H10    21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.178200    2.223200    5.764900     1XA   0  0.15000  0.15000 FOJL H12    22
  41    16 1     0 0     0 0     0 0     0 0     0 0   -0.835800    2.390100    5.065600     1XA   0  0.15000  0.15000 FOJL H13    23
  41    17 1     0 0     0 0     0 0     0 0     0 0   -5.274000    0.880000    5.725300     1XA   0  0.00000  0.00000 FOJL H141   24
  41    17 1     0 0     0 0     0 0     0 0     0 0   -5.585900   -0.265900    4.422100     1XA   0  0.00000  0.00000 FOJL H142   25
  41    17 1     0 0     0 0     0 0     0 0     0 0   -5.744400    1.481600    4.116200     1XA   0  0.00000  0.00000 FOJL H143   26
   30    [FONCOA,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    17 1    16 1    15 1     8 1     0 0     0 0    7.007300    1.512000    3.178000     1XA   0  0.00000  0.00000 FONC C1      1
   3    21 1    20 1     8 1     4 1     0 0     0 0    8.032800    3.776400    2.587100     1XA   0  0.00000  0.00000 FONC C2      2
   2    10 2     7 1     4 1     0 0     0 0     0 0    7.525200    5.934800    3.816400     1XA   0  0.56900  0.56900 FONC C3      3
   3     2 1     3 1    30 1    11 1     0 0     0 0    7.803100    4.419400    3.963500     1XA   0  0.36110  0.36110 FONC C4      4
  15     6 2     0 0     0 0     0 0     0 0     0 0    9.721700    4.318500    6.967100     1XA   0 -0.57000 -0.57000 FONC O1      5
   2     5 2    11 1     9 1     0 0     0 0     0 0    8.995300    4.809900    6.102800     1XA   0  0.57700  0.57700 FONC C5      6
  25     3 1    13 1     9 1     0 0     0 0     0 0    7.469200    6.577000    5.038200     1XA   0 -0.51000 -0.51000 FONC N1      7
   3     1 1     2 1    18 1    14 1     0 0     0 0    8.213700    2.244000    2.589400     1XA   0  0.00000  0.00000 FONC C6      8
   3     6 1     7 1    22 1    12 1     0 0     0 0    8.108800    6.088400    6.271500     1XA   0  0.27800  0.27800 FONC C7      9
  15     3 2     0 0     0 0     0 0     0 0     0 0    7.264600    6.494000    2.755900     1XA   0 -0.57000 -0.57000 FONC O2     10
  25     4 1     6 1    19 1     0 0     0 0     0 0    8.947400    4.215100    4.855800     1XA   0 -0.73010 -0.73010 FONC N2     11
   3     9 1    24 1    23 1    13 1     0 0     0 0    8.807400    7.459000    6.323300     1XA   0  0.00000  0.00000 FONC C8     12
   3     7 1    12 1    26 1    25 1     0 0     0 0    7.790500    7.971900    5.295000     1XA   0  0.22500  0.22500 FONC C9     13
   3     8 1    29 1    28 1    27 1     0 0     0 0    8.467800    1.754200    1.160500     1XA   0  0.00000  0.00000 FONC C10    14
  41     1 1     0 0     0 0     0 0     0 0     0 0    6.082300    1.792800    2.663200     1XA   0  0.00000  0.00000 FONC H1     15
  41     1 1     0 0     0 0     0 0     0 0     0 0    6.887800    1.733500    4.242800     1XA   0  0.00000  0.00000 FONC H2     16
  41     1 1     0 0     0 0     0 0     0 0     0 0    7.128500    0.427200    3.086500     1XA   0  0.00000  0.00000 FONC H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.096800    1.983400    3.184300     1XA   0  0.00000  0.00000 FONC H4     18
  43    11 1     0 0     0 0     0 0     0 0     0 0    9.418500    3.318700    4.849900     1XA   0  0.37000  0.37000 FONC H5     19
  41     2 1     0 0     0 0     0 0     0 0     0 0    7.188000    4.027400    1.931300     1XA   0  0.00000  0.00000 FONC H6     20
  41     2 1     0 0     0 0     0 0     0 0     0 0    8.919700    4.233600    2.126900     1XA   0  0.00000  0.00000 FONC H7     21
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.354700    5.955000    7.058000     1XA   0  0.00000  0.00000 FONC H8     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    8.778800    7.960900    7.294800     1XA   0  0.00000  0.00000 FONC H9     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.841500    7.454800    5.959400     1XA   0  0.00000  0.00000 FONC H10    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.219400    8.512000    4.447600     1XA   0  0.00000  0.00000 FONC H11    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.940700    8.522600    5.707900     1XA   0  0.00000  0.00000 FONC H12    26
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.614200    1.968600    0.508400     1XA   0  0.00000  0.00000 FONC H13    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    8.642600    0.673100    1.145000     1XA   0  0.00000  0.00000 FONC H14    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.351700    2.240000    0.734000     1XA   0  0.00000  0.00000 FONC H15    29
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.920700    3.988000    4.450500     1XA   0  0.00000  0.00000 FONC H16    30
   18    [FORGOI,18,18,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    1.869200    1.098200    2.302900     1XA   0 -0.08100 -0.08100 FORG I1      1
  15    10 2     0 0     0 0     0 0     0 0     0 0    1.279900    2.303500    9.259700     1XA   0 -0.57000 -0.57000 FORG O1      2
  16    10 1    11 1     0 0     0 0     0 0     0 0    2.143000    4.297200    8.518700     1XA   0 -0.43000 -0.43000 FORG O2      3
   2     5 2     9 1    10 1     0 0     0 0     0 0    1.746600    2.616600    6.936600     1XA   0  0.08620  0.08620 FORG C1      4
   2     4 2     6 1    12 1     0 0     0 0     0 0    1.310400    1.326700    6.601400     1XA   0 -0.15000 -0.15000 FORG C2      5
   2     5 1     7 2    13 1     0 0     0 0     0 0    1.345000    0.890300    5.273700     1XA   0 -0.15000 -0.15000 FORG C3      6
   2     1 1     6 2     8 1     0 0     0 0     0 0    1.816600    1.744300    4.277300     1XA   0  0.08100  0.08100 FORG C4      7
   2     7 1     9 2    14 1     0 0     0 0     0 0    2.253400    3.030000    4.597700     1XA   0 -0.15000 -0.15000 FORG C5      8
   2     4 1     8 2    15 1     0 0     0 0     0 0    2.218700    3.466400    5.926200     1XA   0 -0.15000 -0.15000 FORG C6      9
   2     2 2     3 1     4 1     0 0     0 0     0 0    1.687500    3.028700    8.366100     1XA   0  0.63380  0.63380 FORG C7     10
   3     3 1    16 1    17 1    18 1     0 0     0 0    2.116500    4.763800    9.868500     1XA   0  0.28000  0.28000 FORG C8     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.941000    0.654800    7.374600     1XA   0  0.15000  0.15000 FORG H2     12
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.002000   -0.113800    5.036200     1XA   0  0.15000  0.15000 FORG H3     13
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.622800    3.703100    3.827700     1XA   0  0.15000  0.15000 FORG H5     14
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.563200    4.471700    6.156900     1XA   0  0.15000  0.15000 FORG H6     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.090800    4.774300   10.250400     1XA   0  0.00000  0.00000 FORG H81    16
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.760400    4.144700   10.500900     1XA   0  0.00000  0.00000 FORG H82    17
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.500800    5.787500    9.880300     1XA   0  0.00000  0.00000 FORG H83    18
   16    [FORHEZ,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1    11 1    12 1    13 1     0 0     0 0    9.850800   -1.091500   -0.490800     1XA   0  0.13820  0.13820 UNCH C1      1
   2     1 1     3 2    10 1     0 0     0 0     0 0   10.073500    0.224100   -1.204300     1XA   0 -0.03720 -0.03720 UNCH C2      2
   2     2 2     4 1     7 1     0 0     0 0     0 0   11.245900    0.506200   -1.814900     1XA   0  0.06620  0.06620 UNCH C3      3
   3     3 1    14 1    15 1    16 1     0 0     0 0   12.466200   -0.334400   -1.995900     1XA   0  0.13820  0.13820 UNCH C4      4
   1     6 3    10 1     0 0     0 0     0 0     0 0    7.646800    0.541900   -2.069600     1XA   0  0.59310  0.59310 UNCH C5      5
  24     5 3     0 0     0 0     0 0     0 0     0 0    6.908900   -0.062900   -2.728700     1XA   0 -0.55710 -0.55710 UNCH N1      6
  31     3 1     8 1     9 2     0 0     0 0     0 0   11.408600    1.800300   -2.445200     1XA   0  0.83560  0.83560 UNCH N2      7
  18     7 1     0 0     0 0     0 0     0 0     0 0   12.167000    2.598300   -1.882500     1XA   0 -0.52000 -0.52000 UNCH O1      8
  15     7 2     0 0     0 0     0 0     0 0     0 0   10.813200    1.985600   -3.513300     1XA   0 -0.52000 -0.52000 UNCH O2      9
  49     2 1     5 1     0 0     0 0     0 0     0 0    8.741100    1.373200   -1.079700     1XA   0 -0.13700 -0.13700 UNCH S1     10
  41     1 1     0 0     0 0     0 0     0 0     0 0    9.304200   -0.944800    0.448000     1XA   0  0.00000  0.00000 UNCH H11    11
  41     1 1     0 0     0 0     0 0     0 0     0 0   10.787200   -1.586300   -0.217700     1XA   0  0.00000  0.00000 UNCH H12    12
  41     1 1     0 0     0 0     0 0     0 0     0 0    9.274800   -1.776700   -1.121400     1XA   0  0.00000  0.00000 UNCH H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0   12.287000   -1.387100   -1.761300     1XA   0  0.00000  0.00000 UNCH H41    14
  41     4 1     0 0     0 0     0 0     0 0     0 0   13.278400    0.018900   -1.351900     1XA   0  0.00000  0.00000 UNCH H42    15
  41     4 1     0 0     0 0     0 0     0 0     0 0   12.813500   -0.306000   -3.035300     1XA   0  0.00000  0.00000 UNCH H43    16
   22    [FORJIF,22,22,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    1.888500   -6.783600    6.667900     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57     8 1     0 0     0 0     0 0     0 0     0 0    2.640800   -5.264400    3.642500     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57     9 1     0 0     0 0     0 0     0 0     0 0    0.087800   -7.609500    3.743100     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  57    10 1     0 0     0 0     0 0     0 0     0 0    2.730000   -3.439000    6.855400     1XA   0 -0.29000 -0.29000 UNCH CL4     4
  57    10 1     0 0     0 0     0 0     0 0     0 0    0.463300   -4.281300    8.488600     1XA   0 -0.29000 -0.29000 UNCH CL5     5
   3     1 1     7 1     8 1    10 1     0 0     0 0    0.981600   -5.394200    6.026600     1XA   0  0.29000  0.29000 UNCH C1      6
   3     6 1     9 1    11 1    12 1     0 0     0 0   -0.524200   -5.629500    5.694100     1XA   0  0.00000  0.00000 UNCH C2      7
   3     2 1     6 1     9 1    13 1     0 0     0 0    1.129100   -5.010000    4.501300     1XA   0  0.29000  0.29000 UNCH C3      8
   3     3 1     7 1     8 1    14 1     0 0     0 0   -0.137600   -5.907500    4.208600     1XA   0  0.29000  0.29000 UNCH C4      9
   3     4 1     5 1     6 1    15 1     0 0     0 0    1.084200   -4.095200    6.839700     1XA   0  0.58000  0.58000 UNCH C5     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.075800   -6.390600    6.248600     1XA   0  0.00000  0.00000 UNCH H1     11
   3     7 1    15 1    16 1    17 1     0 0     0 0   -1.129100   -4.174900    5.655800     1XA   0  0.29000  0.29000 UNCH C3A    12
   3     8 1    15 1    17 1    18 1     0 0     0 0    0.524200   -3.555400    4.463000     1XA   0  0.00000  0.00000 UNCH C2A    13
   3     9 1    17 1    19 1    20 1     0 0     0 0   -1.084200   -5.089700    3.317400     1XA   0  0.58000  0.58000 UNCH C5A    14
   3    10 1    12 1    13 1    21 1     0 0     0 0    0.137600   -3.277400    5.948500     1XA   0  0.29000  0.29000 UNCH C4A    15
  57    12 1     0 0     0 0     0 0     0 0     0 0   -2.640800   -3.920500    6.514600     1XA   0 -0.29000 -0.29000 UNCH CL2A   16
   3    12 1    13 1    14 1    22 1     0 0     0 0   -0.981600   -3.790700    4.130500     1XA   0  0.29000  0.29000 UNCH C1A    17
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.075800   -2.794300    3.908500     1XA   0  0.00000  0.00000 UNCH H1A    18
  57    14 1     0 0     0 0     0 0     0 0     0 0   -2.730000   -5.745900    3.301700     1XA   0 -0.29000 -0.29000 UNCH CL4A   19
  57    14 1     0 0     0 0     0 0     0 0     0 0   -0.463300   -4.903600    1.668500     1XA   0 -0.29000 -0.29000 UNCH CL5A   20
  57    15 1     0 0     0 0     0 0     0 0     0 0   -0.087800   -1.575400    6.414000     1XA   0 -0.29000 -0.29000 UNCH CL3A   21
  57    17 1     0 0     0 0     0 0     0 0     0 0   -1.888500   -2.401300    3.489200     1XA   0 -0.29000 -0.29000 UNCH CL1A   22
   30    [FORJUR,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1    16 1     0 0     0 0     0 0     0 0   15.524400    1.827400    1.413600     1XA   0 -0.28500 -0.28500 UNCH S1      1
  25     3 1     6 1     8 1     0 0     0 0     0 0   12.780100   -0.112300   -0.341700     1XA   0  0.59260  0.59260 UNCH N1      2
  25     2 1     4 2     0 0     0 0     0 0     0 0   13.466500    0.176200    0.792500     1XA   0 -0.70680 -0.70680 UNCH N2      3
   2     1 1     3 2     5 1     0 0     0 0     0 0   14.369600    1.054900    0.358800     1XA   0  0.57100  0.57100 UNCH C3      4
  25     4 1     6 2     0 0     0 0     0 0     0 0   14.364200    1.289600   -0.984100     1XA   0 -0.56530 -0.56530 UNCH N4      5
   2     2 1     5 2     7 1     0 0     0 0     0 0   13.395000    0.526300   -1.422100     1XA   0  0.27050  0.27050 UNCH C5      6
  25     6 1    29 1    30 1     0 0     0 0     0 0   13.095100    0.318500   -2.724100     1XA   0 -0.88400 -0.88400 UNCH N6      7
   2     2 1     9 2    13 1     0 0     0 0     0 0   11.651000   -0.978200   -0.329200     1XA   0 -0.02300 -0.02300 UNCH C7      8
   2     8 2    10 1    15 1     0 0     0 0     0 0   11.720900   -2.202200    0.386000     1XA   0 -0.14350 -0.14350 UNCH C8      9
   2     9 1    11 2    19 1     0 0     0 0     0 0   10.610900   -3.063300    0.369500     1XA   0 -0.15000 -0.15000 UNCH C9     10
   2    10 2    12 1    18 1     0 0     0 0     0 0    9.463800   -2.739400   -0.347300     1XA   0 -0.15000 -0.15000 UNCH C10    11
   2    11 1    13 2    17 1     0 0     0 0     0 0    9.391600   -1.531500   -1.033200     1XA   0 -0.15000 -0.15000 UNCH C11    12
   2     8 1    12 2    14 1     0 0     0 0     0 0   10.462300   -0.620600   -1.013700     1XA   0 -0.14350 -0.14350 UNCH C12    13
   3    13 1    20 1    21 1    22 1     0 0     0 0   10.226300    0.711100   -1.680700     1XA   0  0.14350  0.14350 UNCH C13    14
   3     9 1    23 1    24 1    25 1     0 0     0 0   12.938300   -2.653500    1.153100     1XA   0  0.14350  0.14350 UNCH C14    15
   3     1 1    26 1    27 1    28 1     0 0     0 0   14.994100    1.225400    3.028900     1XA   0  0.23000  0.23000 UNCH C15    16
  41    12 1     0 0     0 0     0 0     0 0     0 0    8.472000   -1.285200   -1.562000     1XA   0  0.15000  0.15000 UNCH H9     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    8.617800   -3.422200   -0.356900     1XA   0  0.15000  0.15000 UNCH H10    18
  41    10 1     0 0     0 0     0 0     0 0     0 0   10.639300   -4.007400    0.910900     1XA   0  0.15000  0.15000 UNCH H11    19
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.807100    1.512500   -1.215500     1XA   0  0.00000  0.00000 UNCH H131   20
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.175700    1.007700   -1.577800     1XA   0  0.00000  0.00000 UNCH H132   21
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.455100    0.652000   -2.748200     1XA   0  0.00000  0.00000 UNCH H133   22
  41    15 1     0 0     0 0     0 0     0 0     0 0   13.848200   -2.520500    0.559300     1XA   0  0.00000  0.00000 UNCH H141   23
  41    15 1     0 0     0 0     0 0     0 0     0 0   12.882100   -3.721000    1.394400     1XA   0  0.00000  0.00000 UNCH H142   24
  41    15 1     0 0     0 0     0 0     0 0     0 0   13.019200   -2.107000    2.097600     1XA   0  0.00000  0.00000 UNCH H143   25
  41    16 1     0 0     0 0     0 0     0 0     0 0   15.638800    1.656900    3.799600     1XA   0  0.00000  0.00000 UNCH H151   26
  41    16 1     0 0     0 0     0 0     0 0     0 0   15.076900    0.136300    3.086100     1XA   0  0.00000  0.00000 UNCH H152   27
  41    16 1     0 0     0 0     0 0     0 0     0 0   13.963700    1.526500    3.238300     1XA   0  0.00000  0.00000 UNCH H153   28
  43     7 1     0 0     0 0     0 0     0 0     0 0   13.806300    0.633300   -3.379400     1XA   0  0.40000  0.40000 UNCH H61    29
  43     7 1     0 0     0 0     0 0     0 0     0 0   12.682100   -0.569700   -2.995200     1XA   0  0.40000  0.40000 UNCH H62    30
   23    [FORTAH,23,23,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    6.730300   -0.799000    2.477300     1XA   0 -0.75000 -0.75000 FORT S1      1
  51     3 1     0 0     0 0     0 0     0 0     0 0    6.098200   -0.121700   -0.388100     1XA   0 -0.75000 -0.75000 FORT S2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0    6.447300    0.342400    1.232400     1XA   0  0.60600  0.60600 FORT C2      3
   3     3 1    23 1     8 1     5 1     0 0     0 0    6.445100    1.944500    1.511000     1XA   0  0.43400  0.43400 FORT C1      4
  26     4 1     7 1     6 1     0 0     0 0     0 0    7.811400    2.514500    1.697000     1XA   0 -0.81000 -0.81000 FORT N1      5
   3     5 1    13 1    12 1    11 1     0 0     0 0    8.635600    2.369300    0.500600     1XA   0  0.27000  0.27000 FORT C3      6
   3     5 1    16 1    15 1    14 1     0 0     0 0    8.532400    2.047500    2.875800     1XA   0  0.27000  0.27000 FORT C4      7
  26     4 1    10 1     9 1     0 0     0 0     0 0    5.534600    2.332100    2.636100     1XA   0 -0.81000 -0.81000 FORT N2      8
   3     8 1    19 1    18 1    17 1     0 0     0 0    4.162500    1.878600    2.372400     1XA   0  0.27000  0.27000 FORT C5      9
   3     8 1    22 1    21 1    20 1     0 0     0 0    5.512000    3.787700    2.815200     1XA   0  0.27000  0.27000 FORT C6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.124400    2.770400   -0.381500     1XA   0  0.00000  0.00000 FORT H31    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    9.559400    2.949800    0.607400     1XA   0  0.00000  0.00000 FORT H32    12
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.918900    1.330400    0.302000     1XA   0  0.00000  0.00000 FORT H33    13
  41     7 1     0 0     0 0     0 0     0 0     0 0    9.372800    2.723700    3.074300     1XA   0  0.00000  0.00000 FORT H41    14
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.916000    2.067500    3.780200     1XA   0  0.00000  0.00000 FORT H42    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.958300    1.047700    2.754100     1XA   0  0.00000  0.00000 FORT H43    16
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.083400    0.789100    2.334100     1XA   0  0.00000  0.00000 FORT H51    17
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.764700    2.287500    1.436100     1XA   0  0.00000  0.00000 FORT H52    18
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.496600    2.190200    3.186100     1XA   0  0.00000  0.00000 FORT H53    19
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.485900    4.176100    3.130300     1XA   0  0.00000  0.00000 FORT H61    20
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.815200    4.063600    3.615800     1XA   0  0.00000  0.00000 FORT H62    21
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.205600    4.314300    1.903700     1XA   0  0.00000  0.00000 FORT H63    22
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.037200    2.439200    0.616300     1XA   0  0.00000  0.00000 FORT H2     23
   29    [FOSDIA,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    17 1     0 0     0 0     0 0     0 0     0 0   -4.283300    2.554200   14.296500     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57    17 1     0 0     0 0     0 0     0 0     0 0   -2.199300    0.835500   15.283800     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    17 1     0 0     0 0     0 0     0 0     0 0   -2.622800    1.249100   12.375600     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  51     5 1     0 0     0 0     0 0     0 0     0 0    0.653100    0.263800   13.306900     1XA   0 -0.67730 -0.67730 UNCH S1      4
  53     4 1     6 1     7 1     8 1     0 0     0 0    0.744900    2.170700   12.862000     1XA   0  1.48910  1.48910 UNCH P1      5
  26     5 1    10 1    11 1     0 0     0 0     0 0    2.259900    2.858800   13.074300     1XA   0 -0.58390 -0.58390 UNCH N1      6
  26     5 1    12 1    13 1     0 0     0 0     0 0    0.367700    2.658100   11.315200     1XA   0 -0.58390 -0.58390 UNCH N2      7
  25     5 1    14 1    16 1     0 0     0 0     0 0   -0.219400    3.180600   13.758900     1XA   0 -0.69510 -0.69510 UNCH N3      8
  25    14 2    15 1     0 0     0 0     0 0     0 0   -2.050600    4.343600   14.478900     1XA   0 -0.69600 -0.69600 UNCH N4      9
   3     6 1    11 1    18 1    19 1     0 0     0 0    3.066000    2.555400   14.252300     1XA   0 -0.04200 -0.04200 UNCH C1     10
   3     6 1    10 1    20 1    21 1     0 0     0 0    3.496900    2.116900   12.876300     1XA   0 -0.04200 -0.04200 UNCH C2     11
   3     7 1    13 1    22 1    23 1     0 0     0 0    1.262100    2.330200   10.204800     1XA   0 -0.04200 -0.04200 UNCH C3     12
   3     7 1    12 1    24 1    25 1     0 0     0 0   -0.116900    1.750300   10.281900     1XA   0 -0.04200 -0.04200 UNCH C4     13
   2     8 1     9 2    17 1     0 0     0 0     0 0   -1.591400    3.178000   14.051200     1XA   0  0.43900  0.43900 UNCH C5     14
   3     9 1    16 1    26 1    27 1     0 0     0 0   -0.912800    5.270000   14.521200     1XA   0  0.24600  0.24600 UNCH C6     15
   3     8 1    15 1    28 1    29 1     0 0     0 0    0.227300    4.569900   13.809600     1XA   0  0.36910  0.36910 UNCH C7     16
   3     1 1     2 1     3 1    14 1     0 0     0 0   -2.593400    1.981700   13.984300     1XA   0  0.93100  0.93100 UNCH C8     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.584300    3.392100   14.704000     1XA   0  0.10000  0.10000 UNCH H11    18
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.708800    1.805400   14.947000     1XA   0  0.10000  0.10000 UNCH H12    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.304200    2.659400   12.399700     1XA   0  0.10000  0.10000 UNCH H21    20
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.447600    1.063300   12.633200     1XA   0  0.10000  0.10000 UNCH H22    21
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.445400    3.128300    9.496900     1XA   0  0.10000  0.10000 UNCH H31    22
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.095700    1.664500   10.387800     1XA   0  0.10000  0.10000 UNCH H32    23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.876700    2.148600    9.620400     1XA   0  0.10000  0.10000 UNCH H41    24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.209200    0.693400   10.497100     1XA   0  0.10000  0.10000 UNCH H42    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.657800    5.480200   15.565800     1XA   0  0.00000  0.00000 UNCH H61    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -1.164400    6.217500   14.034600     1XA   0  0.00000  0.00000 UNCH H62    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.352600    4.985700   12.803800     1XA   0  0.00000  0.00000 UNCH H71    28
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.151400    4.707500   14.378000     1XA   0  0.00000  0.00000 UNCH H72    29
   18    [FOVHUT,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    12 2     2 1     0 0     0 0     0 0     0 0   -0.743700    7.789800   15.064900     1XA   0 -0.66100 -0.66100 FOVH N11     1
   2     1 1     6 2     3 1     0 0     0 0     0 0   -0.209100    8.159300   16.261499     1XA   0  0.71100  0.71100 FOVH C21     2
  25     2 1     5 1     4 1     0 0     0 0     0 0   -0.628300    9.349000   16.758801     1XA   0 -0.85000 -0.85000 FOVH N21     3
  43     3 1     0 0     0 0     0 0     0 0     0 0   -0.958100    9.969400   16.031799     1XA   0  0.40000  0.40000 FOVH H121    4
  43     3 1     0 0     0 0     0 0     0 0     0 0    0.046000    9.760900   17.388700     1XA   0  0.40000  0.40000 FOVH H221    5
  25     2 2     7 1     0 0     0 0     0 0     0 0    0.667900    7.486600   16.926100     1XA   0 -0.69600 -0.69600 FOVH N31     6
   3     6 1    14 1    11 1     8 1     0 0     0 0    1.020200    6.211000   16.355400     1XA   0  0.88510  0.88510 FOVH C41     7
  26     7 1    10 1     9 1     0 0     0 0     0 0    2.320500    5.880300   16.879400     1XA   0 -0.99000 -0.99000 FOVH N41     8
  43     8 1     0 0     0 0     0 0     0 0     0 0    2.256600    6.080500   17.875700     1XA   0  0.36000  0.36000 FOVH H414    9
  43     8 1     0 0     0 0     0 0     0 0     0 0    2.930300    6.611000   16.520300     1XA   0  0.36000  0.36000 FOVH H241   10
  25     7 1    15 1    12 1     0 0     0 0     0 0    0.915000    6.169100   14.940900     1XA   0 -0.81910 -0.81910 FOVH N51    11
   2     1 2    11 1    13 1     0 0     0 0     0 0   -0.153600    6.832800   14.427600     1XA   0  0.43900  0.43900 FOVH C61    12
   3    12 1    18 1    17 1    16 1     0 0     0 0   -0.685900    6.413800   13.083800     1XA   0  0.06100  0.06100 FOVH C11_   13
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.328500    5.462700   16.763901     1XA   0  0.00000  0.00000 FOVH H1     14
  43    11 1     0 0     0 0     0 0     0 0     0 0    1.153500    5.267300   14.551400     1XA   0  0.40000  0.40000 FOVH H2     15
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.254700    5.486800   13.198200     1XA   0  0.00000  0.00000 FOVH H3     16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.339900    7.187100   12.671600     1XA   0  0.00000  0.00000 FOVH H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.143800    6.240800   12.392700     1XA   0  0.00000  0.00000 FOVH H5     18
   25    [FOVJIJ,25,25,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    5.539300   -1.207300    2.486800     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16    10 1    12 1     0 0     0 0     0 0     0 0    1.895400    1.064500    0.678500     1XA   0 -0.29800 -0.29800 UNCH O2      2
  15    12 2     0 0     0 0     0 0     0 0     0 0    0.929200    2.979500    1.517700     1XA   0 -0.57000 -0.57000 UNCH O3      3
   3     5 1     8 1    10 1    14 1     0 0     0 0    3.385200   -0.197100    2.212200     1XA   0 -0.10000 -0.10000 UNCH C1      4
   2     1 2     4 1     6 1     0 0     0 0     0 0    4.683100   -0.444900    2.895000     1XA   0  0.55560  0.55560 UNCH C2      5
   2     5 1     7 2     9 1     0 0     0 0     0 0    4.741500    0.371100    4.133100     1XA   0 -0.12380 -0.12380 UNCH C3      6
   2     6 2     8 1    15 1     0 0     0 0     0 0    3.603400    1.085400    4.167500     1XA   0 -0.19000 -0.19000 UNCH C4      7
   3     4 1     7 1    10 1    16 1     0 0     0 0    2.661200    0.845800    3.064200     1XA   0 -0.06000 -0.06000 UNCH C5      8
   3     6 1    17 1    18 1    19 1     0 0     0 0    5.896400    0.346700    5.053000     1XA   0  0.13820  0.13820 UNCH C6      9
   3     2 1     4 1     8 1    11 1     0 0     0 0    2.997400    1.138100    1.619200     1XA   0  0.05300  0.05300 UNCH C7     10
   3    10 1    20 1    21 1    22 1     0 0     0 0    4.051500    2.126500    1.213200     1XA   0  0.09500  0.09500 UNCH C8     11
   2     2 1     3 2    13 1     0 0     0 0     0 0    0.950600    2.048500    0.725000     1XA   0  0.65900  0.65900 UNCH C9     12
   3    12 1    23 1    24 1    25 1     0 0     0 0   -0.076500    1.817400   -0.340200     1XA   0  0.06100  0.06100 UNCH C10    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.836200   -1.078100    1.906100     1XA   0  0.10000  0.10000 UNCH H1     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.369400    1.794200    4.953700     1XA   0  0.15000  0.15000 UNCH H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.631700    0.653700    3.340100     1XA   0  0.10000  0.10000 UNCH H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.034600   -0.656100    5.469000     1XA   0  0.00000  0.00000 UNCH H61    17
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.755600    1.041400    5.887200     1XA   0  0.00000  0.00000 UNCH H62    18
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.812900    0.632800    4.527600     1XA   0  0.00000  0.00000 UNCH H63    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.385000    1.915400    0.191700     1XA   0  0.00000  0.00000 UNCH H81    20
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.650100    3.144500    1.233400     1XA   0  0.00000  0.00000 UNCH H82    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.935500    2.110800    1.856300     1XA   0  0.00000  0.00000 UNCH H83    22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.584800    0.866100   -0.164500     1XA   0  0.00000  0.00000 UNCH H101   23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.817800    2.621000   -0.309100     1XA   0  0.00000  0.00000 UNCH H102   24
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.400900    1.823600   -1.323300     1XA   0  0.00000  0.00000 UNCH H103   25
   34    [FOVRAJ,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31    20 1     9 2     2 1     0 0     0 0     0 0    2.894800    4.819900    0.017100     1XA   0 -0.70000 -0.70000 FOVR N1      1
   2     1 1    10 1     3 2     0 0     0 0     0 0    1.780200    4.045200    0.284000     1XA   0  0.18200  0.18200 FOVR C2      2
   2     2 2    11 1     4 1     0 0     0 0     0 0    2.184300    2.712700    0.161200     1XA   0  0.44600  0.44600 FOVR C3      3
  25     3 1     9 1     5 1     0 0     0 0     0 0    3.525800    2.757300   -0.172900     1XA   0 -0.62900 -0.62900 FOVR N4      4
   2     4 1    21 1     6 2     0 0     0 0     0 0    4.428700    1.736600   -0.414400     1XA   0  0.22900  0.22900 FOVR C5      5
   2     5 2    22 1     7 1     0 0     0 0     0 0    5.691000    2.107800   -0.723800     1XA   0  0.02100  0.02100 FOVR C6      6
  25     6 1     8 2     0 0     0 0     0 0     0 0    6.169700    3.413500   -0.822900     1XA   0 -0.62100 -0.62100 FOVR N7      7
   2     7 2    12 1     9 1     0 0     0 0     0 0    5.280200    4.339300   -0.586200     1XA   0  0.64900  0.64900 FOVR C8      8
   2     1 2     4 1     8 1     0 0     0 0     0 0    3.943700    4.037300   -0.257100     1XA   0  0.75100  0.75100 FOVR C81     9
   3     2 1    25 1    24 1    23 1     0 0     0 0    0.467600    4.623600    0.619900     1XA   0  0.16800  0.16800 FOVR C9     10
  25     3 1    27 1    26 1     0 0     0 0     0 0    1.539000    1.513400    0.302400     1XA   0 -0.89600 -0.89600 FOVR N10    11
  16     8 1    13 1     0 0     0 0     0 0     0 0    5.560800    5.667400   -0.635600     1XA   0 -0.43000 -0.43000 FOVR O11    12
   3    12 1    29 1    28 1    14 1     0 0     0 0    6.912200    6.020800   -0.967600     1XA   0  0.42350  0.42350 FOVR C12    13
   2    13 1    19 1    15 2     0 0     0 0     0 0    6.981000    7.523500   -0.961300     1XA   0 -0.14350 -0.14350 FOVR C13    14
   2    14 2    30 1    16 1     0 0     0 0     0 0    6.699300    8.253500   -2.125100     1XA   0 -0.15000 -0.15000 FOVR C14    15
   2    15 1    31 1    17 2     0 0     0 0     0 0    6.737100    9.648700   -2.111000     1XA   0 -0.15000 -0.15000 FOVR C15    16
   2    16 2    32 1    18 1     0 0     0 0     0 0    7.048900   10.326900   -0.934500     1XA   0 -0.15000 -0.15000 FOVR C16    17
   2    17 1    33 1    19 2     0 0     0 0     0 0    7.321700    9.612100    0.230100     1XA   0 -0.15000 -0.15000 FOVR C17    18
   2    14 1    18 2    34 1     0 0     0 0     0 0    7.284700    8.216900    0.219200     1XA   0 -0.15000 -0.15000 FOVR C18    19
  44     1 1     0 0     0 0     0 0     0 0     0 0    2.949200    5.836600    0.019000     1XA   0  0.45000  0.45000 FOVR H1     20
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.112900    0.701900   -0.351700     1XA   0  0.15000  0.15000 FOVR H5     21
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.433100    1.334700   -0.921200     1XA   0  0.15000  0.15000 FOVR H6     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.111600    4.209700    1.567300     1XA   0  0.00000  0.00000 FOVR H91    23
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.543800    5.710200    0.716200     1XA   0  0.00000  0.00000 FOVR H92    24
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.251300    4.387300   -0.169300     1XA   0  0.00000  0.00000 FOVR H93    25
  43    11 1     0 0     0 0     0 0     0 0     0 0    1.952700    0.595000    0.183300     1XA   0  0.40000  0.40000 FOVR H101   26
  43    11 1     0 0     0 0     0 0     0 0     0 0    0.553200    1.433200    0.546800     1XA   0  0.40000  0.40000 FOVR H102   27
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.173300    5.632300   -1.959200     1XA   0  0.00000  0.00000 FOVR H121   28
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.606000    5.605300   -0.227000     1XA   0  0.00000  0.00000 FOVR H122   29
  41    15 1     0 0     0 0     0 0     0 0     0 0    6.455300    7.742700   -3.054000     1XA   0  0.15000  0.15000 FOVR H14    30
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.528500   10.209200   -3.019400     1XA   0  0.15000  0.15000 FOVR H15    31
  41    17 1     0 0     0 0     0 0     0 0     0 0    7.084100   11.413800   -0.926300     1XA   0  0.15000  0.15000 FOVR H16    32
  41    18 1     0 0     0 0     0 0     0 0     0 0    7.568600   10.144100    1.145900     1XA   0  0.15000  0.15000 FOVR H17    33
  41    19 1     0 0     0 0     0 0     0 0     0 0    7.502200    7.677200    1.138300     1XA   0  0.15000  0.15000 FOVR H18    34
   34    [FOVRUD,34,34,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    5.101800   -4.013500   -1.853300     1XA   0 -0.51200 -0.51200 FOVR N1      1
  25     1 1    20 1     3 1     0 0     0 0     0 0    5.469400   -5.204900   -2.398700     1XA   0 -0.36800 -0.36800 FOVR N2      2
   2     2 1     7 2     4 1     0 0     0 0     0 0    4.620300   -6.197800   -2.816700     1XA   0  0.56900  0.56900 FOVR C3      3
   3     3 1    22 1    21 1     5 1     0 0     0 0    3.157300   -5.911600   -2.627100     1XA   0  0.06100  0.06100 FOVR C4      4
   3     4 1    23 1     8 1     6 1     0 0     0 0    2.857900   -4.428600   -2.798300     1XA   0  0.06100  0.06100 FOVR C5      5
   2     1 2     5 1     9 1     0 0     0 0     0 0    3.867600   -3.624600   -1.989000     1XA   0  0.30280  0.30280 FOVR C6      6
  15     3 2     0 0     0 0     0 0     0 0     0 0    5.033500   -7.266900   -3.254900     1XA   0 -0.57000 -0.57000 FOVR O7      7
   3     5 1    26 1    25 1    24 1     0 0     0 0    2.913100   -4.007400   -4.268000     1XA   0  0.00000  0.00000 FOVR C8      8
   2     6 1    14 1    10 2     0 0     0 0     0 0    3.457100   -2.325000   -1.354100     1XA   0  0.08620  0.08620 FOVR C11     9
   2     9 2    27 1    11 1     0 0     0 0     0 0    4.326800   -1.726200   -0.429800     1XA   0 -0.15000 -0.15000 FOVR C21    10
   2    10 1    28 1    12 2     0 0     0 0     0 0    4.000900   -0.513000    0.189000     1XA   0 -0.15000 -0.15000 FOVR C31    11
   2    11 2    15 1    13 1     0 0     0 0     0 0    2.796600    0.113700   -0.118600     1XA   0  0.38700  0.38700 FOVR C41    12
   2    12 1    29 1    14 2     0 0     0 0     0 0    1.918400   -0.463400   -1.035300     1XA   0 -0.15000 -0.15000 FOVR C51    13
   2     9 1    13 2    30 1     0 0     0 0     0 0    2.250500   -1.681200   -1.650800     1XA   0 -0.15000 -0.15000 FOVR C61    14
  25    12 1    19 1    16 1     0 0     0 0     0 0    2.456200    1.390500    0.527700     1XA   0 -0.63700 -0.63700 FOVR N12    15
   2    15 1    31 1    17 2     0 0     0 0     0 0    1.383800    2.144300    0.216900     1XA   0  0.65000  0.65000 FOVR C22    16
  31    16 2    32 1    18 1     0 0     0 0     0 0    1.396900    3.227400    1.002000     1XA   0 -0.70000 -0.70000 FOVR N32    17
   2    17 1    33 1    19 2     0 0     0 0     0 0    2.481900    3.199100    1.836200     1XA   0  0.20000  0.20000 FOVR C42    18
   2    15 1    18 2    34 1     0 0     0 0     0 0    3.157200    2.046300    1.546200     1XA   0  0.20000  0.20000 FOVR C52    19
  43     2 1     0 0     0 0     0 0     0 0     0 0    6.463200   -5.416700   -2.415000     1XA   0  0.37000  0.37000 FOVR H2     20
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.892200   -6.238800   -1.614400     1XA   0  0.00000  0.00000 FOVR H41    21
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.578500   -6.509300   -3.339500     1XA   0  0.00000  0.00000 FOVR H42    22
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.845900   -4.256000   -2.417800     1XA   0  0.00000  0.00000 FOVR H5     23
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.676100   -2.944900   -4.384100     1XA   0  0.00000  0.00000 FOVR H81    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.907300   -4.162900   -4.700600     1XA   0  0.00000  0.00000 FOVR H82    25
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.191600   -4.578100   -4.861900     1XA   0  0.00000  0.00000 FOVR H83    26
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.275900   -2.202900   -0.181700     1XA   0  0.15000  0.15000 FOVR H21    27
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.720200   -0.099300    0.884800     1XA   0  0.15000  0.15000 FOVR H31    28
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.967100   -0.019300   -1.300000     1XA   0  0.15000  0.15000 FOVR H51    29
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.548200   -2.097400   -2.368700     1XA   0  0.15000  0.15000 FOVR H61    30
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.631100    1.946500   -0.534300     1XA   0  0.15000  0.15000 FOVR H22    31
  44    17 1     0 0     0 0     0 0     0 0     0 0    0.694900    3.964100    0.970800     1XA   0  0.45000  0.45000 FOVR H32    32
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.630800    4.006300    2.532000     1XA   0  0.15000  0.15000 FOVR H421   33
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.053800    1.619700    1.961000     1XA   0  0.15000  0.15000 FOVR H52    34
   23    [FOWBEY,23,23,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    4.234000    1.721600    6.630100     1XA   0 -0.20900 -0.20900 UNCH CL1     1
  25     3 1    13 2     0 0     0 0     0 0     0 0    1.289200    5.730700    3.750700     1XA   0 -0.56530 -0.56530 UNCH N1      2
   2     2 1     4 2    16 1     0 0     0 0     0 0    0.898700    6.398300    4.885700     1XA   0  0.07720  0.07720 UNCH C2      3
   2     3 2     5 1    17 1     0 0     0 0     0 0    1.391100    5.785900    6.014600     1XA   0 -0.30160 -0.30160 UNCH C3      4
  25     4 1     6 1    13 1     0 0     0 0     0 0    2.105700    4.710400    5.567300     1XA   0  0.50520  0.50520 UNCH N4      5
  25     5 1     7 2     0 0     0 0     0 0     0 0    2.771500    3.816500    6.358600     1XA   0 -0.65200 -0.65200 UNCH N5      6
   2     1 1     6 2     8 1     0 0     0 0     0 0    3.375200    2.881000    5.681700     1XA   0  0.64460  0.64460 UNCH C6      7
   2     7 1     9 1    12 2     0 0     0 0     0 0    3.355500    2.776800    4.201400     1XA   0  0.18540  0.18540 UNCH C61     8
  25     8 1    10 2     0 0     0 0     0 0     0 0    3.963300    1.827400    3.435300     1XA   0 -0.17100 -0.17100 UNCH N7      9
  25     9 2    11 1     0 0     0 0     0 0     0 0    3.723000    2.066200    2.213500     1XA   0 -0.24600 -0.24600 UNCH N8     10
   3    10 1    12 1    14 1    15 1     0 0     0 0    2.866100    3.296200    2.082900     1XA   0  0.38420  0.38420 UNCH C9     11
   2     8 2    11 1    13 1     0 0     0 0     0 0    2.682200    3.690100    3.505300     1XA   0 -0.09320 -0.09320 UNCH C91    12
   2     2 2     5 1    12 1     0 0     0 0     0 0    2.012900    4.720600    4.180900     1XA   0  0.14150  0.14150 UNCH C92    13
   3    11 1    18 1    19 1    20 1     0 0     0 0    3.633900    4.337600    1.271100     1XA   0  0.00000  0.00000 UNCH C10    14
   3    11 1    21 1    22 1    23 1     0 0     0 0    1.557400    2.904600    1.399500     1XA   0  0.00000  0.00000 UNCH C11    15
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.282100    7.286900    4.830200     1XA   0  0.15000  0.15000 UNCH H2     16
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.302100    6.009200    7.067100     1XA   0  0.15000  0.15000 UNCH H3     17
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.589600    4.592000    1.744500     1XA   0  0.00000  0.00000 UNCH H101   18
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.056700    5.262400    1.161200     1XA   0  0.00000  0.00000 UNCH H102   19
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.862600    3.960400    0.267700     1XA   0  0.00000  0.00000 UNCH H103   20
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.023900    2.131400    1.965000     1XA   0  0.00000  0.00000 UNCH H111   21
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.888600    3.766200    1.295300     1XA   0  0.00000  0.00000 UNCH H112   22
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.744900    2.499000    0.398700     1XA   0  0.00000  0.00000 UNCH H113   23
   28    [FOWPOW,28,28,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    9.072200    7.470500   -2.399200     1XA   0 -0.57000 -0.57000 FOWP O1      1
  16    19 1    16 1     0 0     0 0     0 0     0 0    3.916600    1.937600    0.809300     1XA   0 -0.36250 -0.36250 FOWP O2      2
  25    10 2     4 1     0 0     0 0     0 0     0 0   13.197300    5.303400   -1.871600     1XA   0 -0.33810 -0.33810 FOWP N1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   13.369900    4.056500   -1.306900     1XA   0  0.00000  0.00000 FOWP N2      4
  25     4 2     6 1     0 0     0 0     0 0     0 0   12.209000    3.532100   -0.923100     1XA   0 -0.41800 -0.41800 FOWP N3      5
  25     5 1    10 1     7 1     0 0     0 0     0 0   11.284600    4.445900   -1.242300     1XA   0  0.77160  0.77160 FOWP N4      6
  25     6 1    11 2     0 0     0 0     0 0     0 0    9.969000    4.281900   -1.009100     1XA   0 -0.65200 -0.65200 FOWP N5      7
  25    20 1    12 1    10 1     0 0     0 0     0 0   11.186700    6.601400   -2.242200     1XA   0 -0.49400 -0.49400 FOWP N6      8
  25    21 1    13 1    11 1     0 0     0 0     0 0    7.846200    5.350800   -1.258900     1XA   0 -0.55000 -0.55000 FOWP N7      9
   2     3 2     6 1     8 1     0 0     0 0     0 0   11.908000    5.524600   -1.822500     1XA   0  0.25050  0.25050 FOWP C1     10
   2     7 2     9 1    12 1     0 0     0 0     0 0    9.220900    5.282700   -1.390100     1XA   0  0.50000  0.50000 FOWP C2     11
   2     1 2     8 1    11 1     0 0     0 0     0 0    9.828500    6.567600   -2.065200     1XA   0  0.63000  0.63000 FOWP C3     12
   2     9 1    18 2    14 1     0 0     0 0     0 0    6.928000    4.435600   -0.720400     1XA   0  0.10000  0.10000 FOWP C4     13
   2    13 1    22 1    15 2     0 0     0 0     0 0    5.567500    4.781700   -0.721400     1XA   0 -0.15000 -0.15000 FOWP C5     14
   2    14 2    23 1    16 1     0 0     0 0     0 0    4.596100    3.919200   -0.201300     1XA   0 -0.15000 -0.15000 FOWP C6     15
   2     2 1    15 1    17 2     0 0     0 0     0 0    4.956900    2.685500    0.334800     1XA   0  0.08250  0.08250 FOWP C7     16
   2    16 2    24 1    18 1     0 0     0 0     0 0    6.301200    2.326100    0.344000     1XA   0 -0.15000 -0.15000 FOWP C8     17
   2    13 2    17 1    25 1     0 0     0 0     0 0    7.273100    3.194400   -0.178800     1XA   0 -0.15000 -0.15000 FOWP C9     18
   3     2 1    28 1    27 1    26 1     0 0     0 0    4.240000    0.669400    1.366100     1XA   0  0.28000  0.28000 FOWP C10    19
  43     8 1     0 0     0 0     0 0     0 0     0 0   11.641400    7.395700   -2.669000     1XA   0  0.37000  0.37000 FOWP H60    20
  43     9 1     0 0     0 0     0 0     0 0     0 0    7.430000    6.211000   -1.613200     1XA   0  0.40000  0.40000 FOWP H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.239200    5.734800   -1.129700     1XA   0  0.15000  0.15000 FOWP H5     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.549700    4.214600   -0.215800     1XA   0  0.15000  0.15000 FOWP H6     23
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.638200    1.377500    0.749200     1XA   0  0.15000  0.15000 FOWP H8     24
  41    18 1     0 0     0 0     0 0     0 0     0 0    8.305200    2.859800   -0.144300     1XA   0  0.15000  0.15000 FOWP H9     25
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.307300    0.201800    1.696200     1XA   0  0.00000  0.00000 FOWP H110   26
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.887200    0.776600    2.242900     1XA   0  0.00000  0.00000 FOWP H210   27
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.694200    0.013200    0.616300     1XA   0  0.00000  0.00000 FOWP H310   28
   16    [FOWVES,16,16,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    8.433300   -1.499000    4.578000     1XA   0 -0.20200 -0.20200 UNCH S1      1
  49     7 1    11 1     0 0     0 0     0 0     0 0    9.051300    1.283100    7.783500     1XA   0 -0.28200 -0.28200 UNCH S2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0    7.613300   -0.869400    7.456200     1XA   0 -0.57000 -0.57000 UNCH O1      3
  15     8 2     0 0     0 0     0 0     0 0     0 0    7.619500   -2.578300    1.834700     1XA   0 -0.57000 -0.57000 UNCH O2      4
   2     1 1     7 1     9 2     0 0     0 0     0 0    8.929800   -0.186700    5.566200     1XA   0  0.11540  0.11540 UNCH C1      5
   2     1 1     8 1    10 2     0 0     0 0     0 0    8.932600   -0.958400    3.027600     1XA   0  0.11540  0.11540 UNCH C2      6
   2     2 1     3 2     5 1     0 0     0 0     0 0    8.404100   -0.095200    6.945300     1XA   0  0.69660  0.69660 UNCH C3      7
   2     4 2     6 1    12 1     0 0     0 0     0 0    8.409700   -1.650300    1.829900     1XA   0  0.69660  0.69660 UNCH C4      8
   2     5 2    11 1    13 1     0 0     0 0     0 0    9.777900    0.796900    5.268100     1XA   0  0.11540  0.11540 UNCH C2B     9
   2     6 2    13 1    14 1     0 0     0 0     0 0    9.780700    0.025100    2.729500     1XA   0  0.11540  0.11540 UNCH C1B    10
   2     2 1     9 1    15 2     0 0     0 0     0 0    9.984800    1.738100    6.389700     1XA   0  0.69660  0.69660 UNCH C4B    11
  49     8 1    14 1     0 0     0 0     0 0     0 0    9.059400   -0.971300    0.367700     1XA   0 -0.28200 -0.28200 UNCH S2B    12
  49     9 1    10 1     0 0     0 0     0 0     0 0   10.635300    1.054800    3.804000     1XA   0 -0.20200 -0.20200 UNCH S1B    13
   2    10 1    12 1    16 2     0 0     0 0     0 0    9.990400    0.183000    1.274300     1XA   0  0.69660  0.69660 UNCH C3B    14
  15    11 2     0 0     0 0     0 0     0 0     0 0   10.707600    2.719300    6.368600     1XA   0 -0.57000 -0.57000 UNCH O2B    15
  15    14 2     0 0     0 0     0 0     0 0     0 0   10.713700    1.010400    0.747200     1XA   0 -0.57000 -0.57000 UNCH O1B    16
   29    [FOWZAS,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     6 1     7 1    16 1     0 0     0 0    9.433900    0.913300   -3.567100     1XA   0  0.00000  0.00000 UNCH C1      1
   3     1 1     3 1    11 1    17 1     0 0     0 0    8.760800   -0.483200   -3.511200     1XA   0  0.00000  0.00000 UNCH C2      2
   3     2 1     4 1     8 1    18 1     0 0     0 0    7.598100   -0.200700   -2.538500     1XA   0  0.00000  0.00000 UNCH C3      3
   3     3 1     5 1    19 1    20 1     0 0     0 0    8.079400    0.325700   -1.167100     1XA   0  0.00000  0.00000 UNCH C4      4
   3     4 1     6 1     9 1    21 1     0 0     0 0    9.025300    1.540700   -1.322800     1XA   0  0.00000  0.00000 UNCH C5      5
   3     1 1     5 1    14 1    22 1     0 0     0 0   10.187600    1.147300   -2.246800     1XA   0  0.28000  0.28000 UNCH C6      6
   3     1 1     8 1     9 1    23 1     0 0     0 0    8.197000    1.891900   -3.507300     1XA   0  0.00000  0.00000 UNCH C7      7
   3     3 1     7 1    10 1    24 1     0 0     0 0    7.011900    0.915800   -3.420600     1XA   0  0.06100  0.06100 UNCH C8      8
   3     5 1     7 1    25 1    26 1     0 0     0 0    8.326900    2.612900   -2.164900     1XA   0  0.00000  0.00000 UNCH C9      9
   2     8 1    11 1    13 2     0 0     0 0     0 0    6.936100    0.206300   -4.752100     1XA   0  0.44800  0.44800 UNCH C10    10
   3     2 1    10 1    27 1    28 1     0 0     0 0    8.055400   -0.797700   -4.843400     1XA   0  0.06100  0.06100 UNCH C11    11
   2    14 1    15 2    29 1     0 0     0 0     0 0   12.028800    2.374300   -1.437700     1XA   0  0.66000  0.66000 UNCH C12    12
  15    10 2     0 0     0 0     0 0     0 0     0 0    6.120300    0.435800   -5.630500     1XA   0 -0.57000 -0.57000 UNCH O1     13
  16     6 1    12 1     0 0     0 0     0 0     0 0   11.118900    2.223200   -2.432200     1XA   0 -0.43000 -0.43000 UNCH O2     14
  15    12 2     0 0     0 0     0 0     0 0     0 0   12.124800    1.695200   -0.428800     1XA   0 -0.57000 -0.57000 UNCH O3     15
  41     1 1     0 0     0 0     0 0     0 0     0 0   10.054900    1.066900   -4.454700     1XA   0  0.00000  0.00000 UNCH H1     16
  41     2 1     0 0     0 0     0 0     0 0     0 0    9.437300   -1.282700   -3.197100     1XA   0  0.00000  0.00000 UNCH H2     17
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.926600   -1.059800   -2.428100     1XA   0  0.00000  0.00000 UNCH H3     18
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.209700    0.615200   -0.565300     1XA   0  0.00000  0.00000 UNCH H4     19
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.599700   -0.476900   -0.631200     1XA   0  0.00000  0.00000 UNCH H5     20
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.349000    1.936600   -0.356500     1XA   0  0.00000  0.00000 UNCH H6     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   10.719100    0.244800   -1.920900     1XA   0  0.00000  0.00000 UNCH H7     22
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.138900    2.572200   -4.361800     1XA   0  0.00000  0.00000 UNCH H8     23
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.057600    1.325700   -3.087800     1XA   0  0.00000  0.00000 UNCH H9     24
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.361400    2.917400   -1.747700     1XA   0  0.00000  0.00000 UNCH H10    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.948000    3.510300   -2.263200     1XA   0  0.00000  0.00000 UNCH H11    26
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.640800   -1.808800   -4.853100     1XA   0  0.00000  0.00000 UNCH H12    27
  41    11 1     0 0     0 0     0 0     0 0     0 0    8.691300   -0.611300   -5.711000     1XA   0  0.00000  0.00000 UNCH H13    28
  41    12 1     0 0     0 0     0 0     0 0     0 0   12.686400    3.223200   -1.680900     1XA   0  0.06000  0.06000 UNCH H14    29
   18    [FOYMAH,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    16 1    15 1     3 1     0 0     0 0     0 0   -0.710200    5.501300    4.709700     1XA   0 -0.75440 -0.75440 FOYM N1      1
  31    18 1    17 1     3 2     0 0     0 0     0 0   -1.066900    5.516600    2.443000     1XA   0 -0.75440 -0.75440 FOYM N2      2
   2     1 1     2 2     4 1     0 0     0 0     0 0   -1.312300    5.987200    3.646300     1XA   0  0.73080  0.73080 FOYM C4      3
   2     3 1     9 1     5 2     0 0     0 0     0 0   -2.282700    7.077000    3.806300     1XA   0 -0.02200 -0.02200 FOYM C5      4
   2     4 2    10 1     6 1     0 0     0 0     0 0   -3.358600    6.949100    4.698800     1XA   0 -0.15000 -0.15000 FOYM C6      5
   2     5 1    11 1     7 2     0 0     0 0     0 0   -4.280800    7.986200    4.848900     1XA   0 -0.15000 -0.15000 FOYM C7      6
   2     6 2    12 1     8 1     0 0     0 0     0 0   -4.136800    9.159600    4.112200     1XA   0 -0.15000 -0.15000 FOYM C8      7
   2     7 1    13 1     9 2     0 0     0 0     0 0   -3.073200    9.300100    3.223700     1XA   0 -0.15000 -0.15000 FOYM C9      8
   2     4 1     8 2    14 1     0 0     0 0     0 0   -2.150000    8.264500    3.069400     1XA   0 -0.15000 -0.15000 FOYM C10     9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -3.504100    6.037100    5.274900     1XA   0  0.15000  0.15000 FOYM H6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.117700    7.882000    5.537600     1XA   0  0.15000  0.15000 FOYM H7     11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -4.856500    9.968000    4.230900     1XA   0  0.15000  0.15000 FOYM H8     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.964600   10.222300    2.655100     1XA   0  0.15000  0.15000 FOYM H9     13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.319500    8.407200    2.380300     1XA   0  0.15000  0.15000 FOYM H10    14
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.034700    4.751400    4.660900     1XA   0  0.45000  0.45000 FOYM H11    15
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.898900    5.905000    5.622400     1XA   0  0.45000  0.45000 FOYM H21    16
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.411700    4.766600    2.272300     1XA   0  0.45000  0.45000 FOYM H12    17
  44     2 1     0 0     0 0     0 0     0 0     0 0   -1.565800    5.895700    1.643600     1XA   0  0.45000  0.45000 FOYM H22    18
   27    [FOYNUC,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1    13 1     0 0     0 0     0 0     0 0    0.592800    2.716900    0.592600     1XA   0 -0.28000 -0.28000 UNCH O1      1
   2     1 1     3 2    14 1     0 0     0 0     0 0   -0.220900    2.003300   -0.227400     1XA   0  0.22000  0.22000 UNCH C2      2
   2     2 2    12 1    17 1     0 0     0 0     0 0    0.057700    2.231300   -1.553400     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     5 2    12 1    18 1     0 0     0 0     0 0    1.887900    3.801200   -2.553600     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 2    11 1    19 1     0 0     0 0     0 0    2.906500    4.679400   -2.160800     1XA   0 -0.15000 -0.15000 UNCH C5      5
   3     7 1    11 1    20 1    21 1     0 0     0 0    4.277100    5.916400   -0.461800     1XA   0  0.14350  0.14350 UNCH C6      6
   3     6 1     8 1    22 1    23 1     0 0     0 0    4.740900    5.831900    0.991500     1XA   0  0.00000  0.00000 UNCH C7      7
   3     7 1     9 1    24 1    25 1     0 0     0 0    3.544200    5.785000    1.933300     1XA   0  0.00000  0.00000 UNCH C8      8
   3     8 1    10 1    26 1    27 1     0 0     0 0    2.712500    4.531600    1.672600     1XA   0  0.14350  0.14350 UNCH C9      9
   2     9 1    11 2    13 1     0 0     0 0     0 0    2.425700    4.307500    0.213300     1XA   0 -0.14350 -0.14350 UNCH C10    10
   2     5 1     6 1    10 2     0 0     0 0     0 0    3.186800    4.925000   -0.805300     1XA   0 -0.14350 -0.14350 UNCH C11    11
   2     3 1     4 1    13 2     0 0     0 0     0 0    1.132700    3.161100   -1.559500     1XA   0  0.00000  0.00000 UNCH C12    12
   2     1 1    10 1    12 2     0 0     0 0     0 0    1.424200    3.431100   -0.224000     1XA   0  0.14000  0.14000 UNCH C13    13
  31     2 1    15 1    16 2     0 0     0 0     0 0   -1.190400    1.169100    0.406600     1XA   0  0.96000  0.96000 UNCH N21    14
  18    14 1     0 0     0 0     0 0     0 0     0 0   -1.929500    0.520800   -0.347200     1XA   0 -0.52000 -0.52000 UNCH O22    15
  15    14 2     0 0     0 0     0 0     0 0     0 0   -1.223700    1.152600    1.643300     1XA   0 -0.52000 -0.52000 UNCH O23    16
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.443100    1.787700   -2.402500     1XA   0  0.15000  0.15000 UNCH H13    17
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.693300    3.624800   -3.607500     1XA   0  0.15000  0.15000 UNCH H14    18
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.489900    5.180100   -2.932600     1XA   0  0.15000  0.15000 UNCH H15    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.142600    5.758600   -1.116300     1XA   0  0.00000  0.00000 UNCH H16    20
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.890900    6.924300   -0.659700     1XA   0  0.00000  0.00000 UNCH H26    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.356300    4.934600    1.135200     1XA   0  0.00000  0.00000 UNCH H17    22
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.373100    6.695600    1.226100     1XA   0  0.00000  0.00000 UNCH H27    23
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.882700    5.791800    2.975400     1XA   0  0.00000  0.00000 UNCH H18    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.927200    6.681000    1.788900     1XA   0  0.00000  0.00000 UNCH H28    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.772600    4.603700    2.232300     1XA   0  0.00000  0.00000 UNCH H19    26
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.252100    3.653900    2.049800     1XA   0  0.00000  0.00000 UNCH H29    27
   13    [FUCMIZ,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     3 1     0 0     0 0     0 0     0 0     0 0    2.801600   10.313900    2.414900     1XA   0 -0.37010 -0.37010 FUCM CL1     1
  57     3 1     0 0     0 0     0 0     0 0     0 0   -0.401600   10.081800    1.814500     1XA   0 -0.37010 -0.37010 FUCM CL2     2
  60     1 1     2 1    12 1     4 1     0 0     0 0    1.226900    9.017300    2.433400     1XA   0  1.28720  1.28720 FUCM SI1     3
  26     3 1     6 1     5 1     0 0     0 0     0 0    0.956300    8.367800    4.005300     1XA   0 -0.88700 -0.88700 FUCM N1      4
   3     4 1    13 1     8 1     7 1     0 0     0 0    0.092200    7.192600    4.174600     1XA   0  0.27000  0.27000 FUCM C1      5
   3     4 1    11 1    10 1     9 1     0 0     0 0    0.766500    9.253200    5.162100     1XA   0  0.27000  0.27000 FUCM C2      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.968400    7.451600    4.070200     1XA   0  0.00000  0.00000 FUCM H11     7
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.239000    6.730300    5.158100     1XA   0  0.00000  0.00000 FUCM H12     8
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.879900    8.703000    6.104000     1XA   0  0.00000  0.00000 FUCM H21     9
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.518900   10.050300    5.190900     1XA   0  0.00000  0.00000 FUCM H22    10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.225400    9.720800    5.155100     1XA   0  0.00000  0.00000 FUCM H23    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.481900    7.914800    1.477600     1XA   0 -0.20000 -0.20000 FUCM H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.327400    6.413500    3.438900     1XA   0  0.00000  0.00000 FUCM H2     13
   10    [FUCMUL,10,10,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    0.834300    1.673700    0.961200     1XA   0 -0.10900 -0.10900 UNCH S1      1
  25     3 1     7 2     0 0     0 0     0 0     0 0   -0.675100    4.026000    1.487300     1XA   0 -0.63710 -0.63710 UNCH N1      2
   2     1 1     2 1     6 2     0 0     0 0     0 0   -0.017800    3.156600    0.668400     1XA   0  0.36800  0.36800 UNCH C1      3
   2     1 1     5 1     8 2     0 0     0 0     0 0    1.148200    1.602800   -0.739500     1XA   0  0.22810  0.22810 UNCH C2      4
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.713800    0.779700   -1.158800     1XA   0  0.15000  0.15000 UNCH H2      5
   2     3 2     8 1     9 1     0 0     0 0     0 0    0.017700    3.449400   -0.668300     1XA   0  0.36800  0.36800 UNCH C1B     6
   2     2 2     9 1    10 1     0 0     0 0     0 0   -1.148300    5.003200    0.739600     1XA   0  0.22810  0.22810 UNCH C2B     7
  25     4 2     6 1     0 0     0 0     0 0     0 0    0.675000    2.580000   -1.487200     1XA   0 -0.63710 -0.63710 UNCH N1B     8
  49     6 1     7 1     0 0     0 0     0 0     0 0   -0.834400    4.932300   -0.961100     1XA   0 -0.10900 -0.10900 UNCH S1B     9
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.713900    5.826300    1.158900     1XA   0  0.15000  0.15000 UNCH H2B    10
    4    [FUCTIG01,4,4,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    6.003500    1.265500    1.333400     1XA   0 -0.68670 -0.68670 FUCT O1      1
  18     4 1     0 0     0 0     0 0     0 0     0 0    5.157000    3.074900    0.534300     1XA   0 -0.68670 -0.68670 FUCT O2      2
  18     4 1     0 0     0 0     0 0     0 0     0 0    7.275000    2.943100    0.888900     1XA   0 -0.68670 -0.68670 FUCT O3      3
  31     1 2     2 1     3 1     0 0     0 0     0 0    6.145200    2.427800    0.918900     1XA   0  1.06000  1.06000 FUCT N1      4
   35    [FUCWIJ,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     6 1    10 1     0 0     0 0     0 0    0.281900   -0.512000    2.068600     1XA   0 -0.46910 -0.46910 UNCH N1      1
   2     1 1     3 2    21 1     0 0     0 0     0 0    0.418600   -1.850900    1.702100     1XA   0  0.44000  0.44000 UNCH C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    0.313000   -2.899900    2.475300     1XA   0 -0.57600 -0.57600 UNCH N3      3
   2     3 1     5 2     9 1     0 0     0 0     0 0    0.047500   -2.523500    3.754900     1XA   0 -0.02560 -0.02560 UNCH C4      4
   2     4 2     6 1     7 1     0 0     0 0     0 0   -0.111700   -1.246000    4.256800     1XA   0  0.14120  0.14120 UNCH C5      5
   2     1 1     5 1    11 2     0 0     0 0     0 0    0.011300   -0.103600    3.370700     1XA   0  0.58600  0.58600 UNCH C6      6
  25     5 1     8 2     0 0     0 0     0 0     0 0   -0.389700   -1.251600    5.598700     1XA   0 -0.56530 -0.56530 UNCH N7      7
   2     7 2     9 1    22 1     0 0     0 0     0 0   -0.379900   -2.529700    5.920200     1XA   0  0.03650  0.03650 UNCH C8      8
  25     4 1     8 1    12 1     0 0     0 0     0 0   -0.129500   -3.340900    4.837000     1XA   0  0.04760  0.04760 UNCH N9      9
   3     1 1    30 1    31 1    32 1     0 0     0 0    0.452100    0.533400    1.069500     1XA   0  0.36910  0.36910 UNCH C1     10
  25     6 2    23 1     0 0     0 0     0 0     0 0   -0.132000    1.094700    3.829600     1XA   0 -0.85000 -0.85000 UNCH N6     11
   3     9 1    13 1    17 1    24 1     0 0     0 0   -0.109600   -4.789000    4.880000     1XA   0  0.53560  0.53560 UNCH C1_    12
   3    12 1    14 1    18 1    25 1     0 0     0 0   -1.217300   -5.453900    4.063400     1XA   0  0.28000  0.28000 UNCH C2_    13
   3    13 1    15 1    19 1    26 1     0 0     0 0   -0.604000   -6.826700    3.840700     1XA   0  0.28000  0.28000 UNCH C3_    14
   3    14 1    16 1    17 1    27 1     0 0     0 0    0.891200   -6.531500    3.696100     1XA   0  0.28000  0.28000 UNCH C4_    15
   3    15 1    20 1    28 1    29 1     0 0     0 0    1.351700   -6.411700    2.241700     1XA   0  0.28000  0.28000 UNCH C5_    16
  16    12 1    15 1     0 0     0 0     0 0     0 0    1.145300   -5.268900    4.365200     1XA   0 -0.56000 -0.56000 UNCH O4_    17
  16    13 1    33 1     0 0     0 0     0 0     0 0   -2.462200   -5.566500    4.761100     1XA   0 -0.68000 -0.68000 UNCH O2_    18
  16    14 1    34 1     0 0     0 0     0 0     0 0   -0.825700   -7.625000    5.016900     1XA   0 -0.68000 -0.68000 UNCH O3_    19
  16    16 1    35 1     0 0     0 0     0 0     0 0    0.541100   -5.505100    1.501600     1XA   0 -0.68000 -0.68000 UNCH O5_    20
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.637900   -1.998100    0.630900     1XA   0  0.06000  0.06000 UNCH H21    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.549700   -2.924400    6.914700     1XA   0  0.15000  0.15000 UNCH H81    22
  43    11 1     0 0     0 0     0 0     0 0     0 0   -0.322300    1.011000    4.842200     1XA   0  0.40000  0.40000 UNCH H61    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.172700   -5.083700    5.935400     1XA   0  0.00000  0.00000 UNCH H1_    24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.397900   -4.957700    3.105100     1XA   0  0.00000  0.00000 UNCH H2_    25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.039100   -7.371200    2.997900     1XA   0  0.00000  0.00000 UNCH H3_    26
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.499600   -7.288700    4.203100     1XA   0  0.00000  0.00000 UNCH H4_    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.294500   -7.385500    1.745900     1XA   0  0.00000  0.00000 UNCH H5_    28
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.385400   -6.054800    2.188400     1XA   0  0.00000  0.00000 UNCH H51_   29
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.323600    1.151800    1.310000     1XA   0  0.00000  0.00000 UNCH H1     30
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.434800    1.175100    1.028900     1XA   0  0.00000  0.00000 UNCH H2     31
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.603700    0.123800    0.065100     1XA   0  0.00000  0.00000 UNCH H3     32
  42    18 1     0 0     0 0     0 0     0 0     0 0   -2.898800   -4.695300    4.707400     1XA   0  0.40000  0.40000 UNCH H22    33
  42    19 1     0 0     0 0     0 0     0 0     0 0   -1.762600   -7.466200    5.258100     1XA   0  0.40000  0.40000 UNCH H32    34
  42    20 1     0 0     0 0     0 0     0 0     0 0    0.684600   -4.613800    1.892900     1XA   0  0.40000  0.40000 UNCH H52    35
   25    [FUCWOP,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     7 1     2 2     0 0     0 0     0 0     0 0    3.210600    3.127100    3.136900     1XA   0 -0.62000 -0.62000 FUCW N1      1
   2     1 2     4 1     3 1     0 0     0 0     0 0    3.553100    2.939900    4.420700     1XA   0  0.72000  0.72000 FUCW C2      2
  25     2 1    18 1    17 1     0 0     0 0     0 0    4.312300    3.916800    5.011900     1XA   0 -0.90000 -0.90000 FUCW N2      3
  25     2 1     5 2     0 0     0 0     0 0     0 0    3.225500    1.888500    5.176100     1XA   0 -0.56700 -0.56700 FUCW N3      4
   2     4 2    10 1     6 1     0 0     0 0     0 0    2.469300    0.994600    4.534500     1XA   0  0.10540  0.10540 FUCW C4      5
   2     5 1     8 1     7 2     0 0     0 0     0 0    2.027300    1.058700    3.227300     1XA   0  0.22720  0.22720 FUCW C5      6
   2     1 1     6 2    11 1     0 0     0 0     0 0    2.435300    2.195300    2.527500     1XA   0  0.67100  0.67100 FUCW C6      7
  25     6 1     9 2     0 0     0 0     0 0     0 0    1.264300   -0.050700    2.932500     1XA   0 -0.56530 -0.56530 FUCW N7      8
   2     8 2    19 1    10 1     0 0     0 0     0 0    1.247900   -0.766400    4.039900     1XA   0  0.03650  0.03650 FUCW C8      9
  25     5 1     9 1    20 1     0 0     0 0     0 0    1.967800   -0.170300    5.040200     1XA   0  0.03320  0.03320 FUCW N9     10
  31     7 1    16 2    12 1     0 0     0 0     0 0    2.077900    2.473700    1.146900     1XA   0 -0.08300 -0.08300 FUCW N11    11
   2    11 1    21 1    13 2     0 0     0 0     0 0    1.367100    1.594100    0.396600     1XA   0  0.21100  0.21100 FUCW C12    12
   2    12 2    22 1    14 1     0 0     0 0     0 0    1.030900    1.880500   -0.925500     1XA   0 -0.15000 -0.15000 FUCW C13    13
   2    13 1    23 1    15 2     0 0     0 0     0 0    1.425800    3.081800   -1.491100     1XA   0 -0.15000 -0.15000 FUCW C14    14
   2    14 2    24 1    16 1     0 0     0 0     0 0    2.151600    3.976500   -0.722900     1XA   0 -0.15000 -0.15000 FUCW C15    15
   2    11 2    15 1    25 1     0 0     0 0     0 0    2.467300    3.653300    0.593800     1XA   0  0.21100  0.21100 FUCW C16    16
  43     3 1     0 0     0 0     0 0     0 0     0 0    4.768100    3.599700    5.858400     1XA   0  0.40000  0.40000 FUCW H21    17
  43     3 1     0 0     0 0     0 0     0 0     0 0    4.858700    4.476000    4.374700     1XA   0  0.40000  0.40000 FUCW H22    18
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.738800   -1.713200    4.181500     1XA   0  0.15000  0.15000 FUCW H8     19
  43    10 1     0 0     0 0     0 0     0 0     0 0    2.104500   -0.514300    5.981600     1XA   0  0.27000  0.27000 FUCW H9     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.057600    0.646800    0.822100     1XA   0  0.15000  0.15000 FUCW H12    21
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.460800    1.161000   -1.510500     1XA   0  0.15000  0.15000 FUCW H13    22
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.169400    3.318400   -2.522700     1XA   0  0.15000  0.15000 FUCW H14    23
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.471900    4.927400   -1.144200     1XA   0  0.15000  0.15000 FUCW H15    24
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.032200    4.355700    1.202300     1XA   0  0.15000  0.15000 FUCW H16    25
    8    [FUDPOJ,8,8,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   -0.737400    0.269800    1.972800     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16     4 1     5 1     0 0     0 0     0 0     0 0    0.839900   -1.801000    3.410400     1XA   0 -0.52670 -0.52670 UNCH O2      2
   2     1 2     4 1     6 1     0 0     0 0     0 0    0.473000    0.211900    1.974600     1XA   0  0.54120  0.54120 UNCH C1      3
   2     2 1     3 1     6 2     0 0     0 0     0 0    1.342800   -0.779100    2.638800     1XA   0  0.09110  0.09110 UNCH C2      4
  42     2 1     0 0     0 0     0 0     0 0     0 0   -0.131700   -1.698900    3.408100     1XA   0  0.45000  0.45000 UNCH H2      5
   2     3 1     4 2     7 1     0 0     0 0     0 0    1.344900   -0.778600    1.312300     1XA   0  0.09110  0.09110 UNCH C2G     6
  16     6 1     8 1     0 0     0 0     0 0     0 0    0.844300   -1.799900    0.538400     1XA   0 -0.52670 -0.52670 UNCH O2G     7
  42     7 1     0 0     0 0     0 0     0 0     0 0   -0.127400   -1.697800    0.537800     1XA   0  0.45000  0.45000 UNCH H2G     8
   12    [FUDXUX,12,12,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    1.578400    1.185600    1.952900     1XA   0 -0.55710 -0.55710 CHGB N1      1
  32     4 1     5 1     6 1     7 1     0 0     0 0    1.134400    4.586500    1.737800     1XA   0 -0.90600 -0.90600 CHGB N2      2
   1     1 3     4 1     0 0     0 0     0 0     0 0    1.895100    2.248800    1.619400     1XA   0  0.35710  0.35710 CHGB C1      3
   3     2 1     3 1     8 1     9 1     0 0     0 0    2.204100    3.636400    1.250400     1XA   0  0.70300  0.70300 CHGB C2      4
   3     2 1    10 1    11 1    12 1     0 0     0 0    1.065200    4.755000    3.217400     1XA   0  0.50300  0.50300 CHGB C3      5
  44     2 1     0 0     0 0     0 0     0 0     0 0    1.286200    5.506700    1.304800     1XA   0  0.45000  0.45000 CHGB H28     6
  44     2 1     0 0     0 0     0 0     0 0     0 0    0.217900    4.260000    1.397100     1XA   0  0.45000  0.45000 CHGB H29     7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.234000    3.753000    0.163000     1XA   0  0.00000  0.00000 CHGB H21     8
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.154900    3.977500    1.670400     1XA   0  0.00000  0.00000 CHGB H22     9
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.293000    5.500100    3.422000     1XA   0  0.00000  0.00000 CHGB H31    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.796900    3.797800    3.669300     1XA   0  0.00000  0.00000 CHGB H32    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.038000    5.106500    3.568600     1XA   0  0.00000  0.00000 CHGB H33    12
   20    [FUFDIT,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     6 1    13 1     0 0     0 0     0 0    6.510000    0.518800    1.408000     1XA   0 -0.73010 -0.73010 UNCH N1      1
   2     1 1     3 1     7 2     0 0     0 0     0 0    5.747100   -0.497200    1.879900     1XA   0  0.69000  0.69000 UNCH C2      2
  25     2 1     4 1    14 1     0 0     0 0     0 0    5.505600   -0.523000    3.218700     1XA   0 -0.49000 -0.49000 UNCH N3      3
   2     3 1     5 1     9 2     0 0     0 0     0 0    5.708100    0.534200    4.069300     1XA   0  0.56900  0.56900 UNCH C4      4
   3     4 1     6 1     8 1    10 1     0 0     0 0    6.840000    1.496600    3.685800     1XA   0  0.34100  0.34100 UNCH C5      5
   3     1 1     5 1    11 1    15 1     0 0     0 0    6.757900    1.718600    2.164100     1XA   0  0.58010  0.58010 UNCH C6      6
  15     2 2     0 0     0 0     0 0     0 0     0 0    5.276500   -1.334900    1.119200     1XA   0 -0.57000 -0.57000 UNCH O2      7
   3     5 1    16 1    17 1    18 1     0 0     0 0    8.169000    0.834600    4.068000     1XA   0  0.00000  0.00000 UNCH C7      8
  15     4 2     0 0     0 0     0 0     0 0     0 0    5.011900    0.675800    5.073700     1XA   0 -0.57000 -0.57000 UNCH O4      9
  16     5 1    19 1     0 0     0 0     0 0     0 0    6.777500    2.736500    4.392400     1XA   0 -0.68000 -0.68000 UNCH O5     10
  16     6 1    12 1     0 0     0 0     0 0     0 0    5.789800    2.718100    1.789300     1XA   0 -0.28000 -0.28000 UNCH O6     11
  16    11 1    20 1     0 0     0 0     0 0     0 0    4.463200    2.238800    2.158200     1XA   0 -0.40000 -0.40000 UNCH O8     12
  43     1 1     0 0     0 0     0 0     0 0     0 0    6.575500    0.564400    0.400100     1XA   0  0.37000  0.37000 UNCH H1     13
  43     3 1     0 0     0 0     0 0     0 0     0 0    4.777100   -1.166100    3.495600     1XA   0  0.37000  0.37000 UNCH H3     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.713700    2.117100    1.805800     1XA   0  0.00000  0.00000 UNCH H6     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.321700   -0.126200    3.565700     1XA   0  0.00000  0.00000 UNCH H71    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.211900    0.656400    5.149200     1XA   0  0.00000  0.00000 UNCH H72    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.013500    1.490300    3.826800     1XA   0  0.00000  0.00000 UNCH H73    18
  42    10 1     0 0     0 0     0 0     0 0     0 0    5.856200    3.052000    4.300200     1XA   0  0.40000  0.40000 UNCH H5     19
  42    12 1     0 0     0 0     0 0     0 0     0 0    4.113800    2.161300    1.249800     1XA   0  0.40000  0.40000 UNCH H8     20
   32    [FUGWIN,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    16 1    12 1     0 0     0 0     0 0     0 0    8.454200   16.932501   -3.474700     1XA   0 -0.56000 -0.56000 FUGW O1      1
  16    32 1    13 1     0 0     0 0     0 0     0 0    8.892300   19.779499   -2.154500     1XA   0 -0.68000 -0.68000 FUGW O2      2
  25    15 2     7 1     0 0     0 0     0 0     0 0    6.691800   19.205700   -5.732700     1XA   0 -0.70680 -0.70680 FUGW N1      3
  16    31 1    17 1     0 0     0 0     0 0     0 0    6.771400   15.081000   -2.250300     1XA   0 -0.68000 -0.68000 FUGW O3      4
  25    14 1     9 2     0 0     0 0     0 0     0 0    4.217800   15.384000   -6.061700     1XA   0 -0.62000 -0.62000 FUGW N2      5
  31    29 1    11 2     9 1     0 0     0 0     0 0    5.991000   15.853000   -4.551800     1XA   0 -0.12500 -0.12500 FUGW N3      6
  25     3 1    30 1    10 1     0 0     0 0     0 0    5.665500   18.734699   -6.474500     1XA   0  0.29960  0.29960 FUGW N4      7
  25    28 1    27 1    14 1     0 0     0 0     0 0    3.463000   16.903601   -7.667500     1XA   0 -0.90000 -0.90000 FUGW N5      8
   2     5 2     6 1    21 1     0 0     0 0     0 0    5.045700   15.066000   -5.045900     1XA   0  0.52100  0.52100 FUGW C1      9
   2     7 1    14 2    11 1     0 0     0 0     0 0    5.299700   17.454100   -6.158400     1XA   0 -0.15160 -0.15160 FUGW C2     10
   2     6 2    10 1    15 1     0 0     0 0     0 0    6.139300   17.092699   -5.120500     1XA   0  0.30700  0.30700 FUGW C3     11
   3     1 1    19 1    18 1    17 1     0 0     0 0    8.378900   16.915899   -2.034100     1XA   0  0.28000  0.28000 FUGW C4     12
   3     2 1    22 1    18 1    16 1     0 0     0 0    7.754400   19.086800   -2.670500     1XA   0  0.28000  0.28000 FUGW C5     13
   2     5 1     8 1    10 2     0 0     0 0     0 0    4.326700   16.595301   -6.646100     1XA   0  0.41000  0.41000 FUGW C6     14
   2     3 2    11 1    16 1     0 0     0 0     0 0    6.994100   18.193001   -4.908700     1XA   0  0.10780  0.10780 FUGW C7     15
   3     1 1    13 1    15 1    24 1     0 0     0 0    8.118800   18.275600   -3.925000     1XA   0  0.46100  0.46100 FUGW C8     16
   3     4 1    12 1    26 1    23 1     0 0     0 0    7.972900   15.518000   -1.572300     1XA   0  0.28000  0.28000 FUGW C9     17
   3    12 1    13 1    25 1    20 1     0 0     0 0    7.383600   18.007401   -1.675900     1XA   0  0.00000  0.00000 FUGW C10    18
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.374000   17.156500   -1.640600     1XA   0  0.00000  0.00000 FUGW H1     19
  41    18 1     0 0     0 0     0 0     0 0     0 0    6.353800   17.677401   -1.854300     1XA   0  0.00000  0.00000 FUGW H2     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.926400   14.089600   -4.588000     1XA   0  0.15000  0.15000 FUGW H3     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.953300   19.818100   -2.816300     1XA   0  0.00000  0.00000 FUGW H4     22
  41    17 1     0 0     0 0     0 0     0 0     0 0    8.753500   14.793600   -1.824500     1XA   0  0.00000  0.00000 FUGW H5     23
  41    16 1     0 0     0 0     0 0     0 0     0 0    9.010300   18.680500   -4.417800     1XA   0  0.00000  0.00000 FUGW H6     24
  41    18 1     0 0     0 0     0 0     0 0     0 0    7.482200   18.316000   -0.630900     1XA   0  0.00000  0.00000 FUGW H7     25
  41    17 1     0 0     0 0     0 0     0 0     0 0    7.795900   15.500400   -0.492200     1XA   0  0.00000  0.00000 FUGW H8     26
  43     8 1     0 0     0 0     0 0     0 0     0 0    2.925600   16.105301   -7.995800     1XA   0  0.40000  0.40000 FUGW H9     27
  43     8 1     0 0     0 0     0 0     0 0     0 0    3.740900   17.555099   -8.387900     1XA   0  0.40000  0.40000 FUGW H10    28
  44     6 1     0 0     0 0     0 0     0 0     0 0    6.563700   15.553800   -3.749700     1XA   0  0.45700  0.45700 FUGW H11    29
  43     7 1     0 0     0 0     0 0     0 0     0 0    5.255500   19.346001   -7.176200     1XA   0  0.27000  0.27000 FUGW H12    30
  42     4 1     0 0     0 0     0 0     0 0     0 0    6.463700   14.330100   -1.694000     1XA   0  0.40000  0.40000 FUGW H13    31
  42     2 1     0 0     0 0     0 0     0 0     0 0    9.059600   20.554300   -2.723400     1XA   0  0.40000  0.40000 FUGW H14    32
   12    [FUHFAP,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26    12 1     7 1     2 1     0 0     0 0     0 0    0.534300    1.369300    2.142800     1XA   0 -0.56000 -0.56000 FUHF N1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0   -0.769100    0.725000    2.222400     1XA   0 -0.18000 -0.18000 FUHF O1      2
   3     2 1     6 1     5 1     4 1     0 0     0 0   -1.757300    1.741700    2.343100     1XA   0  0.28000  0.28000 FUHF C1      3
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.745600    2.394700    1.464400     1XA   0  0.00000  0.00000 FUHF H1      4
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.737500    1.261500    2.406700     1XA   0  0.00000  0.00000 FUHF H2      5
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.596300    2.327400    3.253900     1XA   0  0.00000  0.00000 FUHF H3      6
  16     1 1     8 1     0 0     0 0     0 0     0 0    1.174500    0.894800    0.924100     1XA   0 -0.18000 -0.18000 FUHF O1B     7
   3     7 1    11 1    10 1     9 1     0 0     0 0    1.534400    2.029400    0.144300     1XA   0  0.28000  0.28000 FUHF C1B     8
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.240500    2.662800    0.690900     1XA   0  0.00000  0.00000 FUHF H1B     9
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.018800    1.677200   -0.770600     1XA   0  0.00000  0.00000 FUHF H2B    10
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.644000    2.603600   -0.131800     1XA   0  0.00000  0.00000 FUHF H3B    11
  43     1 1     0 0     0 0     0 0     0 0     0 0    1.055500    0.851400    2.855300     1XA   0  0.36000  0.36000 FUHF H4     12
   19    [FUHSEG,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     4 1     0 0     0 0     0 0     0 0     0 0    2.480300    4.674400    2.561700     1XA   0 -0.52000 -0.52000 UNCH O1      1
  15     4 2     0 0     0 0     0 0     0 0     0 0    0.315300    5.007100    2.629000     1XA   0 -0.52000 -0.52000 UNCH O2      2
  24     5 3     0 0     0 0     0 0     0 0     0 0    2.918900    1.449600    1.457400     1XA   0 -0.55710 -0.55710 UNCH N1      3
  31     1 1     2 2     6 1     0 0     0 0     0 0    1.319400    4.394800    2.235800     1XA   0  0.83560  0.83560 UNCH N2      4
   1     3 3     6 1     0 0     0 0     0 0     0 0    2.119700    2.291400    1.413500     1XA   0  0.49210  0.49210 UNCH C1      5
   2     4 1     5 1     7 2     0 0     0 0     0 0    1.121000    3.286500    1.323100     1XA   0  0.26940  0.26940 UNCH C2      6
   2     6 2     8 1    14 1     0 0     0 0     0 0    0.028100    3.295200    0.541800     1XA   0 -0.17840 -0.17840 UNCH C3      7
   2     7 1     9 2    13 1     0 0     0 0     0 0   -0.331600    2.234600   -0.407400     1XA   0  0.02840  0.02840 UNCH C4      8
   2     8 2    10 1    15 1     0 0     0 0     0 0    0.527500    1.845300   -1.442700     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     9 1    11 2    16 1     0 0     0 0     0 0    0.143800    0.842600   -2.336200     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 2    12 1    17 1     0 0     0 0     0 0   -1.101900    0.231400   -2.209100     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2    11 1    13 2    18 1     0 0     0 0     0 0   -1.968800    0.624400   -1.191700     1XA   0 -0.15000 -0.15000 UNCH C8     12
   2     8 1    12 2    19 1     0 0     0 0     0 0   -1.587700    1.625800   -0.296300     1XA   0 -0.15000 -0.15000 UNCH C9     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.692600    4.111000    0.589200     1XA   0  0.15000  0.15000 UNCH H3     14
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.500100    2.313600   -1.577200     1XA   0  0.15000  0.15000 UNCH H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.817600    0.539200   -3.134100     1XA   0  0.15000  0.15000 UNCH H6     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.398200   -0.549400   -2.905500     1XA   0  0.15000  0.15000 UNCH H7     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.942800    0.150500   -1.095700     1XA   0  0.15000  0.15000 UNCH H8     18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -2.281400    1.918000    0.489700     1XA   0  0.15000  0.15000 UNCH H9     19
   33    [FULRAF,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    10 1     5 1     2 1     0 0     0 0     0 0    5.233500    4.853800    8.857300     1XA   0  0.31400  0.31400 FULR N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    4.305200    4.546000    7.917300     1XA   0 -0.70680 -0.70680 FULR N2      2
   2     2 2     6 1     4 1     0 0     0 0     0 0    4.960800    3.653500    7.173800     1XA   0  0.44000  0.44000 FULR C3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    6.222300    3.346100    7.603500     1XA   0 -0.56530 -0.56530 FULR N4      4
   2     1 1     4 2     9 1     0 0     0 0     0 0    6.376200    4.110900    8.662100     1XA   0  0.27050  0.27050 FULR C5      5
   2     3 1     8 1     7 2     0 0     0 0     0 0    4.331000    3.105100    5.959300     1XA   0  0.78480  0.78480 FULR C6      6
  31     6 2    20 1    19 1     0 0     0 0     0 0    3.162500    3.601500    5.605500     1XA   0 -0.75440 -0.75440 FULR N7      7
  25     6 1    22 1    21 1     0 0     0 0     0 0    4.984300    2.168000    5.308500     1XA   0 -0.75440 -0.75440 FULR N8      8
  25     5 1    24 1    23 1     0 0     0 0     0 0    7.478700    4.214300    9.418500     1XA   0 -0.88400 -0.88400 FULR N9      9
   3     1 1    25 1    15 1    11 1     0 0     0 0    5.001100    5.950100    9.792300     1XA   0  0.53560  0.53560 FULR C1_    10
   3    10 1    26 1    16 1    12 1     0 0     0 0    5.490000    7.287800    9.238700     1XA   0  0.28000  0.28000 FULR C2_    11
   3    11 1    27 1    17 1    13 1     0 0     0 0    4.263100    7.798000    8.500400     1XA   0  0.28000  0.28000 FULR C3_    12
   3    12 1    28 1    15 1    14 1     0 0     0 0    3.110600    7.290800    9.368100     1XA   0  0.28000  0.28000 FULR C4_    13
   3    13 1    30 1    29 1    18 1     0 0     0 0    1.835200    6.984200    8.567900     1XA   0  0.28000  0.28000 FULR C5_    14
  16    10 1    13 1     0 0     0 0     0 0     0 0    3.567600    6.075700   10.009100     1XA   0 -0.56000 -0.56000 FULR O1_    15
  16    11 1    31 1     0 0     0 0     0 0     0 0    5.820500    8.185000   10.309800     1XA   0 -0.68000 -0.68000 FULR O2_    16
  16    12 1    32 1     0 0     0 0     0 0     0 0    4.282600    9.212600    8.359000     1XA   0 -0.68000 -0.68000 FULR O3_    17
  16    14 1    33 1     0 0     0 0     0 0     0 0    2.041700    5.889800    7.660100     1XA   0 -0.68000 -0.68000 FULR O5_    18
  44     7 1     0 0     0 0     0 0     0 0     0 0    2.647300    3.300500    4.793400     1XA   0  0.45000  0.45000 FULR H71    19
  44     7 1     0 0     0 0     0 0     0 0     0 0    2.762000    4.345600    6.186800     1XA   0  0.45000  0.45000 FULR H72    20
  43     8 1     0 0     0 0     0 0     0 0     0 0    5.888100    1.878100    5.678100     1XA   0  0.45000  0.45000 FULR H81    21
  43     8 1     0 0     0 0     0 0     0 0     0 0    4.633400    1.739000    4.465900     1XA   0  0.45000  0.45000 FULR H82    22
  43     9 1     0 0     0 0     0 0     0 0     0 0    8.202000    3.513100    9.261500     1XA   0  0.40000  0.40000 FULR H91    23
  43     9 1     0 0     0 0     0 0     0 0     0 0    7.435400    4.474400   10.401300     1XA   0  0.40000  0.40000 FULR H92    24
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.460600    5.681000   10.748300     1XA   0  0.00000  0.00000 FULR H1_    25
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.373700    7.206200    8.597500     1XA   0  0.00000  0.00000 FULR H2_    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.226200    7.358800    7.497500     1XA   0  0.00000  0.00000 FULR H3_    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.867600    8.014300   10.155400     1XA   0  0.00000  0.00000 FULR H4_    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.502400    7.854200    7.994700     1XA   0  0.00000  0.00000 FULR H51_   29
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.032100    6.680400    9.246900     1XA   0  0.00000  0.00000 FULR H52_   30
  42    16 1     0 0     0 0     0 0     0 0     0 0    6.244600    8.965200    9.901100     1XA   0  0.40000  0.40000 FULR H21_   31
  42    17 1     0 0     0 0     0 0     0 0     0 0    4.229500    9.605700    9.251000     1XA   0  0.40000  0.40000 FULR H31_   32
  42    18 1     0 0     0 0     0 0     0 0     0 0    2.561400    5.246300    8.192900     1XA   0  0.40000  0.40000 FULR H50    33
   19    [FUNSIQ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 2     7 2     8 1    11 1     0 0     0 0   12.197000    1.531400    3.309000     1XA   0  1.34480  1.34480 FUNS S1      1
  15    10 2     0 0     0 0     0 0     0 0     0 0   10.791600    3.687100    1.597500     1XA   0 -0.57000 -0.57000 FUNS O1      2
  16    10 1    12 1     0 0     0 0     0 0     0 0    9.155500    3.956100    3.157400     1XA   0 -0.43000 -0.43000 FUNS O2      3
  18     9 1     0 0     0 0     0 0     0 0     0 0    9.051800    0.617600    4.272500     1XA   0 -0.52000 -0.52000 FUNS O3      4
  15     9 2     0 0     0 0     0 0     0 0     0 0    9.275200    0.817400    2.107300     1XA   0 -0.52000 -0.52000 FUNS O4      5
  15     1 2     0 0     0 0     0 0     0 0     0 0   12.300700    1.056600    1.934100     1XA   0 -0.81670 -0.81670 FUNS O5      6
  15     1 2     0 0     0 0     0 0     0 0     0 0   12.279600    0.471900    4.316200     1XA   0 -0.81670 -0.81670 FUNS O6      7
  18     1 1     0 0     0 0     0 0     0 0     0 0   13.044000    2.683500    3.628300     1XA   0 -0.81670 -0.81670 FUNS O7      8
  31     4 1     5 2    11 1     0 0     0 0     0 0    9.612400    1.097500    3.269500     1XA   0  0.79980  0.79980 FUNS N1      9
   2     2 2     3 1    11 1     0 0     0 0     0 0   10.256500    3.305400    2.628400     1XA   0  0.65900  0.65900 FUNS C1     10
   3     1 1     9 1    10 1    14 1     0 0     0 0   10.597900    2.161100    3.508200     1XA   0  0.40640  0.40640 FUNS C2     11
   3     3 1    13 1    15 1    16 1     0 0     0 0    8.710400    5.080600    2.388500     1XA   0  0.28000  0.28000 FUNS C3     12
   3    12 1    17 1    18 1    19 1     0 0     0 0    7.500300    5.676300    3.081300     1XA   0  0.00000  0.00000 FUNS C4     13
  41    11 1     0 0     0 0     0 0     0 0     0 0   10.514200    2.481200    4.554300     1XA   0  0.00000  0.00000 FUNS H1     14
  41    12 1     0 0     0 0     0 0     0 0     0 0    8.434100    4.753700    1.379800     1XA   0  0.00000  0.00000 FUNS H2     15
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.508700    5.828900    2.331500     1XA   0  0.00000  0.00000 FUNS H3     16
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.121800    6.541700    2.530300     1XA   0  0.00000  0.00000 FUNS H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.754200    5.988600    4.099700     1XA   0  0.00000  0.00000 FUNS H5     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.700400    4.933300    3.166300     1XA   0  0.00000  0.00000 FUNS H6     19
   25    [FUNXOB,25,25,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   11.126700    0.101700    1.427100     1XA   0 -0.28000 -0.28000 UNCH O1      1
   2     1 1     3 2    16 1     0 0     0 0     0 0    9.958300    0.792100    1.478500     1XA   0 -0.01000 -0.01000 UNCH C1      2
   2     2 2     4 1     6 1     0 0     0 0     0 0   10.131100    2.092300    1.044800     1XA   0 -0.08600 -0.08600 UNCH C2      3
   2     3 1     5 2    17 1     0 0     0 0     0 0   11.521400    2.196900    0.739600     1XA   0 -0.15000 -0.15000 UNCH C3      4
   2     1 1     4 2    18 1     0 0     0 0     0 0   12.074300    0.962200    0.978400     1XA   0 -0.01000 -0.01000 UNCH C4      5
   2     3 1     7 2     8 1     0 0     0 0     0 0    9.138300    3.153000    0.963700     1XA   0  0.56980  0.56980 UNCH C5      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    9.464700    4.334600    0.881500     1XA   0 -0.57000 -0.57000 UNCH O2      7
   2     6 1     9 2    13 1     0 0     0 0     0 0    7.690700    2.824400    0.994500     1XA   0  0.08620  0.08620 UNCH C6      8
   2     8 2    10 1    19 1     0 0     0 0     0 0    6.841000    3.626300    1.765400     1XA   0 -0.15000 -0.15000 UNCH C7      9
   2     9 1    11 2    20 1     0 0     0 0     0 0    5.467500    3.361500    1.809800     1XA   0 -0.15000 -0.15000 UNCH C8     10
   2    10 2    12 1    14 1     0 0     0 0     0 0    4.934600    2.303000    1.072700     1XA   0  0.08250  0.08250 UNCH C9     11
   2    11 1    13 2    21 1     0 0     0 0     0 0    5.784000    1.519100    0.285500     1XA   0 -0.15000 -0.15000 UNCH C10    12
   2     8 1    12 2    22 1     0 0     0 0     0 0    7.156200    1.778700    0.235900     1XA   0 -0.15000 -0.15000 UNCH C11    13
  16    11 1    15 1     0 0     0 0     0 0     0 0    3.618200    1.936700    1.027600     1XA   0 -0.36250 -0.36250 UNCH O3     14
   3    14 1    23 1    24 1    25 1     0 0     0 0    2.706300    2.713800    1.794100     1XA   0  0.28000  0.28000 UNCH C12    15
  41     2 1     0 0     0 0     0 0     0 0     0 0    9.112800    0.227000    1.847400     1XA   0  0.15000  0.15000 UNCH H1     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   12.043300    3.076600    0.386900     1XA   0  0.15000  0.15000 UNCH H2     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   13.073100    0.557200    0.891000     1XA   0  0.15000  0.15000 UNCH H3     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.245900    4.462000    2.333700     1XA   0  0.15000  0.15000 UNCH H4     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.844500    4.003500    2.424000     1XA   0  0.15000  0.15000 UNCH H5     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.368100    0.703900   -0.303000     1XA   0  0.15000  0.15000 UNCH H6     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.784900    1.171700   -0.410500     1XA   0  0.15000  0.15000 UNCH H7     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.938100    2.653800    2.862600     1XA   0  0.00000  0.00000 UNCH H8     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.687700    3.753300    1.450500     1XA   0  0.00000  0.00000 UNCH H9     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.705500    2.296500    1.646700     1XA   0  0.00000  0.00000 UNCH H10    25
   30    [FUPJUV,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31    10 1     3 2     2 1     0 0     0 0     0 0    2.108000    1.711500    6.030700     1XA   0  1.09100  1.09100 FUPJ N1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0    2.980400    1.711500    6.938700     1XA   0 -0.63300 -0.63300 FUPJ O1      2
  25     1 2     4 1     0 0     0 0     0 0     0 0    2.426300    1.711500    4.763600     1XA   0 -0.79400 -0.79400 FUPJ N2      3
  25     3 1    11 1     5 1     0 0     0 0     0 0    1.244800    1.711500    4.093100     1XA   0  0.56060  0.56060 FUPJ N3      4
   2     4 1    10 1     6 2     0 0     0 0     0 0    0.185800    1.711500    4.973700     1XA   0 -0.15160 -0.15160 FUPJ C1      5
   2     5 2    17 1     7 1     0 0     0 0     0 0   -1.207300    1.711500    4.825200     1XA   0 -0.15000 -0.15000 FUPJ C2      6
   2     6 1    18 1     8 2     0 0     0 0     0 0   -1.973900    1.711500    5.999200     1XA   0 -0.15000 -0.15000 FUPJ C3      7
   2     7 2    19 1     9 1     0 0     0 0     0 0   -1.376100    1.711500    7.264000     1XA   0 -0.15000 -0.15000 FUPJ C4      8
   2     8 1    20 1    10 2     0 0     0 0     0 0    0.015600    1.711500    7.403400     1XA   0 -0.15000 -0.15000 FUPJ C5      9
   2     1 1     5 1     9 2     0 0     0 0     0 0    0.769600    1.711500    6.224800     1XA   0 -0.08200 -0.08200 FUPJ C6     10
   2     4 1    13 1    12 2     0 0     0 0     0 0    1.197300    1.711500    2.679600     1XA   0  0.72900  0.72900 FUPJ C7     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    0.131600    1.711500    2.082300     1XA   0 -0.57000 -0.57000 FUPJ O2     12
  16    11 1    14 1     0 0     0 0     0 0     0 0    2.451400    1.711500    2.163300     1XA   0 -0.43000 -0.43000 FUPJ O3     13
   3    13 1    26 1    16 1    15 1     0 0     0 0    2.660200    1.711500    0.729800     1XA   0  0.28000  0.28000 FUPJ C8     14
   3    14 1    27 1    25 1    24 1     0 0     0 0    4.185900    1.711500    0.554300     1XA   0  0.00000  0.00000 FUPJ C9     15
   3    14 1    23 1    22 1    21 1     0 0     0 0    2.090800    0.442000    0.087300     1XA   0  0.00000  0.00000 FUPJ C10    16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.686500    1.711500    3.849600     1XA   0  0.15000  0.15000 FUPJ H1     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -3.060400    1.711500    5.923400     1XA   0  0.15000  0.15000 FUPJ H2     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.003500    1.711500    8.153600     1XA   0  0.15000  0.15000 FUPJ H3     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.484900    1.711500    8.383500     1XA   0  0.15000  0.15000 FUPJ H4     20
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.382000    0.363100   -0.965600     1XA   0  0.00000  0.00000 FUPJ H5     21
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.443000   -0.451900    0.614300     1XA   0  0.00000  0.00000 FUPJ H6     22
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.997600    0.419400    0.127800     1XA   0  0.00000  0.00000 FUPJ H7     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.633400    2.589100    1.035400     1XA   0  0.00000  0.00000 FUPJ H8     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.474100    1.711500   -0.502100     1XA   0  0.00000  0.00000 FUPJ H9     25
   3    14 1    30 1    29 1    28 1     0 0     0 0    2.090800    2.981000    0.087300     1XA   0  0.00000  0.00000 FUPJ C10C   26
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.633400    0.833900    1.035400     1XA   0  0.00000  0.00000 FUPJ H8C    27
  41    26 1     0 0     0 0     0 0     0 0     0 0    2.382000    3.059900   -0.965600     1XA   0  0.00000  0.00000 FUPJ H5C    28
  41    26 1     0 0     0 0     0 0     0 0     0 0    2.443000    3.874900    0.614300     1XA   0  0.00000  0.00000 FUPJ H6C    29
  41    26 1     0 0     0 0     0 0     0 0     0 0    0.997600    3.003600    0.127800     1XA   0  0.00000  0.00000 FUPJ H7C    30
   21    [FUPKIK,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2     8 1     0 0     0 0     0 0     0 0    3.547100    3.224800    0.073800     1XA   0 -0.22720 -0.22720 UNCH N1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0    2.410400    2.540900    0.143400     1XA   0 -0.41800 -0.41800 UNCH N2      2
  25     2 1     9 1    10 1     0 0     0 0     0 0    2.685100    1.389200    0.772300     1XA   0  0.70860  0.70860 UNCH N3      3
   2     5 2     9 1    15 1     0 0     0 0     0 0    4.775200    0.232600    1.646700     1XA   0 -0.15000 -0.15000 UNCH C1      4
   2     4 2     6 1    16 1     0 0     0 0     0 0    6.144600    0.488700    1.782800     1XA   0 -0.15000 -0.15000 UNCH C2      5
   2     5 1     7 2    17 1     0 0     0 0     0 0    6.706800    1.694600    1.351700     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     6 2     8 1    18 1     0 0     0 0     0 0    5.914900    2.690800    0.764000     1XA   0 -0.15000 -0.15000 UNCH C4      7
   2     1 1     7 1     9 2     0 0     0 0     0 0    4.541900    2.450600    0.618000     1XA   0  0.22720  0.22720 UNCH C5      8
   2     3 1     4 1     8 2     0 0     0 0     0 0    4.010700    1.245300    1.061000     1XA   0 -0.15160 -0.15160 UNCH C6      9
  16     3 1    11 1     0 0     0 0     0 0     0 0    1.706900    0.431800    0.882100     1XA   0 -0.32270 -0.32270 UNCH O1     10
  49    10 1    12 2    13 2    14 1     0 0     0 0    0.828400    0.521600    2.241200     1XA   0  1.37850  1.37850 UNCH S1     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    1.580300    1.196000    3.278600     1XA   0 -0.65000 -0.65000 UNCH O2     12
  15    11 2     0 0     0 0     0 0     0 0     0 0    0.241800   -0.782600    2.474200     1XA   0 -0.65000 -0.65000 UNCH O3     13
   3    11 1    19 1    20 1    21 1     0 0     0 0   -0.454600    1.607000    1.653800     1XA   0  0.10520  0.10520 UNCH C7     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.335100   -0.698300    1.989700     1XA   0  0.15000  0.15000 UNCH H1     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.784600   -0.265500    2.238500     1XA   0  0.15000  0.15000 UNCH H2     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.774800    1.863600    1.473900     1XA   0  0.15000  0.15000 UNCH H3     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.349900    3.625200    0.425800     1XA   0  0.15000  0.15000 UNCH H4     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.208900    1.688700    2.439600     1XA   0  0.00000  0.00000 UNCH H5     19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.033300    2.591200    1.447200     1XA   0  0.00000  0.00000 UNCH H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.899700    1.173700    0.756300     1XA   0  0.00000  0.00000 UNCH H7     21
   32    [FUPKOQ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    11 1     5 1     2 1     0 0     0 0     0 0    5.843100    3.151200    3.758600     1XA   0  0.56060  0.56060 FUPK N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    4.953200    2.737900    2.824700     1XA   0 -0.79400 -0.79400 FUPK N2      2
  31     2 2    10 1     4 1     0 0     0 0     0 0    4.116500    1.955900    3.460000     1XA   0  1.09100  1.09100 FUPK N3      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    4.430700    1.824800    4.768200     1XA   0 -0.08200 -0.08200 FUPK C1      4
   2     1 1     4 2     6 1     0 0     0 0     0 0    5.556900    2.593600    4.984300     1XA   0 -0.15160 -0.15160 FUPK C2      5
   2     5 1    23 1     7 2     0 0     0 0     0 0    6.145900    2.674100    6.252700     1XA   0 -0.15000 -0.15000 FUPK C3      6
   2     6 2    24 1     8 1     0 0     0 0     0 0    5.541700    1.941100    7.283800     1XA   0 -0.15000 -0.15000 FUPK C4      7
   2     7 1    25 1     9 2     0 0     0 0     0 0    4.400500    1.163800    7.058200     1XA   0 -0.15000 -0.15000 FUPK C5      8
   2     4 1     8 2    26 1     0 0     0 0     0 0    3.818200    1.089400    5.788600     1XA   0 -0.15000 -0.15000 FUPK C6      9
  18     3 1     0 0     0 0     0 0     0 0     0 0    3.150900    1.398500    2.875600     1XA   0 -0.63300 -0.63300 FUPK O1     10
   2     1 1    13 1    12 2     0 0     0 0     0 0    6.891400    4.017100    3.435900     1XA   0  0.57900  0.57900 FUPK C7     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    7.725300    4.375300    4.253300     1XA   0 -0.57000 -0.57000 FUPK O2     12
   2    11 1    20 2    14 1     0 0     0 0     0 0    6.867000    4.463900    2.000400     1XA   0  0.53600  0.53600 FUPK C8     13
   2    13 1    18 1    15 2     0 0     0 0     0 0    6.013900    5.585600    1.631500     1XA   0  0.14120  0.14120 FUPK C9     14
   2    14 2    27 1    16 1     0 0     0 0     0 0    5.867400    6.092900    0.353200     1XA   0 -0.11000 -0.11000 FUPK C10    15
  49    15 1    17 1     0 0     0 0     0 0     0 0    4.761500    7.399400    0.361700     1XA   0 -0.08000 -0.08000 FUPK S1     16
   2    16 1    19 1    18 2     0 0     0 0     0 0    4.549200    7.198900    2.051700     1XA   0  0.46210  0.46210 FUPK C11    17
  25    14 1    17 2     0 0     0 0     0 0     0 0    5.252500    6.239000    2.598400     1XA   0 -0.56530 -0.56530 FUPK N4     18
  25    17 1    29 1    28 1     0 0     0 0     0 0    3.727100    7.994600    2.753400     1XA   0 -0.88400 -0.88400 FUPK N5     19
  25    13 2    21 1     0 0     0 0     0 0     0 0    7.598800    3.903100    1.077800     1XA   0 -0.51300 -0.51300 FUPK N6     20
  16    20 1    22 1     0 0     0 0     0 0     0 0    8.350000    2.840600    1.605800     1XA   0 -0.21700 -0.21700 FUPK O3     21
   3    21 1    32 1    31 1    30 1     0 0     0 0    9.122800    2.269400    0.555300     1XA   0  0.28000  0.28000 FUPK C12    22
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.031800    3.275000    6.442400     1XA   0  0.15000  0.15000 FUPK H1     23
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.971700    1.979100    8.283700     1XA   0  0.15000  0.15000 FUPK H2     24
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.958600    0.608300    7.883500     1XA   0  0.15000  0.15000 FUPK H3     25
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.932000    0.487200    5.608000     1XA   0  0.15000  0.15000 FUPK H4     26
  41    15 1     0 0     0 0     0 0     0 0     0 0    6.342200    5.760700   -0.559600     1XA   0  0.15000  0.15000 FUPK H5     27
  43    19 1     0 0     0 0     0 0     0 0     0 0    3.505000    8.899900    2.357000     1XA   0  0.40000  0.40000 FUPK H6     28
  43    19 1     0 0     0 0     0 0     0 0     0 0    3.888000    8.015800    3.754000     1XA   0  0.40000  0.40000 FUPK H7     29
  41    22 1     0 0     0 0     0 0     0 0     0 0    8.466000    1.881800   -0.229400     1XA   0  0.00000  0.00000 FUPK H8     30
  41    22 1     0 0     0 0     0 0     0 0     0 0    9.707400    1.442600    0.967000     1XA   0  0.00000  0.00000 FUPK H9     31
  41    22 1     0 0     0 0     0 0     0 0     0 0    9.808000    3.015300    0.141100     1XA   0  0.00000  0.00000 FUPK H10    32
   19    [FUPTOZ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     8 1    14 1     0 0     0 0     0 0     0 0   -1.164000    9.866200    9.329200     1XA   0 -0.56000 -0.56000 UNCH O1      1
  49     4 1    14 1     0 0     0 0     0 0     0 0   -0.739200    8.350500    7.086100     1XA   0 -0.33100 -0.33100 UNCH S1      2
  49     4 1     8 1     0 0     0 0     0 0     0 0    0.899600    8.082800    9.595300     1XA   0 -0.33100 -0.33100 UNCH S2      3
   2     2 1     3 1     5 2     0 0     0 0     0 0    0.575200    7.560400    7.947400     1XA   0  0.20200  0.20200 UNCH C1      4
   2     4 2     6 1     7 1     0 0     0 0     0 0    1.311100    6.584800    7.362700     1XA   0  0.28000  0.28000 UNCH C2      5
  57     5 1     0 0     0 0     0 0     0 0     0 0    1.034300    6.022500    5.735300     1XA   0 -0.14000 -0.14000 UNCH CL1     6
  57     5 1     0 0     0 0     0 0     0 0     0 0    2.627700    5.768800    8.164100     1XA   0 -0.14000 -0.14000 UNCH CL2     7
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.264400    9.807400    9.511100     1XA   0  0.51000  0.51000 UNCH C3      8
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.719100   10.275700    8.627800     1XA   0  0.00000  0.00000 UNCH H1      9
   3     8 1    11 1    12 1    13 1     0 0     0 0    0.681300   10.687600   10.743200     1XA   0  0.87000  0.87000 UNCH C4     10
  57    10 1     0 0     0 0     0 0     0 0     0 0    0.091700   12.380800   10.514900     1XA   0 -0.29000 -0.29000 UNCH CL3    11
  57    10 1     0 0     0 0     0 0     0 0     0 0   -0.023400   10.068900   12.277000     1XA   0 -0.29000 -0.29000 UNCH CL4    12
  57    10 1     0 0     0 0     0 0     0 0     0 0    2.470400   10.781500   10.922200     1XA   0 -0.29000 -0.29000 UNCH CL5    13
   3     1 1     2 1    15 1    16 1     0 0     0 0   -1.788700    8.859400    8.508800     1XA   0  0.51000  0.51000 UNCH C5     14
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.927300    7.972000    9.140900     1XA   0  0.00000  0.00000 UNCH H2     15
   3    14 1    17 1    18 1    19 1     0 0     0 0   -3.226000    9.332000    8.087400     1XA   0  0.87000  0.87000 UNCH C6     16
  57    16 1     0 0     0 0     0 0     0 0     0 0   -4.202100    9.714500    9.559700     1XA   0 -0.29000 -0.29000 UNCH CL6    17
  57    16 1     0 0     0 0     0 0     0 0     0 0   -3.172400   10.813700    7.070800     1XA   0 -0.29000 -0.29000 UNCH CL7    18
  57    16 1     0 0     0 0     0 0     0 0     0 0   -4.116600    8.046900    7.194500     1XA   0 -0.29000 -0.29000 UNCH CL8    19
   33    [FUPZEV,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1    16 1     0 0     0 0     0 0     0 0   -1.294100    2.234900   -0.484600     1XA   0 -0.65790 -0.65790 UNCH O1      1
  16    10 1    11 1     0 0     0 0     0 0     0 0    0.023400    0.637400    2.400300     1XA   0 -0.40790 -0.40790 UNCH O2      2
  15    11 2     0 0     0 0     0 0     0 0     0 0    1.904500    1.588500    3.317700     1XA   0 -0.57000 -0.57000 UNCH O3      3
   3     1 1     5 1     8 1    10 1     0 0     0 0   -1.593400    1.943200    0.900300     1XA   0  0.37390  0.37390 UNCH C1      4
   2     4 1     6 2    13 1     0 0     0 0     0 0   -2.607400    0.855300    1.055300     1XA   0 -0.25420 -0.25420 UNCH C2      5
   2     5 2     7 1    17 1     0 0     0 0     0 0   -3.726800    1.334000    1.614300     1XA   0 -0.28820 -0.28820 UNCH C3      6
   3     6 1     8 1    18 1    19 1     0 0     0 0   -3.640200    2.785700    1.967200     1XA   0  0.13820  0.13820 UNCH C4      7
   3     4 1     7 1     9 1    20 1     0 0     0 0   -2.173200    3.148700    1.705600     1XA   0  0.00000  0.00000 UNCH C5      8
   3     8 1    10 1    14 1    15 1     0 0     0 0   -1.070300    2.938900    2.804600     1XA   0  0.00000  0.00000 UNCH C6      9
   3     2 1     4 1     9 1    21 1     0 0     0 0   -0.352600    1.924800    1.852600     1XA   0  0.25790  0.25790 UNCH C7     10
   2     2 1     3 2    12 1     0 0     0 0     0 0    1.186100    0.622600    3.105800     1XA   0  0.65900  0.65900 UNCH C8     11
   3    11 1    22 1    23 1    24 1     0 0     0 0    1.461100   -0.762700    3.604100     1XA   0  0.06100  0.06100 UNCH C9     12
   3     5 1    25 1    26 1    27 1     0 0     0 0   -2.359600   -0.525100    0.563300     1XA   0  0.13820  0.13820 UNCH C10    13
   3     9 1    28 1    29 1    30 1     0 0     0 0   -0.257900    4.219100    3.031900     1XA   0  0.00000  0.00000 UNCH C11    14
   3     9 1    31 1    32 1    33 1     0 0     0 0   -1.530300    2.363400    4.146200     1XA   0  0.00000  0.00000 UNCH C12    15
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.165200    2.346400   -0.902500     1XA   0  0.40000  0.40000 UNCH H1     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.615300    0.744500    1.801600     1XA   0  0.15000  0.15000 UNCH H2     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -3.936000    2.973700    3.002300     1XA   0  0.00000  0.00000 UNCH H3     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -4.304600    3.357600    1.310200     1XA   0  0.00000  0.00000 UNCH H4     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.090800    4.110100    1.180700     1XA   0  0.00000  0.00000 UNCH H5     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.508300    2.366500    1.327700     1XA   0  0.00000  0.00000 UNCH H6     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.538400   -1.452200    2.759700     1XA   0  0.00000  0.00000 UNCH H7     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.410400   -0.770900    4.147200     1XA   0  0.00000  0.00000 UNCH H8     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.665700   -1.075300    4.285300     1XA   0  0.00000  0.00000 UNCH H9     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.255800   -1.147500    0.655700     1XA   0  0.00000  0.00000 UNCH H10    25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.560200   -1.007300    1.132200     1XA   0  0.00000  0.00000 UNCH H11    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -2.071900   -0.510800   -0.492500     1XA   0  0.00000  0.00000 UNCH H12    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.613400    4.025000    3.666000     1XA   0  0.00000  0.00000 UNCH H13    28
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.869000    4.984100    3.523400     1XA   0  0.00000  0.00000 UNCH H14    29
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.106100    4.640400    2.088200     1XA   0  0.00000  0.00000 UNCH H15    30
  41    15 1     0 0     0 0     0 0     0 0     0 0   -2.074000    1.421200    4.028600     1XA   0  0.00000  0.00000 UNCH H16    31
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.675100    2.165800    4.801600     1XA   0  0.00000  0.00000 UNCH H17    32
  41    15 1     0 0     0 0     0 0     0 0     0 0   -2.186300    3.067900    4.668700     1XA   0  0.00000  0.00000 UNCH H18    33
    8    [FUSPEO,8,8,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    1.844700    3.245800    8.120100     1XA   0 -0.57000 -0.57000 FUSP O6      1
   2     1 2     6 1     3 1     0 0     0 0     0 0    1.360900    3.498500    7.020300     1XA   0  0.49560  0.49560 FUSP C1      2
   2     2 1     7 1     4 2     0 0     0 0     0 0    2.034500    3.149600    5.756300     1XA   0 -0.13560 -0.13560 FUSP C2      3
   2     3 2     8 1     5 1     0 0     0 0     0 0    1.472200    3.443200    4.570800     1XA   0 -0.30000 -0.30000 FUSP C3      4
  18     4 1     0 0     0 0     0 0     0 0     0 0    1.880500    3.232200    3.401100     1XA   0 -0.85000 -0.85000 FUSP O7      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.386900    4.005000    6.922600     1XA   0  0.06000  0.06000 FUSP H1      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.992600    2.651400    5.823900     1XA   0  0.15000  0.15000 FUSP H2      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.505500    3.945800    4.643200     1XA   0  0.15000  0.15000 FUSP H3      8
   25    [FUTCEC,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     4 1     7 1     0 0     0 0     0 0    7.355100    1.412300    6.687500     1XA   0 -0.16800 -0.16800 UNCH N1      1
  26     1 1     3 1    14 1     0 0     0 0     0 0    8.301900    1.870200    5.759900     1XA   0 -0.57860 -0.57860 UNCH N2      2
   3     2 1     4 1     5 1     6 1     0 0     0 0    7.764400    0.856400    4.805000     1XA   0  0.26260  0.26260 UNCH C1      3
   2     1 1     3 1    13 2     0 0     0 0     0 0    6.759100    0.492400    5.904300     1XA   0  0.57700  0.57700 UNCH C2      4
   3     3 1    15 1    16 1    17 1     0 0     0 0    8.792500   -0.222000    4.490400     1XA   0  0.00000  0.00000 UNCH C3      5
   3     3 1    18 1    19 1    20 1     0 0     0 0    7.162600    1.491000    3.558800     1XA   0  0.00000  0.00000 UNCH C4      6
   2     1 1     8 2    12 1     0 0     0 0     0 0    7.148700    1.857200    7.991600     1XA   0  0.11700  0.11700 UNCH C5      7
   2     7 2     9 1    21 1     0 0     0 0     0 0    7.978400    2.840500    8.546400     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     8 1    10 2    22 1     0 0     0 0     0 0    7.770500    3.292600    9.852400     1XA   0 -0.15000 -0.15000 UNCH C7      9
   2     9 2    11 1    23 1     0 0     0 0     0 0    6.732000    2.764600   10.616000     1XA   0 -0.15000 -0.15000 UNCH C8     10
   2    10 1    12 2    24 1     0 0     0 0     0 0    5.903800    1.783200   10.076100     1XA   0 -0.15000 -0.15000 UNCH C9     11
   2     7 1    11 2    25 1     0 0     0 0     0 0    6.112100    1.330400    8.770200     1XA   0 -0.15000 -0.15000 UNCH C10    12
  15     4 2     0 0     0 0     0 0     0 0     0 0    5.831800   -0.272000    6.036600     1XA   0 -0.57000 -0.57000 UNCH O1     13
  43     2 1     0 0     0 0     0 0     0 0     0 0    8.047100    2.834100    5.530500     1XA   0  0.36000  0.36000 UNCH H1     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    8.331400   -1.044600    3.932700     1XA   0  0.00000  0.00000 UNCH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.230900   -0.647300    5.400700     1XA   0  0.00000  0.00000 UNCH H3     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.611000    0.178100    3.881600     1XA   0  0.00000  0.00000 UNCH H4     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.638600    0.740000    2.957300     1XA   0  0.00000  0.00000 UNCH H5     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.938900    1.941500    2.930400     1XA   0  0.00000  0.00000 UNCH H6     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.437900    2.274700    3.808400     1XA   0  0.00000  0.00000 UNCH H7     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.803500    3.256800    7.974700     1XA   0  0.15000  0.15000 UNCH H8     21
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.423100    4.053000   10.273700     1XA   0  0.15000  0.15000 UNCH H9     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.570500    3.114000   11.632600     1XA   0  0.15000  0.15000 UNCH H10    23
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.094700    1.365600   10.670000     1XA   0  0.15000  0.15000 UNCH H11    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.451400    0.562200    8.374700     1XA   0  0.15000  0.15000 UNCH H12    25
    9    [FUTZEZ,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     4 1     5 1     8 1     0 0     0 0    5.333600    1.890300    1.255100     1XA   0  0.89740  0.89740 UNCH SI1     1
  16     1 1     3 1     0 0     0 0     0 0     0 0    3.850400    1.890300    0.503000     1XA   0 -0.57740 -0.57740 UNCH O1      2
   3     2 1     6 1     7 1     9 1     0 0     0 0    3.816100    1.890300   -0.914600     1XA   0  0.28000  0.28000 UNCH C1      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    5.149400    1.890300    2.726100     1XA   0 -0.20000 -0.20000 UNCH H1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    6.088300    0.682900    0.839600     1XA   0 -0.20000 -0.20000 UNCH H2      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.767800    1.890300   -1.229600     1XA   0  0.00000  0.00000 UNCH H3      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.290500    0.991200   -1.324400     1XA   0  0.00000  0.00000 UNCH H4      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    6.088300    3.097700    0.839600     1XA   0 -0.20000 -0.20000 UNCH H2B     8
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.290500    2.789400   -1.324400     1XA   0  0.00000  0.00000 UNCH H4B     9
   36    [FUVDOP,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    10 1    16 1     0 0     0 0     0 0     0 0    3.546900    3.460600    9.763100     1XA   0 -0.43000 -0.43000 UNCH O1      1
  16    12 1    17 1     0 0     0 0     0 0     0 0    1.706900    4.630100    8.074200     1XA   0 -0.43000 -0.43000 UNCH O2      2
  16    14 1    18 1     0 0     0 0     0 0     0 0    2.710900    2.126800    7.498600     1XA   0 -0.43000 -0.43000 UNCH O3      3
  15    16 2     0 0     0 0     0 0     0 0     0 0    3.538000    5.214500   11.241500     1XA   0 -0.57000 -0.57000 UNCH O4      4
  15    17 2     0 0     0 0     0 0     0 0     0 0    0.336100    4.674500    6.235400     1XA   0 -0.57000 -0.57000 UNCH O5      5
  15    18 2     0 0     0 0     0 0     0 0     0 0    3.993800    0.274000    7.926700     1XA   0 -0.57000 -0.57000 UNCH O6      6
  26     8 1     9 1    11 1     0 0     0 0     0 0    0.084100    2.679000   10.684200     1XA   0 -0.27000 -0.27000 UNCH N1      7
  26     7 1     9 1    13 1     0 0     0 0     0 0   -0.318800    1.929500    9.507300     1XA   0 -0.27000 -0.27000 UNCH N2      8
  26     7 1     8 1    15 1     0 0     0 0     0 0    0.647100    1.364100   10.432800     1XA   0 -0.27000 -0.27000 UNCH N3      9
   3     1 1    11 1    15 1    22 1     0 0     0 0    2.403200    2.916600   10.426400     1XA   0  0.28000  0.28000 UNCH C1     10
   3     7 1    10 1    12 1    23 1     0 0     0 0    1.087000    3.677400   10.247900     1XA   0  0.27000  0.27000 UNCH C2     11
   3     2 1    11 1    13 1    24 1     0 0     0 0    0.694600    3.920000    8.791800     1XA   0  0.28000  0.28000 UNCH C3     12
   3     8 1    12 1    14 1    25 1     0 0     0 0    0.439900    2.474400    8.358100     1XA   0  0.27000  0.27000 UNCH C4     13
   3     3 1    13 1    15 1    26 1     0 0     0 0    1.688100    1.594100    8.343700     1XA   0  0.28000  0.28000 UNCH C5     14
   3     9 1    10 1    14 1    27 1     0 0     0 0    1.990800    1.566100    9.843900     1XA   0  0.27000  0.27000 UNCH C6     15
   2     1 1     4 2    19 1     0 0     0 0     0 0    4.021100    4.622500   10.288600     1XA   0  0.65900  0.65900 UNCH C7     16
   2     2 1     5 2    20 1     0 0     0 0     0 0    1.385700    4.956100    6.793000     1XA   0  0.65900  0.65900 UNCH C8     17
   2     3 1     6 2    21 1     0 0     0 0     0 0    3.818900    1.347700    7.371300     1XA   0  0.65900  0.65900 UNCH C9     18
   3    16 1    28 1    29 1    30 1     0 0     0 0    5.216800    5.085100    9.515200     1XA   0  0.06100  0.06100 UNCH C10    19
   3    17 1    31 1    32 1    33 1     0 0     0 0    2.517900    5.698300    6.153100     1XA   0  0.06100  0.06100 UNCH C11    20
   3    18 1    34 1    35 1    36 1     0 0     0 0    4.808400    2.007500    6.461600     1XA   0  0.06100  0.06100 UNCH C12    21
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.637500    2.788600   11.494000     1XA   0  0.00000  0.00000 UNCH H1     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.055400    4.600500   10.833400     1XA   0  0.00000  0.00000 UNCH H2     23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.237500    4.504500    8.765700     1XA   0  0.00000  0.00000 UNCH H3     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.108700    2.411800    7.414200     1XA   0  0.00000  0.00000 UNCH H4     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.413900    0.591300    7.982800     1XA   0  0.00000  0.00000 UNCH H5     26
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.699300    0.777700   10.112500     1XA   0  0.00000  0.00000 UNCH H6     27
  41    19 1     0 0     0 0     0 0     0 0     0 0    5.622900    5.987400    9.981000     1XA   0  0.00000  0.00000 UNCH H7     28
  41    19 1     0 0     0 0     0 0     0 0     0 0    5.988900    4.311700    9.527600     1XA   0  0.00000  0.00000 UNCH H8     29
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.924600    5.320300    8.488800     1XA   0  0.00000  0.00000 UNCH H9     30
  41    20 1     0 0     0 0     0 0     0 0     0 0    2.226600    6.004600    5.144500     1XA   0  0.00000  0.00000 UNCH H10    31
  41    20 1     0 0     0 0     0 0     0 0     0 0    2.749300    6.594800    6.733800     1XA   0  0.00000  0.00000 UNCH H11    32
  41    20 1     0 0     0 0     0 0     0 0     0 0    3.393600    5.048300    6.084100     1XA   0  0.00000  0.00000 UNCH H12    33
  41    21 1     0 0     0 0     0 0     0 0     0 0    5.668700    1.347000    6.321600     1XA   0  0.00000  0.00000 UNCH H13    34
  41    21 1     0 0     0 0     0 0     0 0     0 0    4.350800    2.191200    5.486200     1XA   0  0.00000  0.00000 UNCH H14    35
  41    21 1     0 0     0 0     0 0     0 0     0 0    5.152800    2.943800    6.907200     1XA   0  0.00000  0.00000 UNCH H15    36
   33    [FUVMUE,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    18 1    17 1    16 1     3 1     0 0     0 0   -3.752100    3.183400   11.661000     1XA   0  0.30010  0.30010 FUVM C3      1
   3    21 1    20 1    19 1     3 1     0 0     0 0   -4.379100    0.914700   10.946700     1XA   0  0.30010  0.30010 FUVM C4      2
  25     1 1     2 1     4 1     0 0     0 0     0 0   -3.310900    1.884000   11.160400     1XA   0 -0.66020 -0.66020 FUVM N1      3
   2     3 1     6 1     5 2     0 0     0 0     0 0   -1.990700    1.554500   11.243100     1XA   0  0.94900  0.94900 FUVM C5      4
  20     4 2    14 1     0 0     0 0     0 0     0 0   -1.202300    2.467300   11.689600     1XA   0 -0.45000 -0.45000 FUVM O7      5
   3     4 1    23 1    22 1     7 1     0 0     0 0   -1.431100    0.220700   10.785700     1XA   0  0.06100  0.06100 FUVM C6      6
   3     6 1    25 1    24 1     8 1     0 0     0 0   -1.337900    0.118300    9.252300     1XA   0  0.00000  0.00000 FUVM C7      7
   3     7 1    27 1    26 1     9 1     0 0     0 0   -0.796200   -1.246200    8.788600     1XA   0  0.06100  0.06100 FUVM C8      8
   2     8 1    11 1    10 2     0 0     0 0     0 0   -0.677800   -1.338600    7.279000     1XA   0  0.94900  0.94900 FUVM C9      9
  20     9 2    15 1     0 0     0 0     0 0     0 0   -1.564100   -1.975800    6.599000     1XA   0 -0.45000 -0.45000 FUVM O8     10
  25     9 1    13 1    12 1     0 0     0 0     0 0    0.307600   -0.726100    6.563300     1XA   0 -0.66020 -0.66020 FUVM N2     11
   3    11 1    30 1    29 1    28 1     0 0     0 0    1.533200   -0.199700    7.152400     1XA   0  0.30010  0.30010 FUVM C10    12
   3    11 1    33 1    32 1    31 1     0 0     0 0    0.351100   -0.906700    5.114500     1XA   0  0.30010  0.30010 FUVM C11    13
  44     5 1     0 0     0 0     0 0     0 0     0 0   -0.256300    2.199700   11.745700     1XA   0  0.50000  0.50000 FUVM H1     14
  44    10 1     0 0     0 0     0 0     0 0     0 0   -2.259100   -2.414500    7.141500     1XA   0  0.50000  0.50000 FUVM H2     15
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.934000    3.908700   11.664900     1XA   0  0.00000  0.00000 FUVM H3     16
  41     1 1     0 0     0 0     0 0     0 0     0 0   -4.554200    3.562600   11.021300     1XA   0  0.00000  0.00000 FUVM H4     17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -4.121100    3.057200   12.683200     1XA   0  0.00000  0.00000 FUVM H5     18
  41     2 1     0 0     0 0     0 0     0 0     0 0   -4.020400    0.014100   10.447200     1XA   0  0.00000  0.00000 FUVM H6     19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -4.795500    0.636100   11.919300     1XA   0  0.00000  0.00000 FUVM H7     20
  41     2 1     0 0     0 0     0 0     0 0     0 0   -5.158500    1.369400   10.328300     1XA   0  0.00000  0.00000 FUVM H8     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.053800   -0.588200   11.180400     1XA   0  0.00000  0.00000 FUVM H9     22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.431800    0.105200   11.219500     1XA   0  0.00000  0.00000 FUVM H10    23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.700600    0.927600    8.876200     1XA   0  0.00000  0.00000 FUVM H11    24
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.322700    0.286500    8.799900     1XA   0  0.00000  0.00000 FUVM H12    25
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.472400   -2.039700    9.125100     1XA   0  0.00000  0.00000 FUVM H13    26
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.181900   -1.437100    9.241200     1XA   0  0.00000  0.00000 FUVM H14    27
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.828700    0.707100    6.616800     1XA   0  0.00000  0.00000 FUVM H15    28
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.407600    0.045200    8.207700     1XA   0  0.00000  0.00000 FUVM H16    29
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.317600   -0.956500    7.057400     1XA   0  0.00000  0.00000 FUVM H17    30
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.688400    0.022200    4.645600     1XA   0  0.00000  0.00000 FUVM H18    31
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.052100   -1.714400    4.883900     1XA   0  0.00000  0.00000 FUVM H19    32
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.633100   -1.164500    4.714300     1XA   0  0.00000  0.00000 FUVM H20    33
   40    [FUVNEP,40,40,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    3.237100    6.527400   10.924500     1XA   0 -0.57000 -0.57000 FUVN O2      1
  25     6 1     5 1     4 1     0 0     0 0     0 0    0.576100   11.916200    8.694200     1XA   0 -0.83820 -0.83820 FUVN N1      2
  25    20 1    19 1    16 1     0 0     0 0     0 0    2.612800    6.965300   17.289400     1XA   0 -0.83820 -0.83820 FUVN N2      3
   3     2 1    26 1    25 1    24 1     0 0     0 0    1.073200   12.196200    7.347600     1XA   0  0.36910  0.36910 FUVN C7      4
   3     2 1    23 1    22 1    21 1     0 0     0 0   -0.795000   12.350500    8.959900     1XA   0  0.36910  0.36910 FUVN C8      5
   2     2 1    11 2     7 1     0 0     0 0     0 0    1.082000   10.811600    9.390200     1XA   0  0.10000  0.10000 FUVN C9      6
   2     6 1    33 1     8 2     0 0     0 0     0 0    2.234000   10.122600    8.967200     1XA   0 -0.15000 -0.15000 FUVN C10     7
   2     7 2    34 1     9 1     0 0     0 0     0 0    2.756000    9.029200    9.673500     1XA   0 -0.15000 -0.15000 FUVN C11     8
   2     8 1    12 1    10 2     0 0     0 0     0 0    2.149100    8.602100   10.851700     1XA   0  0.08620  0.08620 FUVN C12     9
   2     9 2    35 1    11 1     0 0     0 0     0 0    1.002400    9.254400   11.298800     1XA   0 -0.15000 -0.15000 FUVN C13    10
   2     6 2    10 1    36 1     0 0     0 0     0 0    0.491100   10.346200   10.580500     1XA   0 -0.15000 -0.15000 FUVN C14    11
   2     1 2     9 1    13 1     0 0     0 0     0 0    2.723800    7.437700   11.570400     1XA   0  0.39760  0.39760 FUVN C15    12
   2    12 1    18 1    14 2     0 0     0 0     0 0    2.692800    7.347700   13.051500     1XA   0  0.08620  0.08620 FUVN C16    13
   2    13 2    40 1    15 1     0 0     0 0     0 0    2.551000    6.095800   13.644400     1XA   0 -0.15000 -0.15000 FUVN C17    14
   2    14 1    39 1    16 2     0 0     0 0     0 0    2.524100    5.975800   15.041400     1XA   0 -0.15000 -0.15000 FUVN C18    15
   2     3 1    15 2    17 1     0 0     0 0     0 0    2.661500    7.086100   15.895300     1XA   0  0.10000  0.10000 FUVN C19    16
   2    16 1    38 1    18 2     0 0     0 0     0 0    2.811400    8.333700   15.260100     1XA   0 -0.15000 -0.15000 FUVN C20    17
   2    13 1    17 2    37 1     0 0     0 0     0 0    2.838900    8.469900   13.863700     1XA   0 -0.15000 -0.15000 FUVN C21    18
   3     3 1    29 1    28 1    27 1     0 0     0 0    2.707400    5.635800   17.891300     1XA   0  0.36910  0.36910 FUVN C22    19
   3     3 1    32 1    31 1    30 1     0 0     0 0    3.119600    8.063800   18.111300     1XA   0  0.36910  0.36910 FUVN C23    20
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.509400   11.543800    8.761700     1XA   0  0.00000  0.00000 FUVN H2     21
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.907600   12.697800    9.992500     1XA   0  0.00000  0.00000 FUVN H3     22
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.073400   13.200300    8.326500     1XA   0  0.00000  0.00000 FUVN H4     23
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.149900   12.396900    7.355700     1XA   0  0.00000  0.00000 FUVN H5     24
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.605200   13.095600    6.931400     1XA   0  0.00000  0.00000 FUVN H6     25
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.857000   11.365300    6.667200     1XA   0  0.00000  0.00000 FUVN H7     26
  41    19 1     0 0     0 0     0 0     0 0     0 0    2.638100    5.689400   18.983700     1XA   0  0.00000  0.00000 FUVN H8     27
  41    19 1     0 0     0 0     0 0     0 0     0 0    1.878700    4.995200   17.570900     1XA   0  0.00000  0.00000 FUVN H9     28
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.661500    5.158000   17.643000     1XA   0  0.00000  0.00000 FUVN H10    29
  41    20 1     0 0     0 0     0 0     0 0     0 0    3.053000    7.825900   19.179001     1XA   0  0.00000  0.00000 FUVN H11    30
  41    20 1     0 0     0 0     0 0     0 0     0 0    4.171200    8.272600   17.885300     1XA   0  0.00000  0.00000 FUVN H12    31
  41    20 1     0 0     0 0     0 0     0 0     0 0    2.524300    8.972100   17.969801     1XA   0  0.00000  0.00000 FUVN H13    32
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.763100   10.414600    8.065200     1XA   0  0.15000  0.15000 FUVN H14    33
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.640900    8.519800    9.297500     1XA   0  0.15000  0.15000 FUVN H15    34
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.481100    8.927000   12.194500     1XA   0  0.15000  0.15000 FUVN H16    35
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.395000   10.824800   10.986900     1XA   0  0.15000  0.15000 FUVN H17    36
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.987500    9.458400   13.437100     1XA   0  0.15000  0.15000 FUVN H18    37
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.913400    9.245900   15.840600     1XA   0  0.15000  0.15000 FUVN H19    38
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.395200    4.974000   15.439800     1XA   0  0.15000  0.15000 FUVN H20    39
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.455400    5.205000   13.026900     1XA   0  0.15000  0.15000 FUVN H21    40
   21    [FUVXOJ,21,21,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    1.425300    4.507100    3.194200     1XA   0 -0.36250 -0.36250 FUVX O1      1
  16    21 1     3 1     0 0     0 0     0 0     0 0    6.443900    0.383300    3.302100     1XA   0 -0.21900 -0.21900 FUVX O2      2
  31     2 1    20 1    11 2     0 0     0 0     0 0    7.199100    1.426000    3.776900     1XA   0  0.01900  0.01900 FUVX N1      3
   3     1 1    14 1    13 1    12 1     0 0     0 0    0.273900    3.690300    3.372500     1XA   0  0.28000  0.28000 FUVX C1      4
   2     1 1    10 2     6 1     0 0     0 0     0 0    2.643700    3.927600    3.401200     1XA   0  0.08250  0.08250 FUVX C2      5
   2     5 1    15 1     7 2     0 0     0 0     0 0    2.873600    2.604300    3.775400     1XA   0 -0.15000 -0.15000 FUVX C3      6
   2     6 2    16 1     8 1     0 0     0 0     0 0    4.182600    2.135900    3.954600     1XA   0 -0.15000 -0.15000 FUVX C4      7
   2     7 1    11 1     9 2     0 0     0 0     0 0    5.269200    2.992200    3.748500     1XA   0  0.08620  0.08620 FUVX C5      8
   2     8 2    17 1    10 1     0 0     0 0     0 0    5.039800    4.324800    3.393100     1XA   0 -0.15000 -0.15000 FUVX C6      9
   2     5 2     9 1    18 1     0 0     0 0     0 0    3.732100    4.782300    3.215200     1XA   0 -0.15000 -0.15000 FUVX C7     10
   2     3 2     8 1    19 1     0 0     0 0     0 0    6.676100    2.590000    3.936800     1XA   0  0.25380  0.25380 FUVX C8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.199800    3.335100    4.405600     1XA   0  0.00000  0.00000 FUVX H1     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.271300    2.853900    2.665800     1XA   0  0.00000  0.00000 FUVX H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.607600    4.304800    3.166300     1XA   0  0.00000  0.00000 FUVX H3     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.052100    1.913500    3.943900     1XA   0  0.15000  0.15000 FUVX H4     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.308000    1.106800    4.278200     1XA   0  0.15000  0.15000 FUVX H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.856700    5.026800    3.239600     1XA   0  0.15000  0.15000 FUVX H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.553700    5.818300    2.930100     1XA   0  0.15000  0.15000 FUVX H7     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.387200    3.385600    4.222200     1XA   0  0.06000  0.06000 FUVX H8     19
  44     3 1     0 0     0 0     0 0     0 0     0 0    8.202200    1.280300    3.940300     1XA   0  0.40000  0.40000 FUVX H9     20
  42     2 1     0 0     0 0     0 0     0 0     0 0    7.084300   -0.349900    3.227900     1XA   0  0.40000  0.40000 FUVX H10    21
   26    [FUWMOZ,26,26,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    5.375400    3.122600   -2.761200     1XA   0 -0.43000 -0.43000 UNCH O1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    4.915900    2.100100   -1.977900     1XA   0  0.95630  0.95630 UNCH C1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    5.546700    1.085600   -1.732600     1XA   0 -0.57000 -0.57000 UNCH O2      3
  25     2 1     5 1     7 1     0 0     0 0     0 0    3.637900    2.401100   -1.506200     1XA   0 -0.73000 -0.73000 UNCH N1      4
   3     4 1     6 1    23 1    24 1     0 0     0 0    3.347200    3.808200   -1.737700     1XA   0  0.35570  0.35570 UNCH C2      5
   3     1 1     5 1    25 1    26 1     0 0     0 0    4.319700    4.093000   -2.873900     1XA   0  0.28000  0.28000 UNCH C3      6
  49     4 1     8 2     9 2    10 1     0 0     0 0    3.005400    1.694100   -0.153900     1XA   0  1.57600  1.57600 UNCH S1      7
  15     7 2     0 0     0 0     0 0     0 0     0 0    1.618900    2.092600   -0.059100     1XA   0 -0.65000 -0.65000 UNCH O3      8
  15     7 2     0 0     0 0     0 0     0 0     0 0    3.915300    1.961000    0.936100     1XA   0 -0.65000 -0.65000 UNCH O4      9
  25     7 1    11 1    22 1     0 0     0 0     0 0    3.107400    0.055800   -0.509700     1XA   0 -0.75700 -0.75700 UNCH N2     10
   2    10 1    12 2    16 1     0 0     0 0     0 0    2.370600   -0.453700   -1.623600     1XA   0  0.19900  0.19900 UNCH C4     11
   2    11 2    13 1    17 1     0 0     0 0     0 0    3.066200   -1.015200   -2.697200     1XA   0 -0.15000 -0.15000 UNCH C5     12
   2    12 1    14 2    18 1     0 0     0 0     0 0    2.369600   -1.519200   -3.797400     1XA   0 -0.15000 -0.15000 UNCH C6     13
   2    13 2    15 1    19 1     0 0     0 0     0 0    0.976600   -1.471400   -3.822200     1XA   0 -0.15000 -0.15000 UNCH C7     14
   2    14 1    16 2    20 1     0 0     0 0     0 0    0.280000   -0.925500   -2.745100     1XA   0 -0.15000 -0.15000 UNCH C8     15
   2    11 1    15 2    21 1     0 0     0 0     0 0    0.976300   -0.421100   -1.644700     1XA   0 -0.15000 -0.15000 UNCH C9     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.152000   -1.065200   -2.691800     1XA   0  0.15000  0.15000 UNCH H1     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.914000   -1.953300   -4.632300     1XA   0  0.15000  0.15000 UNCH H2     18
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.433100   -1.867100   -4.676600     1XA   0  0.15000  0.15000 UNCH H3     19
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.806700   -0.896900   -2.756100     1XA   0  0.15000  0.15000 UNCH H4     20
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.418100   -0.016200   -0.804400     1XA   0  0.15000  0.15000 UNCH H5     21
  43    10 1     0 0     0 0     0 0     0 0     0 0    4.088800   -0.230800   -0.475700     1XA   0  0.42000  0.42000 UNCH H6     22
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.312400    3.996400   -2.031900     1XA   0  0.00000  0.00000 UNCH H7     23
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.605600    4.406700   -0.857800     1XA   0  0.00000  0.00000 UNCH H8     24
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.847100    3.966600   -3.854100     1XA   0  0.00000  0.00000 UNCH H9     25
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.736200    5.102600   -2.811100     1XA   0  0.00000  0.00000 UNCH H10    26
   20    [FUWTUM,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  51     4 1     0 0     0 0     0 0     0 0     0 0   -2.497800   -1.953500   10.759500     1XA   0 -0.67730 -0.67730 UNCH S1      1
  49     4 1     5 1     0 0     0 0     0 0     0 0   -3.847700    0.390900    8.597100     1XA   0 -0.34200 -0.34200 UNCH S2      2
  49     4 1     6 1     0 0     0 0     0 0     0 0   -1.158300   -1.245200    7.645400     1XA   0 -0.34200 -0.34200 UNCH S3      3
  53     1 1     2 1     3 1     7 1     0 0     0 0   -2.164500   -0.602600    9.379200     1XA   0  1.17330  1.17330 UNCH P1      4
  53     2 1     6 1     8 1     0 0     0 0     0 0   -2.834100    1.757700    7.374800     1XA   0 -0.07290 -0.07290 UNCH P2      5
  53     3 1     5 1     9 1     0 0     0 0     0 0   -0.966900    0.621800    6.714000     1XA   0 -0.07290 -0.07290 UNCH P3      6
   3     4 1    10 1    12 1    13 1     0 0     0 0   -1.106500    0.735000   10.069400     1XA   0  0.00000  0.00000 UNCH C1      7
   3     5 1    10 1    14 1    15 1     0 0     0 0   -1.909500    2.722400    8.648800     1XA   0  0.16690  0.16690 UNCH C2      8
   3     6 1    10 1    16 1    17 1     0 0     0 0    0.109100    1.494400    7.934400     1XA   0  0.16690  0.16690 UNCH C3      9
   3     7 1     8 1     9 1    11 1     0 0     0 0   -0.701500    1.926100    9.166300     1XA   0  0.00000  0.00000 UNCH C4     10
   3    10 1    18 1    19 1    20 1     0 0     0 0    0.174300    2.870200   10.018300     1XA   0  0.00000  0.00000 UNCH C5     11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.197000    0.244900   10.441600     1XA   0  0.00000  0.00000 UNCH H1     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.636000    1.120400   10.950900     1XA   0  0.00000  0.00000 UNCH H2     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.572300    3.023800    9.468300     1XA   0  0.00000  0.00000 UNCH H3     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.570800    3.649600    8.168600     1XA   0  0.00000  0.00000 UNCH H4     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.521900    2.376600    7.428000     1XA   0  0.00000  0.00000 UNCH H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.965900    0.871300    8.216100     1XA   0  0.00000  0.00000 UNCH H6     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.073000    2.357000   10.378800     1XA   0  0.00000  0.00000 UNCH H7     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.375900    3.238400   10.891600     1XA   0  0.00000  0.00000 UNCH H8     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.501400    3.743100    9.441800     1XA   0  0.00000  0.00000 UNCH H9     20
   27    [FUXXAX,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     6 1     0 0     0 0     0 0     0 0   -1.709400   -2.296400    8.398200     1XA   0 -0.47800 -0.47800 UNCH S1      1
  53     1 1     3 2     4 1     5 1     0 0     0 0   -2.418400   -0.723100    9.547500     1XA   0  1.34800  1.34800 UNCH P1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -2.965900    0.259200    8.504000     1XA   0 -1.03330 -1.03330 UNCH O1      3
  18     2 1     0 0     0 0     0 0     0 0     0 0   -1.170900    0.011700   10.047200     1XA   0 -1.03330 -1.03330 UNCH O2      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -3.385300   -1.164600   10.587400     1XA   0 -1.03330 -1.03330 UNCH O3      5
   3     1 1     7 1    18 1    19 1     0 0     0 0   -0.132900   -1.699300    7.720800     1XA   0  0.23000  0.23000 UNCH C1      6
   3     6 1     8 1    20 1    21 1     0 0     0 0   -0.197100   -0.371600    6.944100     1XA   0  0.50300  0.50300 UNCH C2      7
  32     7 1     9 1    13 1    14 1     0 0     0 0   -0.699000    0.733300    7.782900     1XA   0 -0.90600 -0.90600 UNCH N1      8
   3     8 1    10 1    22 1    23 1     0 0     0 0   -0.430100    2.138900    7.512000     1XA   0  0.50300  0.50300 UNCH C3      9
   3     9 1    11 1    24 1    25 1     0 0     0 0   -0.547100    2.994400    8.780800     1XA   0  0.00000  0.00000 UNCH C4     10
   3    10 1    12 1    26 1    27 1     0 0     0 0   -1.948700    3.261600    9.339200     1XA   0  0.50300  0.50300 UNCH C5     11
  32    11 1    15 1    16 1    17 1     0 0     0 0   -2.531500    2.114200   10.009200     1XA   0 -0.85300 -0.85300 UNCH N2     12
  44     8 1     0 0     0 0     0 0     0 0     0 0   -0.528800    0.480200    8.800500     1XA   0  0.45000  0.45000 UNCH H1     13
  44     8 1     0 0     0 0     0 0     0 0     0 0   -1.750400    0.592100    7.813700     1XA   0  0.45000  0.45000 UNCH H2     14
  44    12 1     0 0     0 0     0 0     0 0     0 0   -3.233300    2.235300   10.742300     1XA   0  0.45000  0.45000 UNCH H3     15
  44    12 1     0 0     0 0     0 0     0 0     0 0   -1.842100    1.402200   10.381500     1XA   0  0.45000  0.45000 UNCH H4     16
  44    12 1     0 0     0 0     0 0     0 0     0 0   -3.013600    1.471700    9.315400     1XA   0  0.45000  0.45000 UNCH H5     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.254800   -2.477700    7.055300     1XA   0  0.00000  0.00000 UNCH H12    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.577400   -1.607500    8.549900     1XA   0  0.00000  0.00000 UNCH H13    19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.847500   -0.440600    6.065900     1XA   0  0.00000  0.00000 UNCH H14    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.810900   -0.098400    6.615100     1XA   0  0.00000  0.00000 UNCH H15    21
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.594600    2.204000    7.131500     1XA   0  0.00000  0.00000 UNCH H16    22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.119100    2.470000    6.728800     1XA   0  0.00000  0.00000 UNCH H17    23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.119600    3.975000    8.532500     1XA   0  0.00000  0.00000 UNCH H18    24
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.095200    2.582100    9.569500     1XA   0  0.00000  0.00000 UNCH H19    25
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.645500    3.582200    8.558800     1XA   0  0.00000  0.00000 UNCH H20    26
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.889200    4.051900   10.094400     1XA   0  0.00000  0.00000 UNCH H21    27
   23    [FUXZED,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     8 1    10 1     0 0     0 0    5.030300    7.664000    1.406900     1XA   0  1.33400  1.33400 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.836700    7.607600    0.577400     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.858400    7.742600    2.849200     1XA   0 -0.65000 -0.65000 UNCH O2      3
  16     9 1    13 1     0 0     0 0     0 0     0 0    7.145400   11.019200    1.396200     1XA   0 -0.35670 -0.35670 UNCH O3      4
  16    11 1    15 1     0 0     0 0     0 0     0 0    6.352300    4.252500   -0.124700     1XA   0 -0.35670 -0.35670 UNCH O4      5
  24    12 3     0 0     0 0     0 0     0 0     0 0    6.591400    9.007800   -1.638000     1XA   0 -0.55710 -0.55710 UNCH N1      6
  24    14 3     0 0     0 0     0 0     0 0     0 0    8.305100    6.241100    2.281800     1XA   0 -0.55710 -0.55710 UNCH N2      7
   2     1 1     9 2    12 1     0 0     0 0     0 0    5.992400    9.005500    0.863800     1XA   0  0.04800  0.04800 UNCH C1      8
   2     4 1     8 2    16 1     0 0     0 0     0 0    6.386700    9.931800    1.748200     1XA   0 -0.07330 -0.07330 UNCH C2      9
   2     1 1    11 2    14 1     0 0     0 0     0 0    6.038700    6.290200    1.065800     1XA   0  0.04800  0.04800 UNCH C3     10
   2     5 1    10 2    17 1     0 0     0 0     0 0    5.614900    5.364400    0.194700     1XA   0 -0.07330 -0.07330 UNCH C4     11
   1     6 3     8 1     0 0     0 0     0 0     0 0    6.317400    9.042400   -0.511100     1XA   0  0.49210  0.49210 UNCH C5     12
   3     4 1    18 1    19 1    20 1     0 0     0 0    7.792500   11.624600    2.515300     1XA   0  0.28000  0.28000 UNCH C6     13
   1     7 3    10 1     0 0     0 0     0 0     0 0    7.280500    6.227700    1.737600     1XA   0  0.49210  0.49210 UNCH C7     14
   3     5 1    21 1    22 1    23 1     0 0     0 0    5.929900    3.643500   -1.344600     1XA   0  0.28000  0.28000 UNCH C8     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.120900    9.900100    2.799800     1XA   0  0.15000  0.15000 UNCH H1     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.653700    5.416200   -0.306400     1XA   0  0.15000  0.15000 UNCH H2     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.414600   12.444400    2.144900     1XA   0  0.00000  0.00000 UNCH H3     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.438900   10.903300    3.026800     1XA   0  0.00000  0.00000 UNCH H4     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.054700   12.038400    3.210800     1XA   0  0.00000  0.00000 UNCH H5     20
  41    15 1     0 0     0 0     0 0     0 0     0 0    6.597500    2.802600   -1.553000     1XA   0  0.00000  0.00000 UNCH H6     21
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.996900    4.353100   -2.176300     1XA   0  0.00000  0.00000 UNCH H7     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.908900    3.258400   -1.250900     1XA   0  0.00000  0.00000 UNCH H8     23
   35    [GADHEY,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    14 1    13 1     3 1     0 0     0 0     0 0    1.943100    4.473300    4.950700     1XA   0 -0.83820 -0.83820 GADH N1      1
  32    17 1    16 1    15 1     9 1     0 0     0 0    3.982300    4.737100    6.615300     1XA   0 -0.82000 -0.82000 GADH N2      2
   2     1 1     8 1     4 2     0 0     0 0     0 0    1.232200    5.479200    5.705400     1XA   0  0.10000  0.10000 GADH C1      3
   2     3 2    18 1     5 1     0 0     0 0     0 0   -0.065500    5.878500    5.335700     1XA   0 -0.15000 -0.15000 GADH C2      4
   2     4 1    19 1     6 2     0 0     0 0     0 0   -0.745900    6.846300    6.064200     1XA   0 -0.15000 -0.15000 GADH C3      5
   2     5 2    20 1     7 1     0 0     0 0     0 0   -0.143700    7.431400    7.172500     1XA   0 -0.15000 -0.15000 GADH C4      6
   2     6 1    12 1     8 2     0 0     0 0     0 0    1.147100    7.061800    7.573700     1XA   0  0.00000  0.00000 GADH C5      7
   2     3 1     7 2     9 1     0 0     0 0     0 0    1.867800    6.075800    6.849800     1XA   0  0.00000  0.00000 GADH C6      8
   2     2 1     8 1    10 2     0 0     0 0     0 0    3.176700    5.759600    7.327700     1XA   0  0.36400  0.36400 GADH C7      9
   2     9 2    21 1    11 1     0 0     0 0     0 0    3.728800    6.386200    8.453500     1XA   0 -0.15000 -0.15000 GADH C8     10
   2    10 1    22 1    12 2     0 0     0 0     0 0    2.996100    7.345900    9.137600     1XA   0 -0.15000 -0.15000 GADH C9     11
   2     7 1    11 2    23 1     0 0     0 0     0 0    1.717300    7.678500    8.699300     1XA   0 -0.15000 -0.15000 GADH C10    12
   3     1 1    26 1    25 1    24 1     0 0     0 0    1.196300    3.190400    4.992600     1XA   0  0.36910  0.36910 GADH C11    13
   3     1 1    29 1    28 1    27 1     0 0     0 0    2.143800    4.938700    3.554900     1XA   0  0.36910  0.36910 GADH C12    14
   3     2 1    32 1    31 1    30 1     0 0     0 0    5.185400    5.317100    5.961400     1XA   0  0.50300  0.50300 GADH C13    15
   3     2 1    35 1    34 1    33 1     0 0     0 0    4.211700    3.520400    7.439000     1XA   0  0.50300  0.50300 GADH C14    16
  44     2 1     0 0     0 0     0 0     0 0     0 0    3.341600    4.447700    5.841200     1XA   0  0.45000  0.45000 GADH H1     17
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.565700    5.441600    4.474900     1XA   0  0.15000  0.15000 GADH H2     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.749200    7.147200    5.769000     1XA   0  0.15000  0.15000 GADH H3     19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.701300    8.187700    7.724800     1XA   0  0.15000  0.15000 GADH H4     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.724400    6.140900    8.811300     1XA   0  0.15000  0.15000 GADH H5     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.413600    7.839800   10.013200     1XA   0  0.15000  0.15000 GADH H6     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.160100    8.435600    9.252700     1XA   0  0.15000  0.15000 GADH H7     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.810400    2.406400    4.536200     1XA   0  0.00000  0.00000 GADH H8     24
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.003900    2.889600    6.028800     1XA   0  0.00000  0.00000 GADH H9     25
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.247300    3.235700    4.447100     1XA   0  0.00000  0.00000 GADH H10    26
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.643100    5.914300    3.541300     1XA   0  0.00000  0.00000 GADH H11    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.799600    4.231700    3.035100     1XA   0  0.00000  0.00000 GADH H12    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.206000    5.004600    2.992300     1XA   0  0.00000  0.00000 GADH H13    29
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.613000    4.549300    5.310300     1XA   0  0.00000  0.00000 GADH H14    30
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.881200    6.178200    5.358700     1XA   0  0.00000  0.00000 GADH H15    31
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.911700    5.607300    6.725700     1XA   0  0.00000  0.00000 GADH H16    32
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.251700    3.171500    7.831400     1XA   0  0.00000  0.00000 GADH H17    33
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.639600    2.753300    6.787400     1XA   0  0.00000  0.00000 GADH H18    34
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.907600    3.754500    8.249400     1XA   0  0.00000  0.00000 GADH H19    35
   31    [GAFNUW,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    20 1    11 1    10 1     2 1     0 0     0 0    5.245000    1.717500    0.233900     1XA   0  0.14350  0.14350 GAFN C1      1
   3     1 1    21 1    12 1     3 1     0 0     0 0    4.208000    2.650700   -0.441100     1XA   0  0.28000  0.28000 GAFN C2      2
   3     2 1    23 1    22 1     4 1     0 0     0 0    2.848300    1.941000   -0.148900     1XA   0  0.00000  0.00000 GAFN C3      3
   3     3 1    24 1    11 1     5 1     0 0     0 0    3.258800    0.708700    0.684300     1XA   0  0.14350  0.14350 GAFN C4      4
   2     4 1    10 1     6 2     0 0     0 0     0 0    3.812100    1.196900    2.002100     1XA   0 -0.14350 -0.14350 GAFN C5      5
   2     5 2    25 1     7 1     0 0     0 0     0 0    3.312400    1.142000    3.286900     1XA   0 -0.06050 -0.06050 GAFN C6      6
  31     6 1    19 1     8 2     0 0     0 0     0 0    4.042600    1.697800    4.332000     1XA   0  0.57100  0.57100 GAFN N1      7
   2     7 2    16 1     9 1     0 0     0 0     0 0    5.261100    2.302300    4.023600     1XA   0  0.22250  0.22250 GAFN C7      8
   2     8 1    26 1    10 2     0 0     0 0     0 0    5.792000    2.384200    2.725800     1XA   0 -0.15000 -0.15000 GAFN C8      9
   2     1 1     5 1     9 2     0 0     0 0     0 0    5.040700    1.813100    1.728200     1XA   0 -0.14350 -0.14350 GAFN C9     10
   3     1 1     4 1    28 1    27 1     0 0     0 0    4.591200    0.336600    0.008200     1XA   0  0.00000  0.00000 GAFN C10    11
  16     2 1    13 1     0 0     0 0     0 0     0 0    4.478100    2.697500   -1.850200     1XA   0 -0.43000 -0.43000 GAFN O1     12
   2    12 1    15 1    14 2     0 0     0 0     0 0    3.797300    3.658900   -2.534400     1XA   0  0.65900  0.65900 GAFN C11    13
  15    13 2     0 0     0 0     0 0     0 0     0 0    2.996400    4.441400   -2.044900     1XA   0 -0.57000 -0.57000 GAFN O2     14
   3    13 1    31 1    30 1    29 1     0 0     0 0    4.167300    3.616400   -3.985000     1XA   0  0.06100  0.06100 GAFN C12    15
  31     8 1    18 2    17 1     0 0     0 0     0 0    5.990900    2.868300    5.114300     1XA   0  0.90700  0.90700 GAFN N2     16
  18    16 1     0 0     0 0     0 0     0 0     0 0    5.809700    4.071600    5.343100     1XA   0 -0.52000 -0.52000 GAFN O3     17
  15    16 2     0 0     0 0     0 0     0 0     0 0    6.829400    2.140500    5.662700     1XA   0 -0.52000 -0.52000 GAFN O4     18
  18     7 1     0 0     0 0     0 0     0 0     0 0    3.575900    1.635700    5.509900     1XA   0 -0.75000 -0.75000 GAFN O5     19
  41     1 1     0 0     0 0     0 0     0 0     0 0    6.276100    1.791500   -0.115100     1XA   0  0.00000  0.00000 GAFN H1     20
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.248200    3.661000   -0.013300     1XA   0  0.00000  0.00000 GAFN H2     21
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.352200    1.632700   -1.075900     1XA   0  0.00000  0.00000 GAFN H3     22
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.173300    2.599800    0.408600     1XA   0  0.00000  0.00000 GAFN H4     23
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.523500   -0.093400    0.757200     1XA   0  0.00000  0.00000 GAFN H5     24
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.378700    0.697100    3.592200     1XA   0  0.15000  0.15000 GAFN H6     25
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.741100    2.871200    2.527500     1XA   0  0.15000  0.15000 GAFN H7     26
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.121300   -0.478200    0.518900     1XA   0  0.00000  0.00000 GAFN H8     27
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.478600    0.078700   -1.050800     1XA   0  0.00000  0.00000 GAFN H9     28
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.239300    3.795800   -4.099500     1XA   0  0.00000  0.00000 GAFN H10    29
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.891100    2.648000   -4.409400     1XA   0  0.00000  0.00000 GAFN H11    30
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.624200    4.400300   -4.520500     1XA   0  0.00000  0.00000 GAFN H12    31
   22    [GAHPIO,22,22,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   -3.692700    2.234600    6.469000     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16     6 1    21 1     0 0     0 0     0 0     0 0   -3.931500    1.182400    8.420400     1XA   0 -0.65000 -0.65000 UNCH O2      2
  16     5 1    22 1     0 0     0 0     0 0     0 0   -1.827400    4.359400    6.538500     1XA   0 -0.43550 -0.43550 UNCH O3      3
  15    10 2     0 0     0 0     0 0     0 0     0 0    0.782200    2.442900    7.935800     1XA   0 -0.57000 -0.57000 UNCH O4      4
  25     3 1     7 1    10 1     0 0     0 0     0 0   -1.225200    3.263800    7.196200     1XA   0 -0.32460 -0.32460 UNCH N1      5
   2     1 2     2 1     7 1     0 0     0 0     0 0   -3.278400    2.036100    7.603200     1XA   0  0.65900  0.65900 UNCH C1      6
   3     5 1     6 1     8 1    18 1     0 0     0 0   -2.055700    2.672400    8.256700     1XA   0  0.36110  0.36110 UNCH C2      7
   3     7 1     9 1    19 1    20 1     0 0     0 0   -2.476900    3.679100    9.335400     1XA   0  0.00000  0.00000 UNCH C3      8
   3     8 1    15 1    16 1    17 1     0 0     0 0   -1.301900    4.239400   10.123500     1XA   0  0.00000  0.00000 UNCH C4      9
   2     4 2     5 1    11 1     0 0     0 0     0 0    0.148300    3.193300    7.194300     1XA   0  0.56900  0.56900 UNCH C5     10
   3    10 1    12 1    13 1    14 1     0 0     0 0    0.848800    4.085500    6.201900     1XA   0  0.06100  0.06100 UNCH C6     11
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.772900    5.127700    6.523000     1XA   0  0.00000  0.00000 UNCH H1     12
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.906100    3.809400    6.148300     1XA   0  0.00000  0.00000 UNCH H2     13
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.413800    3.964200    5.206000     1XA   0  0.00000  0.00000 UNCH H3     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.664300    4.886400   10.928800     1XA   0  0.00000  0.00000 UNCH H4     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.712300    3.435300   10.574900     1XA   0  0.00000  0.00000 UNCH H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.643500    4.838900    9.487900     1XA   0  0.00000  0.00000 UNCH H6     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.481600    1.856700    8.713100     1XA   0  0.00000  0.00000 UNCH H7     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.038400    4.508600    8.888100     1XA   0  0.00000  0.00000 UNCH H8     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.162700    3.192600   10.040100     1XA   0  0.00000  0.00000 UNCH H9     20
  42     2 1     0 0     0 0     0 0     0 0     0 0   -4.679100    0.847900    7.880900     1XA   0  0.50000  0.50000 UNCH H10    21
  42     3 1     0 0     0 0     0 0     0 0     0 0   -2.371200    3.903900    5.860900     1XA   0  0.40000  0.40000 UNCH H11    22
   15    [GAJTEQ,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     4 2     3 2     2 1     0 0     0 0    2.230100    2.595600    1.230900     1XA   0  1.82000  1.82000 GAJT S1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0    0.803100    2.571200    1.521100     1XA   0 -0.81670 -0.81670 GAJT O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.619900    2.171000   -0.106500     1XA   0 -0.81670 -0.81670 GAJT O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.114200    2.197200    2.315700     1XA   0 -0.81670 -0.81670 GAJT O3      4
  31     1 1    10 2     6 1     0 0     0 0     0 0    2.568400    4.389400    1.167500     1XA   0 -0.09200 -0.09200 GAJT N1      5
   2     5 1    11 1     7 2     0 0     0 0     0 0    1.838500    5.215200    1.933100     1XA   0  0.21100  0.21100 GAJT C1      6
   2     6 2    12 1     8 1     0 0     0 0     0 0    2.088700    6.583900    1.917100     1XA   0 -0.15000 -0.15000 GAJT C2      7
   2     7 1    13 1     9 2     0 0     0 0     0 0    3.106400    7.077200    1.107100     1XA   0 -0.15000 -0.15000 GAJT C3      8
   2     8 2    14 1    10 1     0 0     0 0     0 0    3.854900    6.194900    0.334800     1XA   0 -0.15000 -0.15000 GAJT C4      9
   2     5 2     9 1    15 1     0 0     0 0     0 0    3.564700    4.834900    0.386600     1XA   0  0.21100  0.21100 GAJT C5     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.066200    4.764800    2.548300     1XA   0  0.15000  0.15000 GAJT H1     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.495700    7.254300    2.533500     1XA   0  0.15000  0.15000 GAJT H2     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.318400    8.144500    1.081300     1XA   0  0.15000  0.15000 GAJT H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.658700    6.557500   -0.300300     1XA   0  0.15000  0.15000 GAJT H4     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.115100    4.093100   -0.183200     1XA   0  0.15000  0.15000 GAJT H5     15
   28    [GAKGOO,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1    15 1     0 0     0 0     0 0     0 0    1.633700    2.155300    5.482500     1XA   0 -0.22670 -0.22670 UNCH O1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    2.788600    2.861200    5.767300     1XA   0  0.70560  0.70560 UNCH C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    3.811900    2.797600    5.100800     1XA   0 -0.57000 -0.57000 UNCH O2      3
   2     2 1     5 1     6 2     0 0     0 0     0 0    2.655500    3.711300    6.973700     1XA   0 -0.12380 -0.12380 UNCH C3      4
   3     4 1    16 1    17 1    18 1     0 0     0 0    3.741700    4.565900    7.484200     1XA   0  0.13820  0.13820 UNCH C31     5
   2     4 2     7 1    15 1     0 0     0 0     0 0    1.422100    3.481300    7.378000     1XA   0  0.10000  0.10000 UNCH C32     6
  25     6 1     8 1    12 1     0 0     0 0     0 0    0.492800    3.798100    8.328900     1XA   0 -0.56910 -0.56910 UNCH N4      7
   3     7 1     9 1    19 1    20 1     0 0     0 0    0.548800    4.839500    9.337100     1XA   0  0.36910  0.36910 UNCH C5      8
   3     8 1    10 1    21 1    22 1     0 0     0 0   -0.461300    4.524600   10.447000     1XA   0  0.00000  0.00000 UNCH C6      9
   3     9 1    11 1    23 1    24 1     0 0     0 0   -1.863800    4.217900    9.896100     1XA   0  0.13820  0.13820 UNCH C7     10
   2    10 1    12 2    25 1     0 0     0 0     0 0   -1.840300    3.309700    8.697500     1XA   0 -0.28820 -0.28820 UNCH C8     11
   2     7 1    11 2    13 1     0 0     0 0     0 0   -0.705600    3.144100    8.009500     1XA   0  0.10000  0.10000 UNCH C81    12
   2    12 1    14 1    15 2     0 0     0 0     0 0   -0.462200    2.329500    6.816200     1XA   0 -0.13820 -0.13820 UNCH C9     13
   3    13 1    26 1    27 1    28 1     0 0     0 0   -1.457700    1.460900    6.147900     1XA   0  0.13820  0.13820 UNCH C91    14
   2     1 1     6 1    13 2     0 0     0 0     0 0    0.816000    2.564300    6.479600     1XA   0  0.07670  0.07670 UNCH C92    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.433200    5.131100    8.367800     1XA   0  0.00000  0.00000 UNCH H311   16
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.054100    5.286000    6.721300     1XA   0  0.00000  0.00000 UNCH H312   17
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.609800    3.959200    7.760500     1XA   0  0.00000  0.00000 UNCH H313   18
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.551000    4.906300    9.773500     1XA   0  0.00000  0.00000 UNCH H51    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.315300    5.808700    8.880400     1XA   0  0.00000  0.00000 UNCH H52    20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.107100    3.650000   11.009400     1XA   0  0.00000  0.00000 UNCH H61    21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.512600    5.357500   11.157100     1XA   0  0.00000  0.00000 UNCH H62    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.365800    5.151600    9.616300     1XA   0  0.00000  0.00000 UNCH H71    23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.461400    3.754800   10.689500     1XA   0  0.00000  0.00000 UNCH H72    24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.759300    2.814900    8.404100     1XA   0  0.15000  0.15000 UNCH H8     25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.028400    0.961400    5.273200     1XA   0  0.00000  0.00000 UNCH H911   26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.317500    2.047100    5.808200     1XA   0  0.00000  0.00000 UNCH H912   27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.815100    0.685100    6.832600     1XA   0  0.00000  0.00000 UNCH H913   28
   15    [GAKNEL,15,15,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    2.111000    0.332900    6.573000     1XA   0 -0.17700 -0.17700 GAKN CL1     1
  16     5 1     6 1     0 0     0 0     0 0     0 0   -2.375600    0.605400    6.584200     1XA   0  0.24180  0.24180 GAKN O11     2
  18     7 1     0 0     0 0     0 0     0 0     0 0   -2.746100    4.581500    8.339200     1XA   0 -0.52000 -0.52000 GAKN O21     3
  15     7 2     0 0     0 0     0 0     0 0     0 0   -1.647000    4.459100   10.240900     1XA   0 -0.52000 -0.52000 GAKN O31     4
  25     2 1     8 2     0 0     0 0     0 0     0 0   -2.555700    1.727600    7.370300     1XA   0 -0.40970 -0.40970 GAKN N11     5
  25     2 1    13 2     0 0     0 0     0 0     0 0   -1.037400    0.304100    6.419000     1XA   0 -0.40970 -0.40970 GAKN N21     6
  31     3 1     4 2     9 1     0 0     0 0     0 0   -1.840500    4.145800    9.058700     1XA   0  0.90700  0.90700 GAKN N31     7
   2     5 2     9 1    13 1     0 0     0 0     0 0   -1.330000    2.158200    7.695100     1XA   0  0.28880  0.28880 GAKN C11     8
   2     7 1     8 1    10 2     0 0     0 0     0 0   -0.887600    3.246700    8.469200     1XA   0  0.13300  0.13300 GAKN C21     9
   2     9 2    11 1    14 1     0 0     0 0     0 0    0.500700    3.409100    8.662000     1XA   0 -0.15000 -0.15000 GAKN C31    10
   2    10 1    12 2    15 1     0 0     0 0     0 0    1.433900    2.518700    8.079600     1XA   0 -0.15000 -0.15000 GAKN C41    11
   2     1 1    11 2    13 1     0 0     0 0     0 0    1.028400    1.428900    7.290100     1XA   0  0.17700  0.17700 GAKN C51    12
   2     6 2     8 1    12 1     0 0     0 0     0 0   -0.358100    1.239300    7.096500     1XA   0  0.28880  0.28880 GAKN C61    13
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.870700    4.236600    9.269300     1XA   0  0.15000  0.15000 GAKN H31    14
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.498000    2.683500    8.251200     1XA   0  0.15000  0.15000 GAKN H41    15
   20    [GAKNIP,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     5 1     8 1     0 0     0 0     0 0    4.685200    0.373500    7.519000     1XA   0  0.25050  0.25050 UNCH S1      1
  49     4 2     5 1     6 1     0 0     0 0     0 0    6.688700   -1.763700    6.683900     1XA   0  0.25050  0.25050 UNCH S2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.163000    0.983200    8.788500     1XA   0 -0.50000 -0.50000 UNCH O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0    5.726000   -2.037400    5.565900     1XA   0 -0.50000 -0.50000 UNCH O2      4
   2     1 1     2 1     9 2     0 0     0 0     0 0    5.749300   -0.986300    7.977300     1XA   0  0.11200  0.11200 UNCH C1      5
   3     2 1     7 1    11 1    12 1     0 0     0 0    7.658100   -0.301400    6.203700     1XA   0  0.19350  0.19350 UNCH C2      6
   3     6 1     8 1    13 1    14 1     0 0     0 0    6.784300    0.864800    5.757200     1XA   0  0.00000  0.00000 UNCH C3      7
   3     1 1     7 1    15 1    16 1     0 0     0 0    5.992100    1.476200    6.902800     1XA   0  0.19350  0.19350 UNCH C4      8
   2     5 2    10 1    17 1     0 0     0 0     0 0    5.785600   -1.427200    9.245100     1XA   0 -0.28820 -0.28820 UNCH C5      9
   3     9 1    18 1    19 1    20 1     0 0     0 0    6.577500   -2.561500    9.813900     1XA   0  0.13820  0.13820 UNCH C6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.304400   -0.022500    7.042700     1XA   0  0.00000  0.00000 UNCH H21    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.303800   -0.614600    5.376800     1XA   0  0.00000  0.00000 UNCH H22    12
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.112000    0.558800    4.946400     1XA   0  0.00000  0.00000 UNCH H31    13
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.440400    1.641200    5.344800     1XA   0  0.00000  0.00000 UNCH H32    14
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.494100    2.389600    6.561700     1XA   0  0.00000  0.00000 UNCH H41    15
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.646400    1.746700    7.738900     1XA   0  0.00000  0.00000 UNCH H42    16
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.161100   -0.923100    9.983900     1XA   0  0.15000  0.15000 UNCH H51    17
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.213400   -3.066600    9.083500     1XA   0  0.00000  0.00000 UNCH H61    18
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.222100   -2.191300   10.617300     1XA   0  0.00000  0.00000 UNCH H62    19
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.898100   -3.306600   10.239800     1XA   0  0.00000  0.00000 UNCH H63    20
   20    [GAKPEN,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     9 1    11 2    12 2     0 0     0 0    7.761000    6.593900   -3.149300     1XA   0  1.32600  1.32600 UNCH S1      1
   2     1 1     3 2    10 1     0 0     0 0     0 0    8.862900    7.943900   -3.012900     1XA   0 -0.15520 -0.15520 UNCH C2      2
   2     2 2     4 1    13 1     0 0     0 0     0 0    8.218700    9.123800   -3.071100     1XA   0 -0.17840 -0.17840 UNCH C3      3
   2     3 1     5 2     9 1     0 0     0 0     0 0    6.775800    8.971900   -3.232100     1XA   0  0.02840  0.02840 UNCH C31     4
   2     4 2     6 1    14 1     0 0     0 0     0 0    5.821900    9.972000   -3.326500     1XA   0 -0.15000 -0.15000 UNCH C4      5
   2     5 1     7 2    15 1     0 0     0 0     0 0    4.477400    9.605500   -3.479000     1XA   0 -0.15000 -0.15000 UNCH C5      6
   2     6 2     8 1    16 1     0 0     0 0     0 0    4.096600    8.252400   -3.535800     1XA   0 -0.15000 -0.15000 UNCH C6      7
   2     7 1     9 2    17 1     0 0     0 0     0 0    5.054000    7.243700   -3.441100     1XA   0 -0.15000 -0.15000 UNCH C7      8
   2     1 1     4 1     8 2     0 0     0 0     0 0    6.370100    7.640400   -3.291500     1XA   0 -0.00900 -0.00900 UNCH C71     9
   3     2 1    18 1    19 1    20 1     0 0     0 0   10.313300    7.690300   -2.855500     1XA   0  0.13820  0.13820 UNCH C21    10
  15     1 2     0 0     0 0     0 0     0 0     0 0    7.945700    5.918400   -4.416400     1XA   0 -0.65000 -0.65000 UNCH O1     11
  15     1 2     0 0     0 0     0 0     0 0     0 0    7.666500    5.890700   -1.887400     1XA   0 -0.65000 -0.65000 UNCH O2     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    8.690100   10.094300   -3.008400     1XA   0  0.15000  0.15000 UNCH H3     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.098900   11.021100   -3.284400     1XA   0  0.15000  0.15000 UNCH H4     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.714900   10.378600   -3.554700     1XA   0  0.15000  0.15000 UNCH H5     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.046500    7.993300   -3.654600     1XA   0  0.15000  0.15000 UNCH H6     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.781100    6.194500   -3.482700     1XA   0  0.15000  0.15000 UNCH H7     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   10.877300    8.625800   -2.783000     1XA   0  0.00000  0.00000 UNCH H211   18
  41    10 1     0 0     0 0     0 0     0 0     0 0   10.700400    7.130000   -3.712100     1XA   0  0.00000  0.00000 UNCH H212   19
  41    10 1     0 0     0 0     0 0     0 0     0 0   10.505500    7.110700   -1.947300     1XA   0  0.00000  0.00000 UNCH H213   20
   15    [GAKTAN,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1     7 1     0 0     0 0     0 0     0 0    5.410100    2.472200    3.952000     1XA   0 -0.13800 -0.13800 UNCH S1      1
  49     8 1     9 1     0 0     0 0     0 0     0 0    7.132700   -0.263100    0.959700     1XA   0 -0.08000 -0.08000 UNCH S2      2
  49    10 1    11 1     0 0     0 0     0 0     0 0    2.147700   -0.273500    5.056700     1XA   0 -0.08000 -0.08000 UNCH S3      3
   2     1 1     5 1    11 2     0 0     0 0     0 0    4.062700    1.218200    4.339100     1XA   0  0.09400  0.09400 UNCH C1      4
   2     4 1     6 1    10 2     0 0     0 0     0 0    4.159400    0.013500    3.566100     1XA   0 -0.01300 -0.01300 UNCH C2      5
   2     5 1     7 1     9 2     0 0     0 0     0 0    5.280000    0.015800    2.645100     1XA   0 -0.01300 -0.01300 UNCH C3      6
   2     1 1     6 1     8 2     0 0     0 0     0 0    6.054100    1.222400    2.702500     1XA   0  0.09400  0.09400 UNCH C4      7
   2     2 1     7 2    12 1     0 0     0 0     0 0    7.103400    1.221900    1.838600     1XA   0 -0.12200 -0.12200 UNCH C5      8
   2     2 1     6 2    13 1     0 0     0 0     0 0    5.731700   -0.895100    1.749000     1XA   0 -0.11000 -0.11000 UNCH C6      9
   2     3 1     5 2    14 1     0 0     0 0     0 0    3.195000   -0.900400    3.833800     1XA   0 -0.11000 -0.11000 UNCH C7     10
   2     3 1     4 2    15 1     0 0     0 0     0 0    3.011900    1.213300    5.201200     1XA   0 -0.12200 -0.12200 UNCH C8     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.833500    2.004700    1.688300     1XA   0  0.15000  0.15000 UNCH H5     12
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.348900   -1.874700    1.500200     1XA   0  0.15000  0.15000 UNCH H6     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.027600   -1.879600    3.408000     1XA   0  0.15000  0.15000 UNCH H7     14
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.721000    1.994000    5.890000     1XA   0  0.15000  0.15000 UNCH H8     15
    9    [GANHUY,9,9,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    1.792700    1.476500    8.096300     1XA   0 -0.57000 -0.57000 UNCH O1      1
  15     5 2     0 0     0 0     0 0     0 0     0 0   -1.263000    0.843700    7.597000     1XA   0 -0.57000 -0.57000 UNCH O2      2
  16     7 1     9 1     0 0     0 0     0 0     0 0    1.427800    4.348100    6.552100     1XA   0 -0.52700 -0.52700 UNCH O4      3
   2     1 2     5 1     7 1     0 0     0 0     0 0    0.891000    2.065400    7.558300     1XA   0  0.64100  0.64100 UNCH C1      4
   2     2 2     4 1     6 1     0 0     0 0     0 0   -0.550900    1.773200    7.319400     1XA   0  0.64100  0.64100 UNCH C2      5
   2     5 1     7 2     8 1     0 0     0 0     0 0   -0.634000    3.066500    6.645700     1XA   0 -0.22100 -0.22100 UNCH C3      6
   2     3 1     4 1     6 2     0 0     0 0     0 0    0.680400    3.353400    6.853100     1XA   0  0.00600  0.00600 UNCH C4      7
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.427300    3.622500    6.153200     1XA   0  0.15000  0.15000 UNCH H3      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    2.333500    4.179200    6.879600     1XA   0  0.45000  0.45000 UNCH H40     9
   17    [GAPMEP,17,17,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    0.481200    1.421900    7.751700     1XA   0 -0.11000 -0.11000 GAPM BR1     1
  49     3 2     4 2     5 1    12 1     0 0     0 0    1.404800    2.286900    4.940000     1XA   0  1.32600  1.32600 GAPM S1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    2.464000    3.195600    5.330000     1XA   0 -0.65000 -0.65000 GAPM O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.129600    2.741800    4.423600     1XA   0 -0.65000 -0.65000 GAPM O2      4
   2     1 1     2 1     6 2     0 0     0 0     0 0    1.197400    1.013500    6.111500     1XA   0  0.09300  0.09300 GAPM C2      5
   2     5 2     7 1    13 1     0 0     0 0     0 0    1.605700   -0.181100    5.658100     1XA   0 -0.17840 -0.17840 GAPM C3      6
   2     6 1     8 2    12 1     0 0     0 0     0 0    2.120900   -0.108300    4.295000     1XA   0  0.02840  0.02840 GAPM C31     7
   2     7 2     9 1    17 1     0 0     0 0     0 0    2.622400   -1.141500    3.520600     1XA   0 -0.15000 -0.15000 GAPM C4      8
   2     8 1    10 2    16 1     0 0     0 0     0 0    3.069600   -0.852200    2.224000     1XA   0 -0.15000 -0.15000 GAPM C5      9
   2     9 2    11 1    15 1     0 0     0 0     0 0    3.013800    0.457200    1.712300     1XA   0 -0.15000 -0.15000 GAPM C6     10
   2    10 1    12 2    14 1     0 0     0 0     0 0    2.509800    1.499400    2.488600     1XA   0 -0.15000 -0.15000 GAPM C7     11
   2     2 1     7 1    11 2     0 0     0 0     0 0    2.077400    1.179400    3.762400     1XA   0 -0.00900 -0.00900 GAPM C71    12
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.569200   -1.105900    6.215100     1XA   0  0.15000  0.15000 GAPM H3     13
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.458500    2.515700    2.111900     1XA   0  0.15000  0.15000 GAPM H7     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.367400    0.655700    0.702400     1XA   0  0.15000  0.15000 GAPM H6     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.466900   -1.652000    1.601400     1XA   0  0.15000  0.15000 GAPM H5     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.673200   -2.158400    3.898900     1XA   0  0.15000  0.15000 GAPM H4     17
   13    [GAVKOD,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1     3 1     0 0     0 0     0 0     0 0    5.106500    3.134700    0.415800     1XA   0 -0.11710 -0.11710 GAVK O1      1
  18     4 1     0 0     0 0     0 0     0 0     0 0    4.322400    1.195800    1.371900     1XA   0 -0.63300 -0.63300 GAVK O2      2
  25     1 1     6 2     0 0     0 0     0 0     0 0    6.296700    3.865300    0.427700     1XA   0 -0.40970 -0.40970 GAVK N1      3
  31     1 1     2 1     7 2     0 0     0 0     0 0    5.297400    1.973000    1.235400     1XA   0  0.95300  0.95300 GAVK N2      4
  25    10 1     9 1     7 1     0 0     0 0     0 0    7.060700    1.082500    2.564700     1XA   0 -0.88300 -0.88300 GAVK N3      5
   2     3 2     8 1     7 1     0 0     0 0     0 0    7.146900    3.192300    1.213200     1XA   0  0.10780  0.10780 GAVK C1      6
   2     4 2     5 1     6 1     0 0     0 0     0 0    6.550300    2.025800    1.729100     1XA   0  0.00100  0.00100 GAVK C2      7
   3     6 1    13 1    12 1    11 1     0 0     0 0    8.516500    3.706300    1.441200     1XA   0  0.18100  0.18100 GAVK C3      8
  43     5 1     0 0     0 0     0 0     0 0     0 0    6.451600    0.359500    2.952200     1XA   0  0.40000  0.40000 GAVK H1      9
  43     5 1     0 0     0 0     0 0     0 0     0 0    7.924700    1.212600    3.084300     1XA   0  0.40000  0.40000 GAVK H2     10
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.660400    3.949800    2.498700     1XA   0  0.00000  0.00000 GAVK H31    11
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.712500    4.610800    0.856100     1XA   0  0.00000  0.00000 GAVK H32    12
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.259300    2.954000    1.156700     1XA   0  0.00000  0.00000 GAVK H33    13
   22    [GAVMEV,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     5 2     8 1     0 0     0 0     0 0    2.708700   -1.408600    1.022000     1XA   0 -0.01300 -0.01300 UNCH C1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0    1.862600    0.021400    0.560100     1XA   0 -0.08000 -0.08000 UNCH S2      2
   2     2 1     4 2     7 1     0 0     0 0     0 0    2.895100    0.958200    1.562000     1XA   0  0.19810  0.19810 UNCH C3      3
  25     3 2     5 1     0 0     0 0     0 0     0 0    3.823500    0.288400    2.208900     1XA   0 -0.56530 -0.56530 UNCH N4      4
   2     1 2     4 1     6 1     0 0     0 0     0 0    3.716900   -1.042500    1.896500     1XA   0  0.28920  0.28920 UNCH C5      5
  16     5 1    14 1     0 0     0 0     0 0     0 0    4.563700   -1.927200    2.442300     1XA   0 -0.51200 -0.51200 UNCH O6      6
   3     3 1    15 1    19 1    20 1     0 0     0 0    2.705000    2.431400    1.651600     1XA   0  0.18000  0.18000 UNCH C7      7
   2     1 1     9 2    13 1     0 0     0 0     0 0    2.334500   -2.718200    0.473000     1XA   0  0.05300  0.05300 UNCH C8      8
   2     8 2    10 1    16 1     0 0     0 0     0 0    0.991100   -3.108600    0.352500     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     9 1    11 2    21 1     0 0     0 0     0 0    0.651900   -4.359000   -0.173100     1XA   0 -0.15000 -0.15000 UNCH C10    10
   2    10 2    12 1    17 1     0 0     0 0     0 0    1.650800   -5.238200   -0.583400     1XA   0 -0.15000 -0.15000 UNCH C11    11
   2    11 1    13 2    22 1     0 0     0 0     0 0    2.988500   -4.870000   -0.466100     1XA   0 -0.15000 -0.15000 UNCH C12    12
   2     8 1    12 2    18 1     0 0     0 0     0 0    3.326900   -3.619900    0.059700     1XA   0 -0.15000 -0.15000 UNCH C13    13
  42     6 1     0 0     0 0     0 0     0 0     0 0    5.142900   -1.407900    3.025800     1XA   0  0.45000  0.45000 UNCH H6     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.828500    2.900400    0.670300     1XA   0  0.00000  0.00000 UNCH H72    15
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.190400   -2.448700    0.678000     1XA   0  0.15000  0.15000 UNCH H9     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.387400   -6.210800   -0.990600     1XA   0  0.15000  0.15000 UNCH H11    17
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.378900   -3.353800    0.141500     1XA   0  0.15000  0.15000 UNCH H13    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.442700    2.871400    2.330300     1XA   0  0.00000  0.00000 UNCH H71    19
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.708600    2.672800    2.035200     1XA   0  0.00000  0.00000 UNCH H73    20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.393100   -4.645700   -0.257500     1XA   0  0.15000  0.15000 UNCH H10    21
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.771900   -5.554200   -0.781300     1XA   0  0.15000  0.15000 UNCH H12    22
   31    [GAWWOQ,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 1     4 1     5 1     0 0     0 0    3.494100    0.932200   -0.001000     1XA   0  1.51030  1.51030 UNCH P1      1
  16     1 1    10 1     0 0     0 0     0 0     0 0    2.159300    1.762500    0.323100     1XA   0 -0.42120 -0.42120 UNCH O1      2
  18     1 1     0 0     0 0     0 0     0 0     0 0    3.600800    0.512700   -1.435400     1XA   0 -0.70000 -0.70000 UNCH O2      3
  16     1 1     9 1     0 0     0 0     0 0     0 0    4.612200    2.057100    0.342100     1XA   0 -0.55120 -0.55120 UNCH O3      4
  26     1 1     7 1    17 1     0 0     0 0     0 0    3.733000   -0.209000    1.157700     1XA   0 -0.80790 -0.80790 UNCH N1      5
  15    10 2     0 0     0 0     0 0     0 0     0 0    0.650700    0.156400   -0.259600     1XA   0 -0.57000 -0.57000 UNCH O4      6
   3     5 1     8 1    18 1    19 1     0 0     0 0    3.891100    0.254500    2.529800     1XA   0  0.27000  0.27000 UNCH C1      7
   3     7 1     9 1    20 1    21 1     0 0     0 0    4.994200    1.309600    2.609600     1XA   0  0.00000  0.00000 UNCH C2      8
   3     4 1     8 1    22 1    23 1     0 0     0 0    4.713400    2.486400    1.687600     1XA   0  0.28000  0.28000 UNCH C3      9
   2     2 1     6 2    11 1     0 0     0 0     0 0    0.928900    1.286000    0.102200     1XA   0  0.63380  0.63380 UNCH C4     10
   2    10 1    12 2    16 1     0 0     0 0     0 0   -0.091800    2.323100    0.408300     1XA   0  0.08620  0.08620 UNCH C5     11
   2    11 2    13 1    27 1     0 0     0 0     0 0   -1.441100    1.943400    0.403900     1XA   0 -0.15000 -0.15000 UNCH C6     12
   2    12 1    14 2    28 1     0 0     0 0     0 0   -2.437100    2.879600    0.687900     1XA   0 -0.15000 -0.15000 UNCH C7     13
   2    13 2    15 1    29 1     0 0     0 0     0 0   -2.091800    4.199400    0.974600     1XA   0 -0.15000 -0.15000 UNCH C8     14
   2    14 1    16 2    30 1     0 0     0 0     0 0   -0.752200    4.587100    0.975700     1XA   0 -0.15000 -0.15000 UNCH C9     15
   2    11 1    15 2    31 1     0 0     0 0     0 0    0.248000    3.653700    0.692600     1XA   0 -0.15000 -0.15000 UNCH C10    16
   3     5 1    24 1    25 1    26 1     0 0     0 0    2.924900   -1.417400    1.101200     1XA   0  0.27000  0.27000 UNCH C11    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.948100    0.672500    2.902400     1XA   0  0.00000  0.00000 UNCH H11    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.169000   -0.575000    3.191200     1XA   0  0.00000  0.00000 UNCH H12    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.949200    0.848200    2.327800     1XA   0  0.00000  0.00000 UNCH H21    20
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.091200    1.663500    3.641900     1XA   0  0.00000  0.00000 UNCH H22    21
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.532900    3.209300    1.748200     1XA   0  0.00000  0.00000 UNCH H31    22
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.793600    3.006400    1.975800     1XA   0  0.00000  0.00000 UNCH H32    23
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.846700   -1.782000    0.071800     1XA   0  0.00000  0.00000 UNCH H111   24
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.914800   -1.249300    1.486400     1XA   0  0.00000  0.00000 UNCH H112   25
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.385300   -2.221900    1.685000     1XA   0  0.00000  0.00000 UNCH H113   26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.722800    0.916600    0.176500     1XA   0  0.15000  0.15000 UNCH H6     27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.482300    2.579100    0.681300     1XA   0  0.15000  0.15000 UNCH H7     28
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.868900    4.928500    1.192000     1XA   0  0.15000  0.15000 UNCH H8     29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.487300    5.619500    1.191800     1XA   0  0.15000  0.15000 UNCH H9     30
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.283600    3.983800    0.688400     1XA   0  0.15000  0.15000 UNCH H10    31
   32    [GEHBOK,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     4 1     5 1    12 1     0 0     0 0    2.424600    2.589500    1.238700     1XA   0  0.02800  0.02800 GEHB C1      1
   3     1 1     3 1    21 1    22 1     0 0     0 0    2.533600    3.182500    2.674800     1XA   0  0.00000  0.00000 GEHB C2      2
   3     2 1     4 1     8 1     9 1     0 0     0 0    1.509400    2.098000    3.117600     1XA   0  0.40100  0.40100 GEHB C3      3
   3     1 1     3 1    23 1    24 1     0 0     0 0    0.989500    2.120400    1.652600     1XA   0  0.00000  0.00000 GEHB C4      4
   2     1 1     6 2     7 1     0 0     0 0     0 0    3.429600    1.497600    0.996000     1XA   0  0.87100  0.87100 GEHB C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.001500    0.302500    1.186700     1XA   0 -0.90000 -0.90000 GEHB O6      6
  18     5 1     0 0     0 0     0 0     0 0     0 0    4.653800    1.785400    0.874900     1XA   0 -0.90000 -0.90000 GEHB O7      7
  32     3 1    25 1    26 1    27 1     0 0     0 0    2.143800    0.778400    3.470200     1XA   0 -0.82200 -0.82200 GEHB N8      8
   2     3 1    10 2    11 1     0 0     0 0     0 0    0.484500    2.468300    4.193300     1XA   0  0.87100  0.87100 GEHB C9      9
  15     9 2     0 0     0 0     0 0     0 0     0 0    0.005000    3.636500    4.221900     1XA   0 -0.90000 -0.90000 GEHB O10    10
  18     9 1     0 0     0 0     0 0     0 0     0 0    0.223800    1.506800    4.991600     1XA   0 -0.90000 -0.90000 GEHB O11    11
  49     1 1    13 2    14 2    15 1     0 0     0 0    2.577700    3.658400   -0.150900     1XA   0  1.21000  1.21000 GEHB S12    12
  15    12 2     0 0     0 0     0 0     0 0     0 0    3.615500    4.656400    0.064700     1XA   0 -0.65000 -0.65000 GEHB O13    13
  15    12 2     0 0     0 0     0 0     0 0     0 0    2.548200    2.909500   -1.399100     1XA   0 -0.65000 -0.65000 GEHB O14    14
   2    12 1    16 2    20 1     0 0     0 0     0 0    1.075000    4.656400   -0.234600     1XA   0 -0.00900 -0.00900 GEHB C15    15
   2    15 2    17 1    28 1     0 0     0 0     0 0    0.967000    5.803100    0.556800     1XA   0 -0.15000 -0.15000 GEHB C16    16
   2    16 1    18 2    29 1     0 0     0 0     0 0   -0.196900    6.568800    0.496000     1XA   0 -0.15000 -0.15000 GEHB C17    17
   2    17 2    19 1    30 1     0 0     0 0     0 0   -1.234300    6.199300   -0.362300     1XA   0 -0.15000 -0.15000 GEHB C18    18
   2    18 1    20 2    31 1     0 0     0 0     0 0   -1.111000    5.066000   -1.168100     1XA   0 -0.15000 -0.15000 GEHB C19    19
   2    15 1    19 2    32 1     0 0     0 0     0 0    0.047400    4.291300   -1.110700     1XA   0 -0.15000 -0.15000 GEHB C20    20
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.177500    4.213900    2.771500     1XA   0  0.00000  0.00000 GEHB H21    21
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.519200    3.127500    3.148800     1XA   0  0.00000  0.00000 GEHB H22    22
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.640200    1.167700    1.241800     1XA   0  0.00000  0.00000 GEHB H23    23
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.184600    2.846800    1.496600     1XA   0  0.00000  0.00000 GEHB H24    24
  44     8 1     0 0     0 0     0 0     0 0     0 0    2.987500    0.892200    4.029800     1XA   0  0.45000  0.45000 GEHB H25    25
  44     8 1     0 0     0 0     0 0     0 0     0 0    1.446100    0.282800    4.056200     1XA   0  0.45000  0.45000 GEHB H26    26
  44     8 1     0 0     0 0     0 0     0 0     0 0    2.396300    0.216900    2.618400     1XA   0  0.45000  0.45000 GEHB H27    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.773900    6.100900    1.221900     1XA   0  0.15000  0.15000 GEHB H28    28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.296600    7.450600    1.123800     1XA   0  0.15000  0.15000 GEHB H29    29
  41    18 1     0 0     0 0     0 0     0 0     0 0   -2.141300    6.796700   -0.401300     1XA   0  0.15000  0.15000 GEHB H30    30
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.918600    4.784700   -1.838600     1XA   0  0.15000  0.15000 GEHB H31    31
  41    20 1     0 0     0 0     0 0     0 0     0 0    0.139600    3.411100   -1.742400     1XA   0  0.15000  0.15000 GEHB H32    32
   21    [GEHPUE,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     8 1     0 0     0 0     0 0     0 0    2.143100    7.140500   11.912900     1XA   0  0.00800  0.00800 UNCH S1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0    0.899800    8.730900   11.523600     1XA   0  0.00000  0.00000 UNCH S2      2
  49     2 1    10 1     0 0     0 0     0 0     0 0    1.370200    9.360300    9.624700     1XA   0  0.00800  0.00800 UNCH S3      3
  15    12 2     0 0     0 0     0 0     0 0     0 0    1.507900    5.801900    9.217500     1XA   0 -0.57000 -0.57000 UNCH O1      4
  15    13 2     0 0     0 0     0 0     0 0     0 0   -0.108600    3.448700   11.199500     1XA   0 -0.57000 -0.57000 UNCH O2      5
  15    14 2     0 0     0 0     0 0     0 0     0 0   -1.142000    9.658100    7.867400     1XA   0 -0.57000 -0.57000 UNCH O3      6
  15    15 2     0 0     0 0     0 0     0 0     0 0   -0.820200    6.219700    7.418700     1XA   0 -0.57000 -0.57000 UNCH O4      7
  25     1 1    12 1    16 1     0 0     0 0     0 0    1.224900    5.776800   11.533800     1XA   0 -0.43800 -0.43800 UNCH N1      8
  25    13 1    17 1    18 1     0 0     0 0     0 0   -0.418000    3.833700    8.962000     1XA   0 -0.80000 -0.80000 UNCH N2      9
  25     3 1    14 1    19 1     0 0     0 0     0 0    0.578200    8.264600    8.618600     1XA   0 -0.43800 -0.43800 UNCH N3     10
  25    15 1    20 1    21 1     0 0     0 0     0 0   -2.136600    7.693100    6.271100     1XA   0 -0.80000 -0.80000 UNCH N4     11
   2     4 2     8 1    13 1     0 0     0 0     0 0    1.057300    5.318300   10.248100     1XA   0  0.63000  0.63000 UNCH C1     12
   2     5 2     9 1    12 1     0 0     0 0     0 0    0.131800    4.089100   10.186600     1XA   0  0.63000  0.63000 UNCH C2     13
   2     6 2    10 1    15 1     0 0     0 0     0 0   -0.572500    8.576200    7.937600     1XA   0  0.63000  0.63000 UNCH C3     14
   2     7 2    11 1    14 1     0 0     0 0     0 0   -1.174600    7.366700    7.187900     1XA   0  0.63000  0.63000 UNCH C4     15
  43     8 1     0 0     0 0     0 0     0 0     0 0    0.805800    5.228500   12.281000     1XA   0  0.37000  0.37000 UNCH H1     16
  43     9 1     0 0     0 0     0 0     0 0     0 0   -0.353100    4.541100    8.226300     1XA   0  0.37000  0.37000 UNCH H2     17
  43     9 1     0 0     0 0     0 0     0 0     0 0   -1.145900    3.138300    8.888900     1XA   0  0.37000  0.37000 UNCH H3     18
  43    10 1     0 0     0 0     0 0     0 0     0 0    0.930500    7.304500    8.576900     1XA   0  0.37000  0.37000 UNCH H4     19
  43    11 1     0 0     0 0     0 0     0 0     0 0   -2.451400    8.656300    6.204600     1XA   0  0.37000  0.37000 UNCH H5     20
  43    11 1     0 0     0 0     0 0     0 0     0 0   -2.640400    6.965600    5.785600     1XA   0  0.37000  0.37000 UNCH H6     21
   38    [GEHXEW,38,38,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    3.497200    0.440600    9.049900     1XA   0 -0.04000 -0.04000 UNCH CL1     1
  25     1 1     3 1     9 1     0 0     0 0     0 0    3.014600   -0.465900   10.434500     1XA   0 -0.37910 -0.37910 UNCH N3      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    3.189100    0.094100   11.673300     1XA   0  0.65000  0.65000 UNCH C4      3
  16     3 1     7 1     0 0     0 0     0 0     0 0    4.268100    0.894100   11.839900     1XA   0 -0.43000 -0.43000 UNCH O1      4
  25     3 2     6 1     0 0     0 0     0 0     0 0    2.338900   -0.168600   12.628000     1XA   0 -0.69600 -0.69600 UNCH N1      5
   3     5 1     9 1    11 1    17 1     0 0     0 0    1.375100   -1.117600   11.965600     1XA   0  0.61510  0.61510 UNCH C7      6
   3     4 1     8 1    21 1    22 1     0 0     0 0    4.413900    1.503800   13.130300     1XA   0  0.28000  0.28000 UNCH C8      7
   3     7 1    23 1    24 1    25 1     0 0     0 0    5.651100    2.379800   13.099900     1XA   0  0.00000  0.00000 UNCH C9      8
   3     2 1     6 1    10 1    20 1     0 0     0 0    1.659100   -0.992100   10.401300     1XA   0  0.61510  0.61510 UNCH C1      9
  25     9 1    16 2     0 0     0 0     0 0     0 0    0.586400   -0.079100    9.868500     1XA   0 -0.69600 -0.69600 UNCH N2     10
  25     6 1    12 1    16 1     0 0     0 0     0 0   -0.032400   -0.752800   11.994400     1XA   0 -0.37910 -0.37910 UNCH N4     11
  57    11 1     0 0     0 0     0 0     0 0     0 0   -0.605900   -0.108300   13.486900     1XA   0 -0.04000 -0.04000 UNCH CL2    12
  16    14 1    16 1     0 0     0 0     0 0     0 0   -1.446700    0.633500   10.780200     1XA   0 -0.43000 -0.43000 UNCH O4     13
   3    13 1    15 1    34 1    35 1     0 0     0 0   -1.672700    1.394400    9.585100     1XA   0  0.28000  0.28000 UNCH C15    14
   3    14 1    36 1    37 1    38 1     0 0     0 0   -3.002900    2.108200    9.726200     1XA   0  0.00000  0.00000 UNCH C16    15
   2    10 2    11 1    13 1     0 0     0 0     0 0   -0.280800   -0.051200   10.843400     1XA   0  0.65000  0.65000 UNCH C10    16
   3     6 1    18 1    26 1    27 1     0 0     0 0    1.614800   -2.504200   12.585600     1XA   0  0.00000  0.00000 UNCH C11    17
   3    17 1    19 1    28 1    29 1     0 0     0 0    1.286600   -3.666400   11.661700     1XA   0  0.00000  0.00000 UNCH C12    18
   3    18 1    20 1    30 1    31 1     0 0     0 0    2.045300   -3.530800   10.351100     1XA   0  0.00000  0.00000 UNCH C13    19
   3     9 1    19 1    32 1    33 1     0 0     0 0    1.577000   -2.298200    9.593800     1XA   0  0.00000  0.00000 UNCH C14    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.533200    2.116500   13.352600     1XA   0  0.00000  0.00000 UNCH H81    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.530200    0.727100   13.894200     1XA   0  0.00000  0.00000 UNCH H82    22
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.560400    3.147900   12.324700     1XA   0  0.00000  0.00000 UNCH H91    23
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.538300    1.785700   12.857000     1XA   0  0.00000  0.00000 UNCH H92    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.806800    2.868900   14.065500     1XA   0  0.00000  0.00000 UNCH H93    25
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.049200   -2.612600   13.519300     1XA   0  0.00000  0.00000 UNCH H111   26
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.671700   -2.599900   12.871500     1XA   0  0.00000  0.00000 UNCH H112   27
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.565500   -4.607200   12.150000     1XA   0  0.00000  0.00000 UNCH H121   28
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.207000   -3.710100   11.475600     1XA   0  0.00000  0.00000 UNCH H122   29
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.124200   -3.474100   10.538100     1XA   0  0.00000  0.00000 UNCH H131   30
  41    19 1     0 0     0 0     0 0     0 0     0 0    1.873600   -4.421100    9.735300     1XA   0  0.00000  0.00000 UNCH H132   31
  41    20 1     0 0     0 0     0 0     0 0     0 0    0.536100   -2.475600    9.289000     1XA   0  0.00000  0.00000 UNCH H141   32
  41    20 1     0 0     0 0     0 0     0 0     0 0    2.143800   -2.210300    8.658800     1XA   0  0.00000  0.00000 UNCH H142   33
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.704200    0.722300    8.720400     1XA   0  0.00000  0.00000 UNCH H151   34
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.870900    2.130000    9.456700     1XA   0  0.00000  0.00000 UNCH H152   35
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.222200    2.704500    8.836200     1XA   0  0.00000  0.00000 UNCH H161   36
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.813100    1.387300    9.877600     1XA   0  0.00000  0.00000 UNCH H162   37
  41    15 1     0 0     0 0     0 0     0 0     0 0   -2.995700    2.767200   10.600800     1XA   0  0.00000  0.00000 UNCH H163   38
   16    [GEJYOJ,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     8 2     7 1     0 0     0 0     0 0     0 0    0.149500    2.364200    2.603500     1XA   0 -0.50240 -0.50240 GEJY P1      1
  56     8 1     0 0     0 0     0 0     0 0     0 0    1.421400    0.693800    0.987000     1XA   0 -0.22200 -0.22200 GEJY F1      2
  56     7 1     0 0     0 0     0 0     0 0     0 0   -0.981200    0.565000    4.251900     1XA   0 -0.34000 -0.34000 GEJY F2      3
  56     7 1     0 0     0 0     0 0     0 0     0 0   -0.801600   -0.149600    2.216100     1XA   0 -0.34000 -0.34000 GEJY F3      4
  56     7 1     0 0     0 0     0 0     0 0     0 0    0.950000   -0.066700    3.505000     1XA   0 -0.34000 -0.34000 GEJY F4      5
  26    10 1     9 1     8 1     0 0     0 0     0 0    1.742700    2.862600    0.408900     1XA   0 -0.78820 -0.78820 GEJY N1      6
   3     1 1     3 1     4 1     5 1     0 0     0 0   -0.174700    0.616500    3.151700     1XA   0  1.27500  1.27500 GEJY C1      7
   2     1 2     2 1     6 1     0 0     0 0     0 0    1.145600    1.970600    1.280300     1XA   0  0.51940  0.51940 GEJY C2      8
   3     6 1    13 1    12 1    11 1     0 0     0 0    1.812700    4.296400    0.674400     1XA   0  0.36910  0.36910 GEJY C3      9
   3     6 1    16 1    15 1    14 1     0 0     0 0    2.717800    2.360700   -0.554900     1XA   0  0.36910  0.36910 GEJY C4     10
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.819000    4.713200    0.867700     1XA   0  0.00000  0.00000 GEJY H31    11
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.216800    4.844400   -0.183900     1XA   0  0.00000  0.00000 GEJY H32    12
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.460900    4.495400    1.534300     1XA   0  0.00000  0.00000 GEJY H33    13
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.897100    3.084200   -1.357300     1XA   0  0.00000  0.00000 GEJY H41    14
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.669800    2.152500   -0.056000     1XA   0  0.00000  0.00000 GEJY H42    15
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.362200    1.441100   -1.031900     1XA   0  0.00000  0.00000 GEJY H43    16
   18    [GEKXEZ,18,18,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   -0.396400    2.349900    1.361700     1XA   0  0.27000  0.27000 GEKX C1      1
   3     1 1    10 1    11 1    12 1     0 0     0 0   -1.699200    1.559400    1.151800     1XA   0  0.00000  0.00000 GEKX C2      2
   3     1 1    13 1    14 1    15 1     0 0     0 0    0.781500    1.630100    0.682800     1XA   0  0.00000  0.00000 GEKX C3      3
   3     1 1    16 1    17 1    18 1     0 0     0 0   -0.561700    3.735100    0.706200     1XA   0  0.00000  0.00000 GEKX C4      4
  26     1 1     6 1     7 1     0 0     0 0     0 0   -0.128600    2.605400    2.795400     1XA   0 -0.63000 -0.63000 GEKX N1      5
  26     5 1     8 1     9 1     0 0     0 0     0 0   -0.051900    1.413900    3.600100     1XA   0 -0.72000 -0.72000 GEKX N2      6
  43     5 1     0 0     0 0     0 0     0 0     0 0    0.719900    3.173600    2.892900     1XA   0  0.36000  0.36000 GEKX H1      7
  43     6 1     0 0     0 0     0 0     0 0     0 0    0.558200    0.693200    3.210600     1XA   0  0.36000  0.36000 GEKX H2      8
  43     6 1     0 0     0 0     0 0     0 0     0 0   -0.972500    0.987400    3.730800     1XA   0  0.36000  0.36000 GEKX H3      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.946500    1.489200    0.086100     1XA   0  0.00000  0.00000 GEKX H21    10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.622700    0.534900    1.532500     1XA   0  0.00000  0.00000 GEKX H22    11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.544500    2.044100    1.654200     1XA   0  0.00000  0.00000 GEKX H23    12
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.723200    2.168300    0.841800     1XA   0  0.00000  0.00000 GEKX H31    13
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.623400    1.558300   -0.399700     1XA   0  0.00000  0.00000 GEKX H32    14
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.910300    0.609200    1.057800     1XA   0  0.00000  0.00000 GEKX H33    15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.771400    3.642300   -0.365900     1XA   0  0.00000  0.00000 GEKX H41    16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.390700    4.294400    1.156300     1XA   0  0.00000  0.00000 GEKX H42    17
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.346100    4.341200    0.811200     1XA   0  0.00000  0.00000 GEKX H43    18
   17    [GEMCEG,17,17,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    1.376400    1.376600    5.541000     1XA   0  0.01000  0.01000 UNCH C1      1
   3     1 1     3 1     6 1     7 1     0 0     0 0    2.803000    1.362000    4.964100     1XA   0  0.01000  0.01000 UNCH C2      2
   3     1 1     2 1    10 1    11 1     0 0     0 0    1.844600    0.223400    4.675400     1XA   0 -0.20000 -0.20000 UNCH C3      3
   1     1 1     8 3     0 0     0 0     0 0     0 0    1.194200    1.115400    6.952600     1XA   0  0.45210  0.45210 UNCH C4      4
   3     1 1    12 1    13 1    14 1     0 0     0 0    0.339500    2.312400    4.972000     1XA   0  0.09500  0.09500 UNCH C5      5
   3     2 1    15 1    16 1    17 1     0 0     0 0    3.169200    2.283600    3.827800     1XA   0  0.09500  0.09500 UNCH C6      6
   1     2 1     9 3     0 0     0 0     0 0     0 0    3.910400    1.087700    5.854200     1XA   0  0.45210  0.45210 UNCH C7      7
  24     4 3     0 0     0 0     0 0     0 0     0 0    1.024900    0.907100    8.080200     1XA   0 -0.55710 -0.55710 UNCH N1      8
  24     7 3     0 0     0 0     0 0     0 0     0 0    4.812200    0.868500    6.548800     1XA   0 -0.55710 -0.55710 UNCH N2      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.024700   -0.740600    5.145200     1XA   0  0.10000  0.10000 UNCH H1     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.438600    0.126000    3.673700     1XA   0  0.10000  0.10000 UNCH H2     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.517300    3.335200    5.321500     1XA   0  0.00000  0.00000 UNCH H3     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.336900    2.323700    3.877600     1XA   0  0.00000  0.00000 UNCH H4     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.666900    2.013600    5.287300     1XA   0  0.00000  0.00000 UNCH H5     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.106500    1.964900    3.357100     1XA   0  0.00000  0.00000 UNCH H6     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.410700    2.302600    3.039100     1XA   0  0.00000  0.00000 UNCH H7     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.302200    3.306800    4.195400     1XA   0  0.00000  0.00000 UNCH H8     17
   19    [GEMCOQ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1     4 1    10 1     0 0     0 0    3.992600    5.009300    1.066500     1XA   0  0.25300  0.25300 UNCH C1      1
   3     1 1     3 1     7 1    11 1     0 0     0 0    5.188500    5.831300    0.616400     1XA   0  0.25300  0.25300 UNCH C2      2
   3     1 1     2 1    12 1    13 1     0 0     0 0    4.948400    4.466400    0.029900     1XA   0 -0.20000 -0.20000 UNCH C3      3
   1     1 1     8 3     0 0     0 0     0 0     0 0    3.963500    4.359200    2.352000     1XA   0  0.45210  0.45210 UNCH C4      4
   3    10 1    14 1    15 1    16 1     0 0     0 0    2.033800    6.414100    1.200900     1XA   0  0.28000  0.28000 UNCH C5      5
   3    11 1    17 1    18 1    19 1     0 0     0 0    5.877900    7.217700   -1.242100     1XA   0  0.28000  0.28000 UNCH C6      6
   1     2 1     9 3     0 0     0 0     0 0     0 0    6.279400    6.042300    1.532900     1XA   0  0.45210  0.45210 UNCH C7      7
  24     4 3     0 0     0 0     0 0     0 0     0 0    3.941800    3.837200    3.388000     1XA   0 -0.55710 -0.55710 UNCH N1      8
  24     7 3     0 0     0 0     0 0     0 0     0 0    7.174500    6.208100    2.252000     1XA   0 -0.55710 -0.55710 UNCH N2      9
  16     1 1     5 1     0 0     0 0     0 0     0 0    2.684700    5.343500    0.522900     1XA   0 -0.42800 -0.42800 UNCH O1     10
  16     2 1     6 1     0 0     0 0     0 0     0 0    4.890700    6.964400   -0.247400     1XA   0 -0.42800 -0.42800 UNCH O2     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.587700    4.398800   -0.990000     1XA   0  0.10000  0.10000 UNCH H1     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    5.613800    3.656400    0.308500     1XA   0  0.10000  0.10000 UNCH H2     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.690800    7.284200    1.286800     1XA   0  0.00000  0.00000 UNCH H3     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.708800    6.090600    2.193900     1XA   0  0.00000  0.00000 UNCH H4     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.151100    6.698600    0.622100     1XA   0  0.00000  0.00000 UNCH H5     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.508400    8.013100   -1.894900     1XA   0  0.00000  0.00000 UNCH H6     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.057000    6.324800   -1.848000     1XA   0  0.00000  0.00000 UNCH H7     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.810400    7.553400   -0.779700     1XA   0  0.00000  0.00000 UNCH H8     19
   27    [GEMDAD,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1     4 1     6 1     0 0     0 0    2.919600    2.632500    4.197700     1XA   0  0.26300  0.26300 UNCH C1      1
   3     1 1     3 1     9 1    11 1     0 0     0 0    4.232200    2.885200    4.997000     1XA   0  0.26300  0.26300 UNCH C2      2
   3     1 1     2 1    14 1    15 1     0 0     0 0    4.275200    2.481800    3.536400     1XA   0 -0.20000 -0.20000 UNCH C3      3
   1     1 1     5 3     0 0     0 0     0 0     0 0    2.209800    1.387300    4.471600     1XA   0  0.45210  0.45210 UNCH C4      4
  24     4 3     0 0     0 0     0 0     0 0     0 0    1.609000    0.412900    4.667900     1XA   0 -0.55710 -0.55710 UNCH N1      5
  26     1 1     7 1     8 1     0 0     0 0     0 0    2.090300    3.814400    3.749100     1XA   0 -0.69800 -0.69800 UNCH N2      6
   3     6 1    16 1    17 1    18 1     0 0     0 0    1.427700    3.588300    2.462600     1XA   0  0.27000  0.27000 UNCH C5      7
   3     6 1    19 1    20 1    21 1     0 0     0 0    1.115100    4.236200    4.758400     1XA   0  0.27000  0.27000 UNCH C6      8
   1     2 1    10 3     0 0     0 0     0 0     0 0    4.576500    4.275200    5.277600     1XA   0  0.45210  0.45210 UNCH C7      9
  24     9 3     0 0     0 0     0 0     0 0     0 0    4.880900    5.367000    5.531100     1XA   0 -0.55710 -0.55710 UNCH N3     10
  26     2 1    12 1    13 1     0 0     0 0     0 0    4.704800    1.844600    5.986800     1XA   0 -0.69800 -0.69800 UNCH N4     11
   3    11 1    22 1    23 1    24 1     0 0     0 0    4.133900    2.035200    7.323000     1XA   0  0.27000  0.27000 UNCH C8     12
   3    11 1    25 1    26 1    27 1     0 0     0 0    6.164600    1.754900    6.063800     1XA   0  0.27000  0.27000 UNCH C9     13
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.575700    3.224100    2.804100     1XA   0  0.10000  0.10000 UNCH H1     14
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.621000    1.483600    3.288400     1XA   0  0.10000  0.10000 UNCH H2     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.938400    4.506100    2.118000     1XA   0  0.00000  0.00000 UNCH H3     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.673200    2.795700    2.515400     1XA   0  0.00000  0.00000 UNCH H4     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.158900    3.314900    1.694200     1XA   0  0.00000  0.00000 UNCH H5     18
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.606600    4.426900    5.718400     1XA   0  0.00000  0.00000 UNCH H6     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.332000    3.487100    4.919500     1XA   0  0.00000  0.00000 UNCH H7     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.636300    5.174600    4.457400     1XA   0  0.00000  0.00000 UNCH H8     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.494400    2.951700    7.803100     1XA   0  0.00000  0.00000 UNCH H9     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.385000    1.187100    7.969500     1XA   0  0.00000  0.00000 UNCH H10    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.040800    2.082900    7.275700     1XA   0  0.00000  0.00000 UNCH H11    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.463100    0.912700    6.698000     1XA   0  0.00000  0.00000 UNCH H12    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.593100    1.568900    5.073000     1XA   0  0.00000  0.00000 UNCH H13    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.618100    2.666800    6.467800     1XA   0  0.00000  0.00000 UNCH H14    27
   19    [GERCUB,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    13 2    12 2    11 1     2 1     0 0     0 0    0.210100    2.312500    0.472000     1XA   0  1.47600  1.47600 GERC S1      1
   2     1 1    10 2     9 1     0 0     0 0     0 0    0.790500    1.421700    1.902500     1XA   0  0.77400  0.77400 GERC C1      2
   2     9 1     8 1     4 2     0 0     0 0     0 0    1.531900   -0.190200    3.230900     1XA   0  0.30900  0.30900 GERC C2      3
   2     3 2    10 1     5 1     0 0     0 0     0 0    1.412400    0.991000    3.986900     1XA   0  0.30900  0.30900 GERC C3      4
   2     4 1    14 1     6 2     0 0     0 0     0 0    1.729300    1.046000    5.337900     1XA   0 -0.10900 -0.10900 GERC C4      5
   2     5 2    15 1     7 1     0 0     0 0     0 0    2.178800   -0.156100    5.906300     1XA   0 -0.15000 -0.15000 GERC C5      6
   2     6 1    16 1     8 2     0 0     0 0     0 0    2.298800   -1.341400    5.148100     1XA   0 -0.15000 -0.15000 GERC C6      7
   2     3 1     7 2    17 1     0 0     0 0     0 0    1.975500   -1.385100    3.782800     1XA   0 -0.10900 -0.10900 GERC C7      8
  25     2 1     3 1    18 1     0 0     0 0     0 0    1.138300    0.125700    1.957000     1XA   0 -0.70000 -0.70000 GERC N1      9
  31     2 2     4 1    19 1     0 0     0 0     0 0    0.954200    1.950100    3.126900     1XA   0 -0.70000 -0.70000 GERC N2     10
  18     1 1     0 0     0 0     0 0     0 0     0 0   -1.003700    1.596300    0.083100     1XA   0 -0.81670 -0.81670 GERC O1     11
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.310000    2.193300   -0.483900     1XA   0 -0.81670 -0.81670 GERC O2     12
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.009800    3.662700    0.996100     1XA   0 -0.81670 -0.81670 GERC O3     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.632600    1.961800    5.907400     1XA   0  0.15000  0.15000 GERC H1     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.443200   -0.176400    6.964100     1XA   0  0.15000  0.15000 GERC H2     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.653100   -2.248700    5.638700     1XA   0  0.15000  0.15000 GERC H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.063100   -2.287200    3.190400     1XA   0  0.15000  0.15000 GERC H4     17
  43     9 1     0 0     0 0     0 0     0 0     0 0    1.084600   -0.455900    1.125600     1XA   0  0.45000  0.45000 GERC H5     18
  44    10 1     0 0     0 0     0 0     0 0     0 0    0.736400    2.934600    3.274800     1XA   0  0.45000  0.45000 GERC H6     19
   35    [GESCIQ,35,35,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   -0.215800    1.259900    2.701500     1XA   0 -0.08000 -0.08000 GESC S1      1
   2     1 1    19 1     3 2     0 0     0 0     0 0    1.189000    0.511000    3.316500     1XA   0  0.22400  0.22400 GESC C1      2
  31     2 2    10 1     4 1     0 0     0 0     0 0    1.325300   -0.721700    2.854800     1XA   0 -0.18100 -0.18100 GESC N1      3
   2     3 1     6 2     5 1     0 0     0 0     0 0    0.292400   -1.145200    2.017300     1XA   0  0.15200  0.15200 GESC C2      4
   3     4 1    22 1    21 1    20 1     0 0     0 0    0.301300   -2.518800    1.451100     1XA   0  0.18100  0.18100 GESC C3      5
   2     1 1     4 2     7 1     0 0     0 0     0 0   -0.654100   -0.151900    1.829000     1XA   0 -0.14000 -0.14000 GESC C4      6
   3     6 1    24 1    23 1     8 1     0 0     0 0   -1.927200   -0.184200    1.026500     1XA   0  0.18000  0.18000 GESC C5      7
   3     7 1    26 1    25 1     9 1     0 0     0 0   -3.105800   -0.704900    1.850000     1XA   0  0.28000  0.28000 GESC C6      8
  16     8 1    27 1     0 0     0 0     0 0     0 0   -2.854100   -2.046100    2.262900     1XA   0 -0.68000 -0.68000 GESC O1      9
   3     3 1    35 1    34 1    17 1     0 0     0 0    2.465500   -1.554000    3.276400     1XA   0  0.65750  0.65750 GESC C7     10
  25    18 1    12 2     0 0     0 0     0 0     0 0    5.011600   -0.586600    0.672800     1XA   0 -0.62000 -0.62000 GESC N2     11
   2    11 2    14 1    13 1     0 0     0 0     0 0    5.265900   -1.795200    0.147200     1XA   0  0.47650  0.47650 GESC C8     12
   3    12 1    30 1    29 1    28 1     0 0     0 0    6.260700   -1.883500   -0.967500     1XA   0  0.14350  0.14350 GESC C9     13
  25    12 1    15 2     0 0     0 0     0 0     0 0    4.715800   -2.937300    0.594500     1XA   0 -0.62000 -0.62000 GESC N3     14
   2    14 2    17 1    16 1     0 0     0 0     0 0    3.856100   -2.852600    1.613300     1XA   0  0.41000  0.41000 GESC C10    15
  25    15 1    32 1    31 1     0 0     0 0     0 0    3.340400   -4.072100    2.049700     1XA   0 -0.90000 -0.90000 GESC N4     16
   2    10 1    15 1    18 2     0 0     0 0     0 0    3.490400   -1.654700    2.194700     1XA   0 -0.14350 -0.14350 GESC C11    17
   2    11 1    17 2    33 1     0 0     0 0     0 0    4.129400   -0.543100    1.682500     1XA   0  0.16000  0.16000 GESC C12    18
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.874100    1.005800    3.994500     1XA   0  0.15000  0.15000 GESC H1     19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.635600   -2.750200    0.936400     1XA   0  0.00000  0.00000 GESC H2     20
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.426800   -3.270800    2.234700     1XA   0  0.00000  0.00000 GESC H3     21
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.099900   -2.623600    0.712300     1XA   0  0.00000  0.00000 GESC H4     22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.162600    0.816300    0.644500     1XA   0  0.00000  0.00000 GESC H5     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.777400   -0.828900    0.152000     1XA   0  0.00000  0.00000 GESC H6     24
  41     8 1     0 0     0 0     0 0     0 0     0 0   -4.015500   -0.696900    1.241100     1XA   0  0.00000  0.00000 GESC H7     25
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.273400   -0.094400    2.743200     1XA   0  0.00000  0.00000 GESC H8     26
  42     9 1     0 0     0 0     0 0     0 0     0 0   -3.687800   -2.383200    2.642500     1XA   0  0.40000  0.40000 GESC H9     27
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.250800   -0.967100   -1.565400     1XA   0  0.00000  0.00000 GESC H10    28
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.026400   -2.725200   -1.626200     1XA   0  0.00000  0.00000 GESC H11    29
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.263800   -2.025800   -0.555500     1XA   0  0.00000  0.00000 GESC H12    30
  43    16 1     0 0     0 0     0 0     0 0     0 0    3.722500   -4.775000    1.408500     1XA   0  0.40000  0.40000 GESC H13    31
  43    16 1     0 0     0 0     0 0     0 0     0 0    3.667700   -4.310400    2.982900     1XA   0  0.40000  0.40000 GESC H14    32
  41    18 1     0 0     0 0     0 0     0 0     0 0    3.954400    0.459200    2.063800     1XA   0  0.15000  0.15000 GESC H15    33
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.933500   -1.112000    4.166100     1XA   0  0.00000  0.00000 GESC H16    34
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.080500   -2.525000    3.604100     1XA   0  0.00000  0.00000 GESC H17    35
   13    [GESNIB,13,13,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    1.834200    0.096400    6.350400     1XA   0 -0.03200 -0.03200 UNCH C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0    2.916100    0.877100    6.481500     1XA   0 -0.15000 -0.15000 UNCH C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    2.872200    1.739600    7.584800     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 2     5 1    10 1     0 0     0 0     0 0    1.753600    1.751600    8.465000     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 1     6 2    11 1     0 0     0 0     0 0    0.659600    0.901200    8.257100     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 1     5 2     7 1     0 0     0 0     0 0    0.776300    0.107700    7.182900     1XA   0 -0.03200 -0.03200 UNCH C6      6
   3     1 1     6 1    12 1    13 1     0 0     0 0    0.746200   -0.809800    6.068600     1XA   0 -0.13600 -0.13600 UNCH C7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.754000    0.850000    5.799600     1XA   0  0.15000  0.15000 UNCH H2      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.705100    2.413100    7.775500     1XA   0  0.15000  0.15000 UNCH H3      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.752000    2.434000    9.312300     1XA   0  0.15000  0.15000 UNCH H4     10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.200500    0.892200    8.911300     1XA   0  0.15000  0.15000 UNCH H5     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.088400   -0.611600    5.229900     1XA   0  0.10000  0.10000 UNCH H71    12
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.874600   -1.871600    6.246200     1XA   0  0.10000  0.10000 UNCH H7     13
   26    [GESSUS,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     4 1     5 1     0 0     0 0    2.707400    3.591300    3.640600     1XA   0  1.44700  1.44700 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.267600    2.245000    3.338700     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.044500    4.031700    3.300900     1XA   0 -0.65000 -0.65000 UNCH O2      3
  25     1 1    12 1    13 1     0 0     0 0     0 0    1.596100    4.682000    2.951200     1XA   0 -0.84940 -0.84940 UNCH N1      4
   2     1 1     6 2    10 1     0 0     0 0     0 0    2.490600    3.844000    5.390700     1XA   0 -0.00900 -0.00900 UNCH C1      5
   2     5 2     7 1    14 1     0 0     0 0     0 0    1.574500    3.058300    6.094700     1XA   0 -0.15000 -0.15000 UNCH C2      6
   2     6 1     8 2    15 1     0 0     0 0     0 0    1.424000    3.242200    7.470200     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 2     9 1    11 1     0 0     0 0     0 0    2.187700    4.203600    8.146300     1XA   0 -0.14350 -0.14350 UNCH C4      8
   2     8 1    10 2    16 1     0 0     0 0     0 0    3.130200    4.957900    7.433800     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     5 1     9 2    17 1     0 0     0 0     0 0    3.285900    4.779100    6.058300     1XA   0 -0.15000 -0.15000 UNCH C6     10
   3     8 1    18 1    19 1    20 1     0 0     0 0    2.051400    4.370700    9.631800     1XA   0  0.14350  0.14350 UNCH C7     11
   3     4 1    21 1    22 1    23 1     0 0     0 0    0.166600    4.373200    3.124100     1XA   0  0.35570  0.35570 UNCH C8     12
   3     4 1    24 1    25 1    26 1     0 0     0 0    1.900300    6.116400    3.087200     1XA   0  0.35570  0.35570 UNCH C9     13
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.985100    2.299200    5.585100     1XA   0  0.15000  0.15000 UNCH H2     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.713300    2.623800    8.015200     1XA   0  0.15000  0.15000 UNCH H3     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.756000    5.683200    7.950400     1XA   0  0.15000  0.15000 UNCH H5     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.030600    5.361400    5.520200     1XA   0  0.15000  0.15000 UNCH H6     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.740700    3.696100   10.148900     1XA   0  0.00000  0.00000 UNCH H71    18
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.272400    5.400800    9.930500     1XA   0  0.00000  0.00000 UNCH H72    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.029100    4.150800    9.957000     1XA   0  0.00000  0.00000 UNCH H73    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.038200    3.317300    2.928000     1XA   0  0.00000  0.00000 UNCH H81    21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.173500    4.630700    4.131000     1XA   0  0.00000  0.00000 UNCH H82    22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.422700    4.948800    2.402600     1XA   0  0.00000  0.00000 UNCH H83    23
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.662200    6.476500    4.091900     1XA   0  0.00000  0.00000 UNCH H91    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.950600    6.322600    2.864400     1XA   0  0.00000  0.00000 UNCH H92    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.306200    6.687200    2.365800     1XA   0  0.00000  0.00000 UNCH H93    26
   17    [GETFIU,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     6 1    11 2     0 0     0 0     0 0   -0.045600    4.118900   12.847500     1XA   0  0.55560  0.55560 GETF C1      1
   2     1 1     3 1     7 2     0 0     0 0     0 0   -0.764700    4.764500   11.708900     1XA   0 -0.00100 -0.00100 GETF C2      2
   2     2 1     4 2    16 1     0 0     0 0     0 0   -2.079300    5.408800   11.873300     1XA   0 -0.13560 -0.13560 GETF C3      3
   2     3 2     5 1     9 1     0 0     0 0     0 0   -2.637800    5.348000   13.095700     1XA   0  0.20440  0.20440 GETF C4      4
   2     4 1     6 2    17 1     0 0     0 0     0 0   -2.012700    4.673700   14.223900     1XA   0 -0.15000 -0.15000 GETF C5      5
   2     1 1     5 2    10 1     0 0     0 0     0 0   -0.809900    4.090900   14.099100     1XA   0  0.21880  0.21880 GETF C6      6
 204     2 2     8 2     0 0     0 0     0 0     0 0   -0.167000    4.738100   10.537700     1XA   0  0.35660  0.35660 GETF N1      7
 201     7 2     0 0     0 0     0 0     0 0     0 0    0.315400    4.734800    9.505000     1XA   0 -0.37000 -0.37000 GETF N2      8
  31     4 1    12 1    13 2     0 0     0 0     0 0   -3.954800    5.988300   13.259400     1XA   0  0.83560  0.83560 GETF N3      9
  31     6 1    14 1    15 2     0 0     0 0     0 0   -0.253400    3.434600   15.243000     1XA   0  0.83560  0.83560 GETF N4     10
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.090300    3.714500   12.692300     1XA   0 -0.57000 -0.57000 GETF O1     11
  18     9 1     0 0     0 0     0 0     0 0     0 0   -4.427800    6.609200   12.299200     1XA   0 -0.52000 -0.52000 GETF O2     12
  15     9 2     0 0     0 0     0 0     0 0     0 0   -4.505700    5.859700   14.359400     1XA   0 -0.52000 -0.52000 GETF O3     13
  18    10 1     0 0     0 0     0 0     0 0     0 0   -0.160200    4.101800   16.281300     1XA   0 -0.52000 -0.52000 GETF O4     14
  15    10 2     0 0     0 0     0 0     0 0     0 0    0.034600    2.239800   15.120900     1XA   0 -0.52000 -0.52000 GETF O5     15
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.529900    5.893500   11.011100     1XA   0  0.15000  0.15000 GETF H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.550500    4.645800   15.171200     1XA   0  0.15000  0.15000 GETF H2     17
   17    [GETFOA,17,17,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    3.524300    0.866800    2.597700     1XA   0 -0.17100 -0.17100 GETF C1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0    3.776200    2.092500    3.223400     1XA   0  0.13800  0.13800 GETF C2      2
   2     2 1    17 1     4 2     0 0     0 0     0 0    3.021100    3.246600    2.997100     1XA   0 -0.15000 -0.15000 GETF C3      3
   2     3 2     9 1     5 1     0 0     0 0     0 0    1.953700    3.169500    2.091900     1XA   0  0.13300  0.13300 GETF C4      4
   2     4 1    16 1     6 2     0 0     0 0     0 0    1.628800    1.997000    1.410400     1XA   0  0.17700  0.17700 GETF C5      5
   2     1 1     5 2    10 1     0 0     0 0     0 0    2.423400    0.868300    1.682700     1XA   0  0.13300  0.13300 GETF C6      6
  32     2 1     8 3     0 0     0 0     0 0     0 0    4.854100    2.120300    4.117800     1XA   0  1.35400  1.35400 GETF N1      7
  24     7 3     0 0     0 0     0 0     0 0     0 0    5.661500    2.278300    4.835500     1XA   0 -0.49200 -0.49200 GETF N2      8
  31     4 1    13 2    12 1     0 0     0 0     0 0    1.190900    4.379000    1.880700     1XA   0  0.90700  0.90700 GETF N3      9
  31     6 1    15 2    14 1     0 0     0 0     0 0    2.093400   -0.364600    0.976200     1XA   0  0.90700  0.90700 GETF N4     10
  18     1 1     0 0     0 0     0 0     0 0     0 0    4.268600   -0.121800    2.877000     1XA   0 -0.82900 -0.82900 GETF O1     11
  18     9 1     0 0     0 0     0 0     0 0     0 0    1.777800    5.301700    1.303600     1XA   0 -0.52000 -0.52000 GETF O2     12
  15     9 2     0 0     0 0     0 0     0 0     0 0    0.060400    4.422900    2.375500     1XA   0 -0.52000 -0.52000 GETF O3     13
  18    10 1     0 0     0 0     0 0     0 0     0 0    2.618500   -0.528900   -0.135000     1XA   0 -0.52000 -0.52000 GETF O4     14
  15    10 2     0 0     0 0     0 0     0 0     0 0    1.240500   -1.096600    1.499400     1XA   0 -0.52000 -0.52000 GETF O5     15
  57     5 1     0 0     0 0     0 0     0 0     0 0    0.331400    1.959700    0.263500     1XA   0 -0.17700 -0.17700 GETF CL1    16
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.249400    4.182900    3.503600     1XA   0  0.15000  0.15000 GETF H1     17
   30    [GETJOE,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1    16 1     0 0     0 0     0 0     0 0    4.327100    0.183100   11.716400     1XA   0 -0.49600 -0.49600 GETJ S1      1
  53     1 1     3 1     4 1    17 1     0 0     0 0    4.017400    0.161700    9.633300     1XA   0  1.42130  1.42130 GETJ P1      2
  51     2 1     0 0     0 0     0 0     0 0     0 0    5.024100   -1.201100    8.653600     1XA   0 -0.67730 -0.67730 GETJ S2      3
  49     2 1     5 1     0 0     0 0     0 0     0 0    4.342200    2.116700    8.865000     1XA   0 -0.34950 -0.34950 GETJ S3      4
   2     4 1     6 2    10 1     0 0     0 0     0 0    3.337700    3.132200    9.907500     1XA   0  0.10150  0.10150 GETJ C1      5
   2     5 2     7 1    11 1     0 0     0 0     0 0    2.026100    3.442000    9.535000     1XA   0 -0.15000 -0.15000 GETJ C2      6
   2     6 1     8 2    12 1     0 0     0 0     0 0    1.257000    4.304900   10.317800     1XA   0 -0.15000 -0.15000 GETJ C3      7
   2     7 2     9 1    13 1     0 0     0 0     0 0    1.800900    4.875500   11.466800     1XA   0 -0.15000 -0.15000 GETJ C4      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    3.115500    4.590500   11.830200     1XA   0 -0.15000 -0.15000 GETJ C5      9
   2     5 1     9 2    15 1     0 0     0 0     0 0    3.885300    3.727700   11.047900     1XA   0 -0.15000 -0.15000 GETJ C6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.589900    3.030800    8.627200     1XA   0  0.15000  0.15000 GETJ H1     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.234000    4.535400   10.030900     1XA   0  0.15000  0.15000 GETJ H2     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.199500    5.542600   12.079800     1XA   0  0.15000  0.15000 GETJ H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.541100    5.043600   12.722200     1XA   0  0.15000  0.15000 GETJ H4     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.917900    3.542300   11.335500     1XA   0  0.15000  0.15000 GETJ H5     15
  53     1 1    17 1    18 1    19 1     0 0     0 0    2.254400   -0.161700   11.860800     1XA   0  1.42130  1.42130 GETJ P1B    16
  49     2 1    16 1     0 0     0 0     0 0     0 0    1.944700   -0.183100    9.777600     1XA   0 -0.49600 -0.49600 GETJ S1B    17
  51    16 1     0 0     0 0     0 0     0 0     0 0    1.247700    1.201100   12.840400     1XA   0 -0.67730 -0.67730 GETJ S2B    18
  49    16 1    20 1     0 0     0 0     0 0     0 0    1.929600   -2.116700   12.629100     1XA   0 -0.34950 -0.34950 GETJ S3B    19
   2    19 1    21 2    22 1     0 0     0 0     0 0    2.934100   -3.132200   11.586500     1XA   0  0.10150  0.10150 GETJ C1B    20
   2    20 2    23 1    24 1     0 0     0 0     0 0    4.245700   -3.442000   11.959100     1XA   0 -0.15000 -0.15000 GETJ C2B    21
   2    20 1    25 2    26 1     0 0     0 0     0 0    2.386500   -3.727700   10.446100     1XA   0 -0.15000 -0.15000 GETJ C6B    22
   2    21 1    27 2    28 1     0 0     0 0     0 0    5.014800   -4.304900   11.176200     1XA   0 -0.15000 -0.15000 GETJ C3B    23
  41    21 1     0 0     0 0     0 0     0 0     0 0    4.681900   -3.030800   12.866800     1XA   0  0.15000  0.15000 GETJ H1B    24
   2    22 2    27 1    29 1     0 0     0 0     0 0    3.156300   -4.590500    9.663800     1XA   0 -0.15000 -0.15000 GETJ C5B    25
  41    22 1     0 0     0 0     0 0     0 0     0 0    1.353900   -3.542300   10.158500     1XA   0  0.15000  0.15000 GETJ H5B    26
   2    23 2    25 1    30 1     0 0     0 0     0 0    4.470900   -4.875500   10.027200     1XA   0 -0.15000 -0.15000 GETJ C4B    27
  41    23 1     0 0     0 0     0 0     0 0     0 0    6.037800   -4.535400   11.463200     1XA   0  0.15000  0.15000 GETJ H2B    28
  41    25 1     0 0     0 0     0 0     0 0     0 0    2.730700   -5.043600    8.771800     1XA   0  0.15000  0.15000 GETJ H4B    29
  41    27 1     0 0     0 0     0 0     0 0     0 0    5.072300   -5.542600    9.414300     1XA   0  0.15000  0.15000 GETJ H3B    30
   21    [GEWTAD,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     7 1     6 1     2 1     0 0     0 0     0 0    0.005000    0.871500    1.689300     1XA   0 -0.56910 -0.56910 GEWT N1      1
   3     1 1    14 1    13 1     3 1     0 0     0 0    1.342400    1.417300    1.975600     1XA   0  0.43010  0.43010 GEWT C1      2
   2     2 1     5 1     4 2     0 0     0 0     0 0    1.149400    2.855900    1.521100     1XA   0  0.49460  0.49460 GEWT C2      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.986700    3.745500    1.551100     1XA   0 -0.57000 -0.57000 GEWT O1      4
   2     3 1    15 1     6 2     0 0     0 0     0 0   -0.225400    3.059100    1.018700     1XA   0 -0.13560 -0.13560 GEWT C3      5
   2     1 1     5 2    16 1     0 0     0 0     0 0   -0.800700    1.859800    1.158200     1XA   0 -0.05000 -0.05000 GEWT C4      6
   2     1 1    12 1     8 2     0 0     0 0     0 0   -0.308500   -0.468700    1.952300     1XA   0  0.10000  0.10000 GEWT C5      7
   2     7 2    17 1     9 1     0 0     0 0     0 0   -1.581200   -1.002000    1.683700     1XA   0 -0.15000 -0.15000 GEWT C6      8
   2     8 1    21 1    10 2     0 0     0 0     0 0   -1.895600   -2.341900    1.946300     1XA   0 -0.15000 -0.15000 GEWT C7      9
   2     9 2    18 1    11 1     0 0     0 0     0 0   -0.938800   -3.190200    2.488400     1XA   0 -0.15000 -0.15000 GEWT C8     10
   2    10 1    19 1    12 2     0 0     0 0     0 0    0.329200   -2.696800    2.766400     1XA   0 -0.15000 -0.15000 GEWT C9     11
   2     7 1    11 2    20 1     0 0     0 0     0 0    0.636100   -1.355900    2.501100     1XA   0 -0.15000 -0.15000 GEWT C10    12
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.571700    1.399900    3.045100     1XA   0  0.00000  0.00000 GEWT H1     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.117500    0.942800    1.366500     1XA   0  0.00000  0.00000 GEWT H2     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.620700    3.981300    0.639000     1XA   0  0.15000  0.15000 GEWT H3     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.824800    1.646400    0.883300     1XA   0  0.15000  0.15000 GEWT H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.367000   -0.385000    1.260200     1XA   0  0.15000  0.15000 GEWT H5     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.180300   -4.229500    2.692900     1XA   0  0.15000  0.15000 GEWT H6     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.086200   -3.351400    3.190800     1XA   0  0.15000  0.15000 GEWT H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.643100   -1.025400    2.738500     1XA   0  0.15000  0.15000 GEWT H8     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.891600   -2.716200    1.724400     1XA   0  0.15000  0.15000 GEWT H9     21
   22    [GEXGIZ,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   -5.615800    0.860100    2.044500     1XA   0 -0.57000 -0.57000 GEXG O1      1
  16    14 1    11 1     0 0     0 0     0 0     0 0   -3.693200    1.473800    1.095800     1XA   0 -0.65000 -0.65000 GEXG O2      2
  16    22 1    13 1     0 0     0 0     0 0     0 0    0.252100    4.408700    2.985300     1XA   0 -0.65000 -0.65000 GEXG O3      3
  15    13 2     0 0     0 0     0 0     0 0     0 0    1.319900    6.144200    2.079100     1XA   0 -0.57000 -0.57000 GEXG O4      4
  31    10 1     9 1     7 2     0 0     0 0     0 0   -3.635500    3.830400    2.545700     1XA   0 -0.76400 -0.76400 GEXG N1      5
  25    12 1     8 1     7 1     0 0     0 0     0 0   -2.086300    5.045000    1.648900     1XA   0 -0.76400 -0.76400 GEXG N2      6
   2     5 2     6 1    15 1     0 0     0 0     0 0   -2.378900    3.805200    2.073300     1XA   0  0.65000  0.65000 GEXG C1      7
   2     6 1    16 1     9 2     0 0     0 0     0 0   -3.174200    5.876300    1.856200     1XA   0  0.20000  0.20000 GEXG C2      8
   2     5 1     8 2    17 1     0 0     0 0     0 0   -4.154600    5.107900    2.418400     1XA   0  0.20000  0.20000 GEXG C3      9
   3     5 1    19 1    18 1    11 1     0 0     0 0   -4.335700    2.653000    3.100700     1XA   0  0.57500  0.57500 GEXG C4     10
   2     1 2     2 1    10 1     0 0     0 0     0 0   -4.644400    1.597200    2.049400     1XA   0  0.65900  0.65900 GEXG C5     11
   3     6 1    21 1    20 1    13 1     0 0     0 0   -0.786200    5.435200    1.064000     1XA   0  0.57500  0.57500 GEXG C6     12
   2     3 1     4 2    12 1     0 0     0 0     0 0    0.351300    5.403300    2.074100     1XA   0  0.65900  0.65900 GEXG C7     13
  42     2 1     0 0     0 0     0 0     0 0     0 0   -4.031000    0.748800    0.518700     1XA   0  0.50000  0.50000 GEXG H1     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.721500    2.942500    2.040600     1XA   0  0.15000  0.15000 GEXG H2     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.112900    6.913800    1.574100     1XA   0  0.15000  0.15000 GEXG H3     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.160000    5.309300    2.747400     1XA   0  0.15000  0.15000 GEXG H4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.705000    2.209800    3.877200     1XA   0  0.00000  0.00000 GEXG H5     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.277500    2.987600    3.547300     1XA   0  0.00000  0.00000 GEXG H6     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.555400    4.747700    0.244700     1XA   0  0.00000  0.00000 GEXG H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.874400    6.452100    0.668600     1XA   0  0.00000  0.00000 GEXG H8     21
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.061400    4.515000    3.538900     1XA   0  0.50000  0.50000 GEXG H9     22
   32    [GEYWOW,32,32,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    2.954600    4.644500    3.949000     1XA   0 -0.75000 -0.75000 GEYW O1      1
  18     6 1     0 0     0 0     0 0     0 0     0 0    0.657600    0.230200    5.999700     1XA   0 -0.75000 -0.75000 GEYW O2      2
  15    16 2     0 0     0 0     0 0     0 0     0 0    2.259500    1.701500    1.408200     1XA   0 -0.57000 -0.57000 GEYW O3      3
  16    20 1    18 1     0 0     0 0     0 0     0 0    6.518300    4.020400    1.150000     1XA   0 -0.68000 -0.68000 GEYW O4      4
  31     1 1    11 1     8 2     0 0     0 0     0 0    2.412600    3.576200    4.416600     1XA   0  0.57100  0.57100 GEYW N1      5
  31     2 1    10 1     9 2     0 0     0 0     0 0    1.211800    1.267200    5.501500     1XA   0  0.57100  0.57100 GEYW N2      6
  25    21 1    17 1    16 1     0 0     0 0     0 0    3.745400    3.348400    1.936200     1XA   0 -0.73010 -0.73010 GEYW N3      7
   2     5 2    16 1     9 1     0 0     0 0     0 0    2.276600    2.416100    3.653500     1XA   0  0.17570  0.17570 GEYW C1      8
   2     6 2     8 1    19 1     0 0     0 0     0 0    1.696200    1.250400    4.197300     1XA   0 -0.05400 -0.05400 GEYW C2      9
   2     6 1    15 2    11 1     0 0     0 0     0 0    1.331500    2.433600    6.286700     1XA   0  0.08950  0.08950 GEYW C3     10
   2     5 1    10 1    12 2     0 0     0 0     0 0    1.937400    3.587100    5.746700     1XA   0  0.08950  0.08950 GEYW C4     11
   2    11 2    22 1    13 1     0 0     0 0     0 0    2.049600    4.740800    6.558100     1XA   0 -0.15000 -0.15000 GEYW C5     12
   2    12 1    23 1    14 2     0 0     0 0     0 0    1.574300    4.755400    7.869500     1XA   0 -0.15000 -0.15000 GEYW C6     13
   2    13 2    24 1    15 1     0 0     0 0     0 0    0.976100    3.619500    8.399700     1XA   0 -0.15000 -0.15000 GEYW C7     14
   2    10 2    14 1    25 1     0 0     0 0     0 0    0.855500    2.470900    7.617700     1XA   0 -0.15000 -0.15000 GEYW C8     15
   2     3 2     7 1     8 1     0 0     0 0     0 0    2.750200    2.453800    2.242700     1XA   0  0.54380  0.54380 GEYW C9     16
   3     7 1    27 1    26 1    18 1     0 0     0 0    4.209700    3.539500    0.574500     1XA   0  0.30010  0.30010 GEYW C10    17
   3     4 1    17 1    29 1    28 1     0 0     0 0    5.364600    4.535900    0.490800     1XA   0  0.28000  0.28000 GEYW C11    18
   3     9 1    32 1    31 1    30 1     0 0     0 0    1.559800   -0.035700    3.433400     1XA   0  0.14350  0.14350 GEYW C12    19
  42     4 1     0 0     0 0     0 0     0 0     0 0    7.203600    4.708300    1.103400     1XA   0  0.40000  0.40000 GEYW H1     20
  43     7 1     0 0     0 0     0 0     0 0     0 0    3.872600    4.117500    2.604100     1XA   0  0.37000  0.37000 GEYW H2     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.514700    5.641500    6.155800     1XA   0  0.15000  0.15000 GEYW H3     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.671600    5.654900    8.474000     1XA   0  0.15000  0.15000 GEYW H4     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.602300    3.623100    9.421500     1XA   0  0.15000  0.15000 GEYW H5     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.384700    1.584900    8.045900     1XA   0  0.15000  0.15000 GEYW H6     25
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.515400    2.560400    0.189300     1XA   0  0.00000  0.00000 GEYW H7     26
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.360500    3.894900   -0.019000     1XA   0  0.00000  0.00000 GEYW H8     27
  41    18 1     0 0     0 0     0 0     0 0     0 0    5.093400    5.486600    0.961500     1XA   0  0.00000  0.00000 GEYW H9     28
  41    18 1     0 0     0 0     0 0     0 0     0 0    5.624900    4.719300   -0.556200     1XA   0  0.00000  0.00000 GEYW H10    29
  41    19 1     0 0     0 0     0 0     0 0     0 0    2.500900   -0.286100    2.932700     1XA   0  0.00000  0.00000 GEYW H11    30
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.759000    0.050500    2.692500     1XA   0  0.00000  0.00000 GEYW H12    31
  41    19 1     0 0     0 0     0 0     0 0     0 0    1.327800   -0.893700    4.070800     1XA   0  0.00000  0.00000 GEYW H13    32
   20    [GICTIV01,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     4 1     5 2    10 1     0 0     0 0     0 0    5.683600    1.120800    7.660800     1XA   0  0.03650  0.03650 UNCH C1      1
   2     3 2     5 1     6 1     0 0     0 0     0 0    6.245700    1.664300    5.700600     1XA   0  0.64100  0.64100 UNCH C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    5.585200    0.517400    5.503500     1XA   0 -0.70680 -0.70680 UNCH N1      3
  25     1 1     3 1     7 1     0 0     0 0     0 0    5.237200    0.191800    6.770800     1XA   0  0.72560  0.72560 UNCH N2      4
  25     1 2     2 1     0 0     0 0     0 0     0 0    6.326600    2.067200    7.015800     1XA   0 -0.56530 -0.56530 UNCH N3      5
  25     2 1    11 2     0 0     0 0     0 0     0 0    6.780700    2.335600    4.593200     1XA   0 -0.12500 -0.12500 UNCH N4      6
  31     4 1     8 1     9 2     0 0     0 0     0 0    4.489300   -1.003100    7.057900     1XA   0  0.88400  0.88400 UNCH N5      7
  18     7 1     0 0     0 0     0 0     0 0     0 0    4.252200   -1.156000    8.260300     1XA   0 -0.52000 -0.52000 UNCH O1      8
  15     7 2     0 0     0 0     0 0     0 0     0 0    4.196200   -1.693200    6.079400     1XA   0 -0.52000 -0.52000 UNCH O2      9
  41     1 1     0 0     0 0     0 0     0 0     0 0    5.517700    1.059700    8.727800     1XA   0  0.15000  0.15000 UNCH H1     10
  25     6 2    12 1     0 0     0 0     0 0     0 0    7.370500    3.388400    4.910100     1XA   0 -0.12500 -0.12500 UNCH N4B    11
   2    11 1    13 2    14 1     0 0     0 0     0 0    7.905500    4.059700    3.802700     1XA   0  0.64100  0.64100 UNCH C2B    12
  25    12 2    15 1     0 0     0 0     0 0     0 0    8.566000    5.206600    3.999800     1XA   0 -0.70680 -0.70680 UNCH N1B    13
  25    12 1    16 2     0 0     0 0     0 0     0 0    7.824600    3.656800    2.487500     1XA   0 -0.56530 -0.56530 UNCH N3B    14
  25    13 1    16 1    17 1     0 0     0 0     0 0    8.914000    5.532200    2.732500     1XA   0  0.72560  0.72560 UNCH N2B    15
   2    14 2    15 1    18 1     0 0     0 0     0 0    8.467600    4.603200    1.842500     1XA   0  0.03650  0.03650 UNCH C1B    16
  31    15 1    19 1    20 2     0 0     0 0     0 0    9.661900    6.727100    2.445400     1XA   0  0.88400  0.88400 UNCH N5B    17
  41    16 1     0 0     0 0     0 0     0 0     0 0    8.633500    4.664300    0.775500     1XA   0  0.15000  0.15000 UNCH H1B    18
  18    17 1     0 0     0 0     0 0     0 0     0 0    9.899000    6.880000    1.243000     1XA   0 -0.52000 -0.52000 UNCH O1B    19
  15    17 2     0 0     0 0     0 0     0 0     0 0    9.955000    7.417200    3.423900     1XA   0 -0.52000 -0.52000 UNCH O2B    20
   26    [GIDJUY,26,26,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    1.523200    2.110900   11.310300     1XA   0 -0.23000 -0.23000 GIDJ BR1     1
   3     3 1     8 1    10 1    12 1     0 0     0 0    4.622800    4.717600   10.856500     1XA   0  0.12200  0.12200 GIDJ C1      2
   3     2 1     4 1    17 1    18 1     0 0     0 0    4.802400    3.239100   10.445500     1XA   0  0.00000  0.00000 GIDJ C2      3
   3     3 1     5 1    19 1    20 1     0 0     0 0    3.683900    2.718900    9.518800     1XA   0  0.00000  0.00000 GIDJ C3      4
   3     1 1     4 1     6 1    15 1     0 0     0 0    2.283000    3.257900    9.877400     1XA   0  0.43000  0.43000 GIDJ C4      5
   3     5 1     7 1    10 1    21 1     0 0     0 0    2.350200    4.719200   10.387600     1XA   0  0.28000  0.28000 GIDJ C5      6
  16     6 1     8 1     0 0     0 0     0 0     0 0    3.000900    5.548300    9.393900     1XA   0 -0.43000 -0.43000 GIDJ O1      7
   2     2 1     7 1     9 2     0 0     0 0     0 0    4.360900    5.531800    9.619100     1XA   0  0.65900  0.65900 GIDJ C6      8
  15     8 2     0 0     0 0     0 0     0 0     0 0    5.182800    6.031800    8.873800     1XA   0 -0.57000 -0.57000 GIDJ O2      9
   3     2 1     6 1    22 1    23 1     0 0     0 0    3.291400    4.895200   11.566400     1XA   0  0.00000  0.00000 GIDJ C7     10
  15    12 2     0 0     0 0     0 0     0 0     0 0    6.593300    4.496900   12.233000     1XA   0 -0.57000 -0.57000 GIDJ O3     11
   2     2 1    11 2    13 1     0 0     0 0     0 0    5.771200    5.224800   11.690800     1XA   0  0.65900  0.65900 GIDJ C8     12
  16    12 1    14 1     0 0     0 0     0 0     0 0    5.734400    6.578500   11.820900     1XA   0 -0.43000 -0.43000 GIDJ O4     13
   3    13 1    24 1    25 1    26 1     0 0     0 0    6.807600    7.126300   12.590000     1XA   0  0.28000  0.28000 GIDJ C9     14
   1     5 1    16 3     0 0     0 0     0 0     0 0    1.373400    3.159400    8.718500     1XA   0  0.35710  0.35710 GIDJ C10    15
  24    15 3     0 0     0 0     0 0     0 0     0 0    0.656900    3.078300    7.808700     1XA   0 -0.55710 -0.55710 GIDJ N1     16
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.833800    2.613100   11.347000     1XA   0  0.00000  0.00000 GIDJ H1     17
  41     3 1     0 0     0 0     0 0     0 0     0 0    5.768100    3.097900    9.942800     1XA   0  0.00000  0.00000 GIDJ H2     18
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.938800    3.031100    8.495400     1XA   0  0.00000  0.00000 GIDJ H3     19
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.707000    1.621800    9.495500     1XA   0  0.00000  0.00000 GIDJ H4     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.359300    5.134200   10.603700     1XA   0  0.00000  0.00000 GIDJ H5     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.192900    5.910600   11.973600     1XA   0  0.00000  0.00000 GIDJ H6     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.140200    4.200500   12.396200     1XA   0  0.00000  0.00000 GIDJ H7     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.701300    8.214500   12.591900     1XA   0  0.00000  0.00000 GIDJ H8     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.755500    6.770100   13.623400     1XA   0  0.00000  0.00000 GIDJ H9     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.772100    6.872700   12.139100     1XA   0  0.00000  0.00000 GIDJ H10    26
   23    [GIDMEL,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31    16 1    15 1     2 2     0 0     0 0     0 0    4.808400    2.213400   10.182700     1XA   0 -0.17900 -0.17900 GIDM N1      1
   2     1 2     4 1     3 1     0 0     0 0     0 0    5.839700    3.031900   10.002800     1XA   0  0.77100  0.77100 GIDM C1      2
  25     2 1    18 1    17 1     0 0     0 0     0 0    6.723700    3.206000   11.048300     1XA   0 -0.90000 -0.90000 GIDM N2      3
  25     2 1     5 2     0 0     0 0     0 0     0 0    6.054200    3.717800    8.875800     1XA   0 -0.62000 -0.62000 GIDM N3      4
   2     4 2     7 1     6 1     0 0     0 0     0 0    5.173400    3.541400    7.878400     1XA   0  0.41000  0.41000 GIDM C2      5
  25     5 1    20 1    19 1     0 0     0 0     0 0    5.405400    4.299500    6.738600     1XA   0 -0.90000 -0.90000 GIDM N4      6
   2     5 1    15 2     8 1     0 0     0 0     0 0    4.052900    2.701500    7.992200     1XA   0  0.00000  0.00000 GIDM C3      7
   2     7 1    21 1     9 2     0 0     0 0     0 0    3.077100    2.506400    6.986700     1XA   0 -0.15000 -0.15000 GIDM C4      8
   2     8 2    13 1    10 1     0 0     0 0     0 0    1.983800    1.658000    7.192200     1XA   0  0.17900  0.17900 GIDM C5      9
  25     9 1    11 2     0 0     0 0     0 0     0 0    1.056100    1.445600    6.168200     1XA   0 -0.49690 -0.49690 GIDM N5     10
 204    10 2    12 2     0 0     0 0     0 0     0 0    0.064000    2.198800    6.253000     1XA   0  0.68790  0.68790 GIDM N6     11
 201    11 2     0 0     0 0     0 0     0 0     0 0   -0.837300    2.890300    6.342700     1XA   0 -0.37000 -0.37000 GIDM N7     12
   2     9 1    22 1    14 2     0 0     0 0     0 0    1.867700    0.979000    8.408500     1XA   0 -0.15000 -0.15000 GIDM C6     13
   2    13 2    23 1    15 1     0 0     0 0     0 0    2.813300    1.164000    9.421400     1XA   0 -0.15000 -0.15000 GIDM C7     14
   2     1 1     7 2    14 1     0 0     0 0     0 0    3.901300    2.022400    9.216600     1XA   0  0.36100  0.36100 GIDM C8     15
  44     1 1     0 0     0 0     0 0     0 0     0 0    4.711900    1.783300   11.093800     1XA   0  0.45700  0.45700 GIDM H1     16
  43     3 1     0 0     0 0     0 0     0 0     0 0    7.112200    2.364100   11.457300     1XA   0  0.40000  0.40000 GIDM H2     17
  43     3 1     0 0     0 0     0 0     0 0     0 0    7.463100    3.843300   10.746300     1XA   0  0.40000  0.40000 GIDM H3     18
  43     6 1     0 0     0 0     0 0     0 0     0 0    6.264600    4.837500    6.835600     1XA   0  0.40000  0.40000 GIDM H4     19
  43     6 1     0 0     0 0     0 0     0 0     0 0    5.398900    3.775000    5.869100     1XA   0  0.40000  0.40000 GIDM H5     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.161000    3.023800    6.031100     1XA   0  0.15000  0.15000 GIDM H6     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.031600    0.297100    8.564400     1XA   0  0.15000  0.15000 GIDM H7     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.681900    0.624700   10.357000     1XA   0  0.15000  0.15000 GIDM H8     23
   37    [GIDTIW,37,37,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    0.947500    8.565400   -0.255600     1XA   0 -0.57000 -0.57000 GIDP O1      1
  15    16 2     0 0     0 0     0 0     0 0     0 0   -2.464200   12.650800    3.126200     1XA   0 -0.57000 -0.57000 GIDP O2      2
  15    17 2     0 0     0 0     0 0     0 0     0 0    1.465900   11.752300    3.708100     1XA   0 -0.57000 -0.57000 GIDP O3      3
  16    20 1    23 1     0 0     0 0     0 0     0 0   -1.492500    3.732600   -1.563800     1XA   0 -0.68000 -0.68000 GIDP O4      4
  16    18 1    21 1     0 0     0 0     0 0     0 0   -1.559100    7.009900   -3.082300     1XA   0 -0.56000 -0.56000 GIDP O5      5
  16    22 1    24 1     0 0     0 0     0 0     0 0   -4.304000    5.892900   -2.715400     1XA   0 -0.68000 -0.68000 GIDP O6      6
  25    12 1    15 1    18 1     0 0     0 0     0 0   -1.167500    8.267600   -1.088000     1XA   0 -0.46910 -0.46910 GIDP N1      7
  25    12 1    13 2     0 0     0 0     0 0     0 0   -0.687300    9.849900    0.632000     1XA   0 -0.66100 -0.66100 GIDP N2      8
  25    13 1    16 1    25 1     0 0     0 0     0 0   -2.438600   11.100700    1.496900     1XA   0 -0.49000 -0.49000 GIDP N3      9
  25    16 1    17 1    26 1     0 0     0 0     0 0   -0.425500   11.806200    2.455300     1XA   0 -0.49000 -0.49000 GIDP N4     10
  25    17 1    27 1    28 1     0 0     0 0     0 0   -0.049100   13.352900    4.135300     1XA   0 -0.80000 -0.80000 GIDP N5     11
   2     1 2     7 1     8 1     0 0     0 0     0 0   -0.239000    8.881100   -0.238600     1XA   0  0.84100  0.84100 GIDP C1     12
   2     8 2     9 1    14 1     0 0     0 0     0 0   -1.940500   10.136400    0.641100     1XA   0  0.49560  0.49560 GIDP C2     13
   2    13 1    15 2    29 1     0 0     0 0     0 0   -2.970900    9.512100   -0.199100     1XA   0 -0.13560 -0.13560 GIDP C3     14
   2     7 1    14 2    30 1     0 0     0 0     0 0   -2.508200    8.586100   -1.038200     1XA   0 -0.04100 -0.04100 GIDP C4     15
   2     2 2     9 1    10 1     0 0     0 0     0 0   -1.791800   11.892800    2.425900     1XA   0  0.69000  0.69000 GIDP C5     16
   2     3 2    10 1    11 1     0 0     0 0     0 0    0.388500   12.274200    3.444700     1XA   0  0.69000  0.69000 GIDP C6     17
   3     5 1     7 1    19 1    31 1     0 0     0 0   -0.650300    7.234100   -1.982000     1XA   0  0.58010  0.58010 GIDP C7     18
   3    18 1    20 1    32 1    33 1     0 0     0 0   -0.441200    5.891700   -1.286100     1XA   0  0.00000  0.00000 GIDP C8     19
   3     4 1    19 1    21 1    34 1     0 0     0 0   -1.692600    5.132500   -1.657000     1XA   0  0.28000  0.28000 GIDP C9     20
   3     5 1    20 1    22 1    35 1     0 0     0 0   -1.903200    5.610000   -3.087500     1XA   0  0.28000  0.28000 GIDP C10    21
   3     6 1    21 1    36 1    37 1     0 0     0 0   -3.318800    5.401400   -3.624400     1XA   0  0.28000  0.28000 GIDP C11    22
  42     4 1     0 0     0 0     0 0     0 0     0 0   -2.372000    3.316000   -1.536300     1XA   0  0.40000  0.40000 GIDP H1     23
  42     6 1     0 0     0 0     0 0     0 0     0 0   -5.159000    5.843000   -3.179200     1XA   0  0.40000  0.40000 GIDP H2     24
  43     9 1     0 0     0 0     0 0     0 0     0 0   -3.434200   11.272700    1.507700     1XA   0  0.37000  0.37000 GIDP H3     25
  43    10 1     0 0     0 0     0 0     0 0     0 0   -0.033400   11.008700    1.962400     1XA   0  0.37000  0.37000 GIDP H4     26
  43    11 1     0 0     0 0     0 0     0 0     0 0    0.482500   13.585300    4.962400     1XA   0  0.37000  0.37000 GIDP H5     27
  43    11 1     0 0     0 0     0 0     0 0     0 0   -1.053000   13.504300    4.177700     1XA   0  0.37000  0.37000 GIDP H6     28
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.014100    9.785000   -0.141900     1XA   0  0.15000  0.15000 GIDP H7     29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.180600    8.061900   -1.710300     1XA   0  0.15000  0.15000 GIDP H8     30
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.295800    7.588800   -2.407800     1XA   0  0.00000  0.00000 GIDP H9     31
  41    19 1     0 0     0 0     0 0     0 0     0 0   -0.288800    5.957800   -0.204300     1XA   0  0.00000  0.00000 GIDP H10    32
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.439300    5.383600   -1.700400     1XA   0  0.00000  0.00000 GIDP H11    33
  41    20 1     0 0     0 0     0 0     0 0     0 0   -2.507900    5.427400   -0.986600     1XA   0  0.00000  0.00000 GIDP H12    34
  41    21 1     0 0     0 0     0 0     0 0     0 0   -1.204900    5.107600   -3.769600     1XA   0  0.00000  0.00000 GIDP H13    35
  41    22 1     0 0     0 0     0 0     0 0     0 0   -3.513300    4.336200   -3.783500     1XA   0  0.00000  0.00000 GIDP H14    36
  41    22 1     0 0     0 0     0 0     0 0     0 0   -3.443800    5.936300   -4.571500     1XA   0  0.00000  0.00000 GIDP H15    37
   32    [GIFRAO,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1    20 1    21 1     0 0     0 0     0 0   10.424100    0.200100   -1.278000     1XA   0 -0.90000 -0.90000 GIFR N3      1
   2     1 1     3 2     7 1     0 0     0 0     0 0   10.475900    1.069600   -0.174500     1XA   0  0.10000  0.10000 GIFR C14     2
   2     2 2     4 1    22 1     0 0     0 0     0 0    9.454700    2.005000    0.031600     1XA   0 -0.15000 -0.15000 GIFR C15     3
   2     3 1     5 2    23 1     0 0     0 0     0 0    9.446200    2.808900    1.174000     1XA   0 -0.15000 -0.15000 GIFR C16     4
   2     4 2     6 1     8 1     0 0     0 0     0 0   10.438800    2.636300    2.138800     1XA   0 -0.00900 -0.00900 GIFR C17     5
   2     5 1     7 2    24 1     0 0     0 0     0 0   11.430300    1.670600    1.977900     1XA   0 -0.15000 -0.15000 GIFR C18     6
   2     2 1     6 2    25 1     0 0     0 0     0 0   11.428300    0.871300    0.832100     1XA   0 -0.15000 -0.15000 GIFR C19     7
  49     5 1     9 2    10 2    11 1     0 0     0 0   10.439600    3.719600    3.598900     1XA   0  0.84910  0.84910 GIFR S1      8
  15     8 2     0 0     0 0     0 0     0 0     0 0   11.792300    3.561500    4.138200     1XA   0 -0.65000 -0.65000 GIFR O1      9
  15     8 2     0 0     0 0     0 0     0 0     0 0   10.230000    5.026400    2.965400     1XA   0 -0.65000 -0.65000 GIFR O2     10
 201     8 1    12 1     0 0     0 0     0 0     0 0    9.241300    3.279100    4.542700     1XA   0 -0.28810 -0.28810 GIFR N4     11
   2    11 1    13 1    17 2     0 0     0 0     0 0    9.109800    2.050900    5.062200     1XA   0  0.36800  0.36800 GIFR C20    12
  25    12 1    14 2     0 0     0 0     0 0     0 0    8.006400    1.868900    5.815100     1XA   0 -0.62000 -0.62000 GIFR N5     13
   2    13 2    15 1    18 1     0 0     0 0     0 0    7.814600    0.648300    6.351600     1XA   0  0.16650  0.16650 GIFR C21    14
   2    14 1    16 2    26 1     0 0     0 0     0 0    8.693100   -0.396000    6.150700     1XA   0 -0.15000 -0.15000 GIFR C22    15
   2    15 2    17 1    19 1     0 0     0 0     0 0    9.793200   -0.125700    5.365000     1XA   0  0.16650  0.16650 GIFR C23    16
  25    12 2    16 1     0 0     0 0     0 0     0 0   10.008600    1.084800    4.819600     1XA   0 -0.62000 -0.62000 GIFR N6     17
   3    14 1    27 1    28 1    29 1     0 0     0 0    6.589200    0.456700    7.189500     1XA   0  0.14350  0.14350 GIFR C24    18
   3    16 1    30 1    31 1    32 1     0 0     0 0   10.806000   -1.189400    5.078600     1XA   0  0.14350  0.14350 GIFR C25    19
  43     1 1     0 0     0 0     0 0     0 0     0 0    9.956000    0.617900   -2.075100     1XA   0  0.40000  0.40000 GIFR H12    20
  43     1 1     0 0     0 0     0 0     0 0     0 0   11.336700   -0.174100   -1.514900     1XA   0  0.40000  0.40000 GIFR H13    21
  41     3 1     0 0     0 0     0 0     0 0     0 0    8.660900    2.125700   -0.698300     1XA   0  0.15000  0.15000 GIFR H14    22
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.674600    3.558700    1.321800     1XA   0  0.15000  0.15000 GIFR H15    23
  41     6 1     0 0     0 0     0 0     0 0     0 0   12.178200    1.530500    2.752900     1XA   0  0.15000  0.15000 GIFR H16    24
  41     7 1     0 0     0 0     0 0     0 0     0 0   12.183400    0.098300    0.734900     1XA   0  0.15000  0.15000 GIFR H17    25
  41    15 1     0 0     0 0     0 0     0 0     0 0    8.528900   -1.371800    6.583800     1XA   0  0.15000  0.15000 GIFR H18    26
  41    18 1     0 0     0 0     0 0     0 0     0 0    6.867900    0.166600    8.207300     1XA   0  0.00000  0.00000 GIFR H19    27
  41    18 1     0 0     0 0     0 0     0 0     0 0    6.006000    1.381500    7.247300     1XA   0  0.00000  0.00000 GIFR H20    28
  41    18 1     0 0     0 0     0 0     0 0     0 0    5.951800   -0.320400    6.756100     1XA   0  0.00000  0.00000 GIFR H21    29
  41    19 1     0 0     0 0     0 0     0 0     0 0   11.241300   -1.559600    6.012000     1XA   0  0.00000  0.00000 GIFR H22    30
  41    19 1     0 0     0 0     0 0     0 0     0 0   10.338600   -2.022600    4.544700     1XA   0  0.00000  0.00000 GIFR H23    31
  41    19 1     0 0     0 0     0 0     0 0     0 0   11.618300   -0.799800    4.456400     1XA   0  0.00000  0.00000 GIFR H24    32
   26    [GIGCEE,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    18 1    12 1     2 2     0 0     0 0     0 0    7.295900    7.936500    6.735000     1XA   0 -0.30160 -0.30160 GIGC C1      1
   2     1 2    19 1     3 1     0 0     0 0     0 0    6.631000    7.944200    7.944000     1XA   0 -0.15000 -0.15000 GIGC C2      2
   2     2 1    20 1    13 2     0 0     0 0     0 0    6.390000    6.599900    8.296200     1XA   0 -0.15000 -0.15000 GIGC C3      3
   2    21 1    13 1     5 2     0 0     0 0     0 0    7.085700    4.406800    7.192700     1XA   0  0.47500  0.47500 GIGC C4      4
  25     4 2    14 1     0 0     0 0     0 0     0 0    7.677700    3.862800    6.177500     1XA   0 -0.62900 -0.62900 GIGC N1      5
   2    22 1    14 1     7 2     0 0     0 0     0 0    8.767200    4.073500    4.064000     1XA   0 -0.15000 -0.15000 GIGC C5      6
   2     6 2    23 1    15 1     0 0     0 0     0 0    9.181300    4.815100    2.961700     1XA   0 -0.15000 -0.15000 GIGC C6      7
  25    15 1     9 2     0 0     0 0     0 0     0 0    9.295600    6.759000    1.706200     1XA   0 -0.62000 -0.62000 GIGC N2      8
   2     8 2    24 1    10 1     0 0     0 0     0 0    8.975600    8.051400    1.510600     1XA   0  0.16000  0.16000 GIGC C7      9
   2     9 1    25 1    11 2     0 0     0 0     0 0    8.247300    8.791900    2.410800     1XA   0 -0.15000 -0.15000 GIGC C8     10
   2    10 2    26 1    16 1     0 0     0 0     0 0    7.855500    8.172600    3.594500     1XA   0 -0.15000 -0.15000 GIGC C9     11
  25     1 1    17 1    13 1     0 0     0 0     0 0    7.365100    6.641100    6.267900     1XA   0  0.32620  0.32620 GIGC N3     12
   2     3 2     4 1    12 1     0 0     0 0     0 0    6.922400    5.823800    7.289800     1XA   0 -0.23660 -0.23660 GIGC C10    13
   2     5 1     6 1    17 2     0 0     0 0     0 0    8.112800    4.694400    5.120600     1XA   0  0.17900  0.17900 GIGC C11    14
   2     7 1     8 1    16 2     0 0     0 0     0 0    8.903600    6.164700    2.845300     1XA   0  0.31000  0.31000 GIGC C12    15
   2    11 1    15 2    17 1     0 0     0 0     0 0    8.210300    6.831000    3.887000     1XA   0  0.00000  0.00000 GIGC C13    16
   2    12 1    14 2    16 1     0 0     0 0     0 0    7.893000    6.094000    5.077200     1XA   0 -0.02300 -0.02300 GIGC C14    17
  41     1 1     0 0     0 0     0 0     0 0     0 0    7.743300    8.763300    6.207400     1XA   0  0.15000  0.15000 GIGC H1     18
  41     2 1     0 0     0 0     0 0     0 0     0 0    6.406000    8.823200    8.534900     1XA   0  0.15000  0.15000 GIGC H2     19
  41     3 1     0 0     0 0     0 0     0 0     0 0    5.940600    6.239100    9.212800     1XA   0  0.15000  0.15000 GIGC H3     20
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.724800    3.767200    8.014800     1XA   0  0.06000  0.06000 GIGC H4     21
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.957100    3.003900    4.099900     1XA   0  0.15000  0.15000 GIGC H5     22
  41     7 1     0 0     0 0     0 0     0 0     0 0    9.702400    4.311800    2.150000     1XA   0  0.15000  0.15000 GIGC H6     23
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.315300    8.478000    0.571500     1XA   0  0.15000  0.15000 GIGC H7     24
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.975600    9.819200    2.196900     1XA   0  0.15000  0.15000 GIGC H8     25
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.218900    8.748800    4.255300     1XA   0  0.15000  0.15000 GIGC H9     26
   28    [GIGMUE,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     8 1     0 0     0 0     0 0     0 0    7.227000    4.360100    4.882500     1XA   0 -0.08000 -0.08000 GIGM S1      1
  49     9 1    10 1     0 0     0 0     0 0     0 0    7.652200    2.972300    8.100400     1XA   0 -0.46000 -0.46000 GIGM S2      2
  49    11 1    12 1     0 0     0 0     0 0     0 0    4.477600    0.540300    6.170300     1XA   0 -0.46000 -0.46000 GIGM S3      3
  49    13 1    14 1     0 0     0 0     0 0     0 0    4.892700    2.426100    2.141800     1XA   0 -0.46000 -0.46000 GIGM S4      4
   2     1 1     6 2     9 1     0 0     0 0     0 0    8.452100    3.291700    5.421800     1XA   0 -0.14000 -0.14000 GIGM C1      5
   2     5 2     7 1    15 1     0 0     0 0     0 0    8.909500    2.501600    4.383700     1XA   0 -0.15000 -0.15000 GIGM C2      6
   2     6 1     8 2    16 1     0 0     0 0     0 0    8.135600    2.661900    3.199400     1XA   0 -0.15000 -0.15000 GIGM C3      7
   2     1 1     7 2    14 1     0 0     0 0     0 0    7.097000    3.555000    3.376100     1XA   0 -0.14000 -0.14000 GIGM C4      8
   3     2 1     5 1    17 1    18 1     0 0     0 0    8.934900    3.304200    6.840000     1XA   0  0.41000  0.41000 GIGM C5      9
   3     2 1    11 1    19 1    20 1     0 0     0 0    6.800300    1.510400    7.393300     1XA   0  0.23000  0.23000 GIGM C6     10
   3     3 1    10 1    21 1    22 1     0 0     0 0    5.341200    1.862500    7.094200     1XA   0  0.23000  0.23000 GIGM C7     11
   3     3 1    13 1    23 1    24 1     0 0     0 0    5.043100    0.906100    4.466500     1XA   0  0.23000  0.23000 GIGM C8     12
   3     4 1    12 1    25 1    26 1     0 0     0 0    4.289000    2.080700    3.839600     1XA   0  0.23000  0.23000 GIGM C9     13
   3     4 1     8 1    27 1    28 1     0 0     0 0    5.969800    3.875500    2.447800     1XA   0  0.41000  0.41000 GIGM C10    14
  41     6 1     0 0     0 0     0 0     0 0     0 0    9.726900    1.796600    4.483300     1XA   0  0.15000  0.15000 GIGM H1     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.283300    2.090400    2.289900     1XA   0  0.15000  0.15000 GIGM H2     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.383300    4.278000    7.066600     1XA   0  0.00000  0.00000 GIGM H3     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.724100    2.556000    6.974300     1XA   0  0.00000  0.00000 GIGM H4     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.330600    1.138400    6.514100     1XA   0  0.00000  0.00000 GIGM H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.839800    0.716800    8.147700     1XA   0  0.00000  0.00000 GIGM H6     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.798800    1.992800    8.037800     1XA   0  0.00000  0.00000 GIGM H7     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.240300    2.798900    6.541600     1XA   0  0.00000  0.00000 GIGM H8     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.122500    1.060800    4.485300     1XA   0  0.00000  0.00000 GIGM H9     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.861200   -0.000500    3.878100     1XA   0  0.00000  0.00000 GIGM H10    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.345300    2.990800    4.442400     1XA   0  0.00000  0.00000 GIGM H11    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.227600    1.824100    3.747200     1XA   0  0.00000  0.00000 GIGM H12    26
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.345900    4.697100    2.815200     1XA   0  0.00000  0.00000 GIGM H13    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.378300    4.193000    1.482100     1XA   0  0.00000  0.00000 GIGM H14    28
   22    [GIHZEC,22,22,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    3.769500    1.330400   10.020300     1XA   0 -0.57000 -0.57000 UNCH O1      1
  15    11 2     0 0     0 0     0 0     0 0     0 0    0.909300    0.937000    5.585600     1XA   0 -0.57000 -0.57000 UNCH O2      2
  16    11 1    12 1     0 0     0 0     0 0     0 0   -0.718700    1.140800    7.198600     1XA   0 -0.43000 -0.43000 UNCH O3      3
  15    13 2     0 0     0 0     0 0     0 0     0 0    0.904700   -2.208300    7.200500     1XA   0 -0.57000 -0.57000 UNCH O4      4
  16    13 1    14 1     0 0     0 0     0 0     0 0   -0.439000   -1.554800    8.949900     1XA   0 -0.43000 -0.43000 UNCH O5      5
   3     7 1     8 1     9 1    11 1     0 0     0 0    1.498900    0.874500    7.842900     1XA   0  0.00000  0.00000 UNCH C1      6
   3     6 1     8 1     9 1    13 1     0 0     0 0    1.562700   -0.445600    8.586200     1XA   0  0.00000  0.00000 UNCH C2      7
   3     6 1     7 1    10 1    15 1     0 0     0 0    2.792300    0.174600    8.037900     1XA   0 -0.10000 -0.10000 UNCH C3      8
   3     6 1     7 1    10 1    16 1     0 0     0 0    1.429100    0.833800    9.323400     1XA   0 -0.10000 -0.10000 UNCH C4      9
   2     1 2     8 1     9 1     0 0     0 0     0 0    2.893700    0.896400    9.308800     1XA   0  0.57000  0.57000 UNCH C5     10
   2     2 2     3 1     6 1     0 0     0 0     0 0    0.553700    0.976700    6.752200     1XA   0  0.72000  0.72000 UNCH C6     11
   3     3 1    17 1    18 1    19 1     0 0     0 0   -1.685900    1.242100    6.152700     1XA   0  0.28000  0.28000 UNCH C7     12
   2     4 2     5 1     7 1     0 0     0 0     0 0    0.660600   -1.490800    8.156900     1XA   0  0.72000  0.72000 UNCH C8     13
   3     5 1    20 1    21 1    22 1     0 0     0 0   -1.368400   -2.568600    8.565900     1XA   0  0.28000  0.28000 UNCH C9     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.481600   -0.189100    7.315900     1XA   0  0.10000  0.10000 UNCH H1     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.666800    1.166500    9.983800     1XA   0  0.10000  0.10000 UNCH H2     16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.670800    1.360200    6.612800     1XA   0  0.00000  0.00000 UNCH H3     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.486500    2.119600    5.529700     1XA   0  0.00000  0.00000 UNCH H4     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.693600    0.329500    5.548300     1XA   0  0.00000  0.00000 UNCH H5     19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.905700   -3.558300    8.632400     1XA   0  0.00000  0.00000 UNCH H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.213300   -2.533800    9.259100     1XA   0  0.00000  0.00000 UNCH H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.742500   -2.381700    7.554300     1XA   0  0.00000  0.00000 UNCH H8     22
   17    [GIJMOB01,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    13 2    12 1     3 1     2 2     0 0     0 0    7.158300    0.654700    1.725700     1XA   0  0.84910  0.84910 GIJM S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    6.852700    1.361600    0.487200     1XA   0 -0.65000 -0.65000 GIJM O1      2
 201     1 1     4 1     0 0     0 0     0 0     0 0    6.885800   -0.926800    1.725700     1XA   0 -0.32010 -0.32010 GIJM N1      3
   2     3 1     6 1     5 2     0 0     0 0     0 0    8.049500   -1.600000    1.725700     1XA   0  0.26380  0.26380 GIJM C1      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    8.223600   -2.817400    1.725700     1XA   0 -0.57000 -0.57000 GIJM O2      5
   2     4 1    12 1     7 2     0 0     0 0     0 0    9.242000   -0.733600    1.725700     1XA   0  0.08620  0.08620 GIJM C2      6
   2     6 2     9 1     8 1     0 0     0 0     0 0   10.571400   -1.108600    1.725700     1XA   0  0.08250  0.08250 GIJM C3      7
  16     7 1    14 1     0 0     0 0     0 0     0 0   10.945900   -2.420800    1.725700     1XA   0 -0.53250 -0.53250 GIJM O3      8
   2     7 1    15 1    10 2     0 0     0 0     0 0   11.547200   -0.111600    1.725700     1XA   0 -0.15000 -0.15000 GIJM C4      9
   2     9 2    16 1    11 1     0 0     0 0     0 0   11.173200    1.249600    1.725700     1XA   0 -0.15000 -0.15000 GIJM C5     10
   2    10 1    17 1    12 2     0 0     0 0     0 0    9.824400    1.620000    1.725700     1XA   0 -0.15000 -0.15000 GIJM C6     11
   2     1 1     6 1    11 2     0 0     0 0     0 0    8.901700    0.596300    1.725700     1XA   0 -0.00900 -0.00900 GIJM C7     12
  15     1 2     0 0     0 0     0 0     0 0     0 0    6.852700    1.361600    2.964200     1XA   0 -0.65000 -0.65000 GIJM O1G    13
  42     8 1     0 0     0 0     0 0     0 0     0 0   10.098800   -2.929000    1.725700     1XA   0  0.45000  0.45000 GIJM H1     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   12.597300   -0.387800    1.725700     1XA   0  0.15000  0.15000 GIJM H2     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   11.941800    2.017800    1.725700     1XA   0  0.15000  0.15000 GIJM H3     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.501800    2.654300    1.725700     1XA   0  0.15000  0.15000 GIJM H4     17
   14    [GIKJIT,14,14,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    2.023900    2.187500    2.002600     1XA   0 -0.10500 -0.10500 GIJY C1      1
   2     1 2     3 1    12 1     0 0     0 0     0 0    2.448200    1.407500    0.988200     1XA   0 -0.13560 -0.13560 GIJY C2      2
   2     2 1     4 2     5 1     0 0     0 0     0 0    3.690500    2.007100    0.446300     1XA   0  0.56460  0.56460 GIJY C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    4.421900    1.665400   -0.457700     1XA   0 -0.57000 -0.57000 GIJY O1      4
  25     3 1     6 1    10 1     0 0     0 0     0 0    3.877300    3.125200    1.230500     1XA   0  0.29420  0.29420 GIJY N1      5
   2     5 1     7 2    13 1     0 0     0 0     0 0    4.785300    4.138200    1.318600     1XA   0 -0.30160 -0.30160 GIJY C4      6
   2     6 2     8 1     9 1     0 0     0 0     0 0    4.351000    4.936700    2.357000     1XA   0  0.05700  0.05700 GIJY C5      7
  58     7 1     0 0     0 0     0 0     0 0     0 0    5.173600    6.500700    2.981000     1XA   0 -0.05700 -0.05700 GIJY BR1     8
   2     7 1    10 2    14 1     0 0     0 0     0 0    3.157000    4.396700    2.908300     1XA   0 -0.15000 -0.15000 GIJY C6      9
   2     1 1     5 1     9 2     0 0     0 0     0 0    2.903600    3.270200    2.173200     1XA   0 -0.19660 -0.19660 GIJY C7     10
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.140100    2.015100    2.602200     1XA   0  0.15000  0.15000 GIJY H1     11
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.006800    0.506500    0.601300     1XA   0  0.15000  0.15000 GIJY H2     12
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.635100    4.197700    0.652600     1XA   0  0.15000  0.15000 GIJY H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.571600    4.786900    3.730200     1XA   0  0.15000  0.15000 GIJY H4     14
   27    [GIKNOD,27,27,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    0.257500    0.239800    7.329400     1XA   0 -0.33150 -0.33150 UNCH S1      1
   3     1 1     3 1     6 1    15 1     0 0     0 0    0.521000    1.683800    8.436800     1XA   0  0.12400  0.12400 UNCH C1      2
   3     2 1     4 1     5 1    16 1     0 0     0 0    0.381000    1.341700    9.933900     1XA   0  0.50300  0.50300 UNCH C2      3
  32     3 1    17 1    18 1    19 1     0 0     0 0    0.885100    2.475700   10.775700     1XA   0 -0.85300 -0.85300 UNCH N1      4
   3     3 1    20 1    21 1    22 1     0 0     0 0    1.093700    0.075800   10.419500     1XA   0  0.00000  0.00000 UNCH C3      5
   2     2 1     7 2     8 1     0 0     0 0     0 0    1.916400    2.258600    8.103500     1XA   0  0.90600  0.90600 UNCH C4      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    2.630100    2.474400    9.142100     1XA   0 -0.90000 -0.90000 UNCH O1      7
  18     6 1     0 0     0 0     0 0     0 0     0 0    2.135800    2.603100    6.918400     1XA   0 -0.90000 -0.90000 UNCH O2      8
   2     1 1    10 2    14 1     0 0     0 0     0 0   -1.504200    0.042800    7.506300     1XA   0  0.10150  0.10150 UNCH C5      9
   2     9 2    11 1    23 1     0 0     0 0     0 0   -2.013500   -1.125700    8.079800     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 1    12 2    24 1     0 0     0 0     0 0   -3.391200   -1.289100    8.238700     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2    11 2    13 1    25 1     0 0     0 0     0 0   -4.265700   -0.289300    7.815300     1XA   0 -0.15000 -0.15000 UNCH C8     12
   2    12 1    14 2    26 1     0 0     0 0     0 0   -3.764600    0.869700    7.224600     1XA   0 -0.15000 -0.15000 UNCH C9     13
   2     9 1    13 2    27 1     0 0     0 0     0 0   -2.387100    1.033500    7.066300     1XA   0 -0.15000 -0.15000 UNCH C10    14
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.193200    2.475900    8.180300     1XA   0  0.00000  0.00000 UNCH H1     15
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.681400    1.257000   10.190000     1XA   0  0.00000  0.00000 UNCH H2     16
  44     4 1     0 0     0 0     0 0     0 0     0 0    0.412500    3.363500   10.593400     1XA   0  0.45000  0.45000 UNCH H3     17
  44     4 1     0 0     0 0     0 0     0 0     0 0    0.964300    2.283700   11.774000     1XA   0  0.45000  0.45000 UNCH H4     18
  44     4 1     0 0     0 0     0 0     0 0     0 0    1.871900    2.634200   10.415000     1XA   0  0.45000  0.45000 UNCH H5     19
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.012000   -0.022800   11.508300     1XA   0  0.00000  0.00000 UNCH H6     20
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.158700    0.079600   10.167000     1XA   0  0.00000  0.00000 UNCH H7     21
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.647200   -0.826300    9.991200     1XA   0  0.00000  0.00000 UNCH H8     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.343900   -1.922000    8.396800     1XA   0  0.15000  0.15000 UNCH H9     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -3.782500   -2.202800    8.679100     1XA   0  0.15000  0.15000 UNCH H10    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.339000   -0.421800    7.927500     1XA   0  0.15000  0.15000 UNCH H11    25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.446200    1.639400    6.870900     1XA   0  0.15000  0.15000 UNCH H12    26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.010500    1.929800    6.577100     1XA   0  0.15000  0.15000 UNCH H13    27
   19    [GIKTUP,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     6 1     9 1    11 1    14 1     0 0     0 0    3.218800    1.787800    5.904600     1XA   0  0.69820  0.69820 UNCH C1      1
   2     3 2     9 1    15 1     0 0     0 0     0 0    0.866400    1.519500    5.863500     1XA   0 -0.07330 -0.07330 UNCH C2      2
   2     2 2     4 1     7 1     0 0     0 0     0 0    0.899200    1.603700    4.528600     1XA   0 -0.12380 -0.12380 UNCH C3      3
   3     3 1    10 1    11 1    16 1     0 0     0 0    2.208500    1.696800    3.815200     1XA   0  0.69820  0.69820 UNCH C4      4
   2     6 2    10 1    17 1     0 0     0 0     0 0    3.107800    3.784200    4.479600     1XA   0 -0.07330 -0.07330 UNCH C5      5
   2     1 1     5 2     8 1     0 0     0 0     0 0    3.438500    3.244900    5.658600     1XA   0 -0.12380 -0.12380 UNCH C6      6
   2     3 1    12 2    18 1     0 0     0 0     0 0   -0.344600    1.545800    3.748500     1XA   0  0.49560  0.49560 UNCH C7      7
   2     6 1    13 2    19 1     0 0     0 0     0 0    4.074000    4.064100    6.699600     1XA   0  0.49560  0.49560 UNCH C8      8
  16     1 1     2 1     0 0     0 0     0 0     0 0    1.997500    1.571900    6.647800     1XA   0 -0.35670 -0.35670 UNCH O1      9
  16     4 1     5 1     0 0     0 0     0 0     0 0    2.506700    3.068200    3.468000     1XA   0 -0.35670 -0.35670 UNCH O2     10
  16     1 1     4 1     0 0     0 0     0 0     0 0    3.221900    1.106000    4.641900     1XA   0 -0.56000 -0.56000 UNCH O3     11
  15     7 2     0 0     0 0     0 0     0 0     0 0   -0.353400    1.558700    2.524500     1XA   0 -0.57000 -0.57000 UNCH O4     12
  15     8 2     0 0     0 0     0 0     0 0     0 0    4.446500    3.596100    7.767700     1XA   0 -0.57000 -0.57000 UNCH O5     13
  41     1 1     0 0     0 0     0 0     0 0     0 0    4.038300    1.360700    6.491600     1XA   0  0.00000  0.00000 UNCH H1     14
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.020700    1.411900    6.473600     1XA   0  0.15000  0.15000 UNCH H2     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.190400    1.120700    2.884400     1XA   0  0.00000  0.00000 UNCH H3     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.257700    4.814700    4.185800     1XA   0  0.15000  0.15000 UNCH H4     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.278800    1.483200    4.331600     1XA   0  0.06000  0.06000 UNCH H5     18
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.204300    5.133300    6.461400     1XA   0  0.06000  0.06000 UNCH H6     19
   27    [GIMJIV,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    3.342400   10.295100    9.558200     1XA   0 -0.29000 -0.29000 GILY CL1     1
  57     7 1     0 0     0 0     0 0     0 0     0 0    1.672400   12.508300    5.101000     1XA   0 -0.20900 -0.20900 GILY CL3     2
  57     8 1     0 0     0 0     0 0     0 0     0 0    4.724700   13.658500    5.443500     1XA   0 -0.29000 -0.29000 GILY CL4     3
  57    15 1     0 0     0 0     0 0     0 0     0 0    3.471500   13.627300    8.635600     1XA   0 -0.29000 -0.29000 GILY CL11    4
  25     6 1     7 2     0 0     0 0     0 0     0 0    2.352500   11.070300    7.189600     1XA   0 -0.69600 -0.69600 GILY N1      5
   3     1 1     5 1    14 1    15 1     0 0     0 0    3.629700   10.895500    7.939100     1XA   0  0.53600  0.53600 GILY C1      6
   2     2 1     5 2     8 1     0 0     0 0     0 0    2.742100   11.912400    6.270500     1XA   0  0.59800  0.59800 GILY C3      7
   3     3 1     7 1     9 1    15 1     0 0     0 0    4.205700   12.236700    6.307800     1XA   0  0.35100  0.35100 GILY C4      8
   3     8 1    10 1    14 1    17 1     0 0     0 0    5.027000   10.965800    5.978400     1XA   0  0.00000  0.00000 GILY C5      9
   3     9 1    11 1    16 1    18 1     0 0     0 0    4.750500   10.104700    4.724800     1XA   0  0.00000  0.00000 GILY C6     10
   3    10 1    12 1    19 1    20 1     0 0     0 0    5.858700    9.024500    4.670600     1XA   0  0.00000  0.00000 GILY C7     11
   3    11 1    13 1    21 1    22 1     0 0     0 0    5.477100    8.078400    5.832100     1XA   0  0.00000  0.00000 GILY C8     12
   3    12 1    14 1    16 1    23 1     0 0     0 0    4.193300    8.728800    6.403300     1XA   0  0.00000  0.00000 GILY C9     13
   3     6 1     9 1    13 1    24 1     0 0     0 0    4.627800   10.014000    7.140400     1XA   0  0.00000  0.00000 GILY C10    14
   3     4 1     6 1     8 1    25 1     0 0     0 0    4.321000   12.276900    7.839400     1XA   0  0.29000  0.29000 GILY C11    15
   3    10 1    13 1    26 1    27 1     0 0     0 0    3.561600    9.212900    5.097000     1XA   0  0.00000  0.00000 GILY C12    16
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.097300   11.207300    6.044000     1XA   0  0.00000  0.00000 GILY H5     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.649200   10.672700    3.798400     1XA   0  0.00000  0.00000 GILY H6     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.827500    8.481700    3.718800     1XA   0  0.00000  0.00000 GILY H71    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.864700    9.438700    4.791100     1XA   0  0.00000  0.00000 GILY H72    20
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.266700    7.074800    5.444800     1XA   0  0.00000  0.00000 GILY H81    21
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.277900    7.994300    6.573700     1XA   0  0.00000  0.00000 GILY H82    22
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.587400    8.046700    7.002000     1XA   0  0.00000  0.00000 GILY H9     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.505600    9.810300    7.770000     1XA   0  0.00000  0.00000 GILY H10    24
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.355000   12.274900    8.203900     1XA   0  0.00000  0.00000 GILY H11    25
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.607000    9.716900    5.205500     1XA   0  0.00000  0.00000 GILY H121   26
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.404800    8.399100    4.377400     1XA   0  0.00000  0.00000 GILY H122   27
   23    [GINMUL,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    10 1    11 1     0 0     0 0     0 0     0 0    0.443800    3.533700    5.470800     1XA   0 -0.24200 -0.24200 UNCH S1      1
  15     9 2     0 0     0 0     0 0     0 0     0 0    4.535200    3.740900    8.299500     1XA   0 -0.57000 -0.57000 UNCH O1      2
  15    14 2     0 0     0 0     0 0     0 0     0 0    1.635500    8.438200    7.327500     1XA   0 -0.57000 -0.57000 UNCH O2      3
  16    14 1    15 1     0 0     0 0     0 0     0 0    2.742300    9.947100    6.000200     1XA   0 -0.43000 -0.43000 UNCH O3      4
  25     9 1    10 2     0 0     0 0     0 0     0 0    2.641300    3.588800    7.015800     1XA   0 -0.66100 -0.66100 UNCH N1      5
  25     7 1    10 1    12 1     0 0     0 0     0 0    2.047000    5.560300    5.762600     1XA   0 -0.25000 -0.25000 UNCH N2      6
   2     6 1     8 2    13 1     0 0     0 0     0 0    3.134500    6.280000    6.244900     1XA   0 -0.03820 -0.03820 UNCH C1      7
   2     7 2     9 1    16 1     0 0     0 0     0 0    3.974100    5.664700    7.099300     1XA   0 -0.13560 -0.13560 UNCH C2      8
   2     2 2     5 1     8 1     0 0     0 0     0 0    3.734700    4.251100    7.523200     1XA   0  0.76660  0.76660 UNCH C3      9
   2     1 1     5 2     6 1     0 0     0 0     0 0    1.893300    4.251300    6.205900     1XA   0  0.64100  0.64100 UNCH C4     10
   2     1 1    12 2    17 1     0 0     0 0     0 0    0.111300    5.030100    4.627400     1XA   0 -0.04900 -0.04900 UNCH C5     11
   2     6 1    11 2    18 1     0 0     0 0     0 0    1.040900    5.959300    4.896700     1XA   0 -0.05000 -0.05000 UNCH C6     12
   3     7 1    14 1    19 1    20 1     0 0     0 0    3.396500    7.698000    5.798600     1XA   0  0.19920  0.19920 UNCH C7     13
   2     3 2     4 1    13 1     0 0     0 0     0 0    2.479500    8.697100    6.482200     1XA   0  0.65900  0.65900 UNCH C8     14
   3     4 1    21 1    22 1    23 1     0 0     0 0    1.940900   10.976400    6.584300     1XA   0  0.28000  0.28000 UNCH C9     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.851700    6.134400    7.525300     1XA   0  0.15000  0.15000 UNCH H1     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.747800    5.158900    3.983900     1XA   0  0.15000  0.15000 UNCH H2     17
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.038500    6.964000    4.497900     1XA   0  0.15000  0.15000 UNCH H3     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.428300    7.986400    6.035000     1XA   0  0.00000  0.00000 UNCH H4     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.272900    7.779500    4.713000     1XA   0  0.00000  0.00000 UNCH H5     20
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.881500   10.804000    6.370100     1XA   0  0.00000  0.00000 UNCH H6     21
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.115800   11.032200    7.663200     1XA   0  0.00000  0.00000 UNCH H7     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.234600   11.929400    6.135800     1XA   0  0.00000  0.00000 UNCH H8     23
   23    [GIPHES,23,23,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    2.267600    2.332000    0.669000     1XA   0 -0.90000 -0.90000 GIPH O1      1
  18     5 1     0 0     0 0     0 0     0 0     0 0    1.658600    2.778900    2.813500     1XA   0 -0.90000 -0.90000 GIPH O2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0    4.879100    0.098200    1.114400     1XA   0 -0.57000 -0.57000 GIPH O3      3
  16     7 1    23 1     0 0     0 0     0 0     0 0    5.091600    1.834700    2.473800     1XA   0 -0.65000 -0.65000 GIPH O4      4
   2     1 2     2 1     6 1     0 0     0 0     0 0    2.232600    2.102200    1.913000     1XA   0  0.90600  0.90600 GIPH C1      5
   3     5 1     7 1     8 1    15 1     0 0     0 0    2.919600    0.819200    2.355900     1XA   0 -0.04500 -0.04500 GIPH C2      6
   2     3 2     4 1     6 1     0 0     0 0     0 0    4.341700    0.872000    1.897700     1XA   0  0.65900  0.65900 GIPH C3      7
   3     6 1     9 1    16 1    17 1     0 0     0 0    2.822300    0.569400    3.860300     1XA   0  0.14350  0.14350 GIPH C4      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    3.343900   -0.789200    4.283100     1XA   0 -0.14350 -0.14350 GIPH C5      9
   2     9 2    11 1    18 1     0 0     0 0     0 0    4.594100   -0.910100    4.903300     1XA   0 -0.15000 -0.15000 GIPH C6     10
   2    10 1    12 2    19 1     0 0     0 0     0 0    5.076400   -2.163200    5.284500     1XA   0 -0.15000 -0.15000 GIPH C7     11
   2    11 2    13 1    20 1     0 0     0 0     0 0    4.314500   -3.306300    5.047700     1XA   0 -0.15000 -0.15000 GIPH C8     12
   2    12 1    14 2    21 1     0 0     0 0     0 0    3.070500   -3.197000    4.428200     1XA   0 -0.15000 -0.15000 GIPH C9     13
   2     9 1    13 2    22 1     0 0     0 0     0 0    2.587400   -1.944500    4.046800     1XA   0 -0.15000 -0.15000 GIPH C10    14
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.429600   -0.001300    1.814600     1XA   0  0.00000  0.00000 GIPH H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.776600    0.635600    4.190400     1XA   0  0.00000  0.00000 GIPH H2     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.352400    1.350800    4.421500     1XA   0  0.00000  0.00000 GIPH H3     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.198100   -0.023700    5.084000     1XA   0  0.15000  0.15000 GIPH H4     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.049100   -2.244800    5.760400     1XA   0  0.15000  0.15000 GIPH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.692100   -4.281500    5.339500     1XA   0  0.15000  0.15000 GIPH H6     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.476600   -4.085400    4.234900     1XA   0  0.15000  0.15000 GIPH H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.618700   -1.866800    3.557600     1XA   0  0.15000  0.15000 GIPH H8     22
  42     4 1     0 0     0 0     0 0     0 0     0 0    5.930500    1.765600    1.978500     1XA   0  0.50000  0.50000 GIPH H9     23
   34    [GIRDOA01,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     5 1    18 1     0 0     0 0     0 0    3.628500    6.337900    0.957500     1XA   0 -0.41290 -0.41290 UNCH P1      1
  26     3 1     4 1     7 1     0 0     0 0     0 0    1.772900    4.931900    2.332300     1XA   0 -0.74960 -0.74960 UNCH N1      2
   3     1 1     2 1     6 1    19 1     0 0     0 0    3.034300    5.656700    2.659700     1XA   0  0.45560  0.45560 UNCH C1      3
   3     2 1     5 1     8 1     9 1     0 0     0 0    1.031000    5.617100    1.272100     1XA   0  0.27000  0.27000 UNCH C2      4
   3     1 1     4 1    10 1    11 1     0 0     0 0    2.017700    5.936000    0.158200     1XA   0  0.16690  0.16690 UNCH C3      5
   3     3 1    12 1    13 1    14 1     0 0     0 0    4.031600    4.689800    3.311300     1XA   0  0.00000  0.00000 UNCH C4      6
   3     2 1    15 1    16 1    17 1     0 0     0 0    0.931100    4.642700    3.488300     1XA   0  0.27000  0.27000 UNCH C5      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.235300    4.973600    0.877700     1XA   0  0.00000  0.00000 UNCH H1      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.542800    6.528300    1.637200     1XA   0  0.00000  0.00000 UNCH H2      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.169400    5.044800   -0.462100     1XA   0  0.00000  0.00000 UNCH H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.652900    6.731400   -0.497100     1XA   0  0.00000  0.00000 UNCH H4     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.046600    5.097300    3.347800     1XA   0  0.00000  0.00000 UNCH H5     12
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.091800    3.745700    2.755800     1XA   0  0.00000  0.00000 UNCH H6     13
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.743800    4.450400    4.341000     1XA   0  0.00000  0.00000 UNCH H7     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.481500    4.098100    4.261800     1XA   0  0.00000  0.00000 UNCH H8     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.102400    3.990400    3.189100     1XA   0  0.00000  0.00000 UNCH H9     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.495300    5.539200    3.941100     1XA   0  0.00000  0.00000 UNCH H10    17
   3     1 1    19 1    20 1    21 1     0 0     0 0    3.364300    8.026300    1.733200     1XA   0  0.45560  0.45560 UNCH C1B    18
  53     3 1    18 1    22 1     0 0     0 0     0 0    2.770100    7.345200    3.435400     1XA   0 -0.41290 -0.41290 UNCH P1B    19
  26    18 1    23 1    24 1     0 0     0 0     0 0    4.625700    8.751100    2.060600     1XA   0 -0.74960 -0.74960 UNCH N1B    20
   3    18 1    25 1    26 1    27 1     0 0     0 0    2.367000    8.993200    1.081600     1XA   0  0.00000  0.00000 UNCH C4B    21
   3    19 1    23 1    28 1    29 1     0 0     0 0    4.380900    7.747000    4.234700     1XA   0  0.16690  0.16690 UNCH C3B    22
   3    20 1    22 1    30 1    31 1     0 0     0 0    5.367600    8.066000    3.120800     1XA   0  0.27000  0.27000 UNCH C2B    23
   3    20 1    32 1    33 1    34 1     0 0     0 0    5.467500    9.040300    0.904600     1XA   0  0.27000  0.27000 UNCH C5B    24
  41    21 1     0 0     0 0     0 0     0 0     0 0    1.352000    8.585700    1.045100     1XA   0  0.00000  0.00000 UNCH H5B    25
  41    21 1     0 0     0 0     0 0     0 0     0 0    2.306800    9.937300    1.637100     1XA   0  0.00000  0.00000 UNCH H6B    26
  41    21 1     0 0     0 0     0 0     0 0     0 0    2.654800    9.232600    0.051800     1XA   0  0.00000  0.00000 UNCH H7B    27
  41    22 1     0 0     0 0     0 0     0 0     0 0    4.229200    8.638200    4.855000     1XA   0  0.00000  0.00000 UNCH H3B    28
  41    22 1     0 0     0 0     0 0     0 0     0 0    4.745700    6.951600    4.890000     1XA   0  0.00000  0.00000 UNCH H4B    29
  41    23 1     0 0     0 0     0 0     0 0     0 0    6.163300    8.709400    3.515200     1XA   0  0.00000  0.00000 UNCH H1B    30
  41    23 1     0 0     0 0     0 0     0 0     0 0    5.855800    7.154700    2.755700     1XA   0  0.00000  0.00000 UNCH H2B    31
  41    24 1     0 0     0 0     0 0     0 0     0 0    4.917100    9.584900    0.131100     1XA   0  0.00000  0.00000 UNCH H8B    32
  41    24 1     0 0     0 0     0 0     0 0     0 0    6.296200    9.692600    1.203800     1XA   0  0.00000  0.00000 UNCH H9B    33
  41    24 1     0 0     0 0     0 0     0 0     0 0    5.903300    8.143800    0.451800     1XA   0  0.00000  0.00000 UNCH H10B   34
   14    [GOHVUU,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1     8 1     0 0     0 0     0 0    2.006800    6.395400    9.391500     1XA   0 -0.12000 -0.12000 UNCH N1      1
   2     1 1     3 1     9 2     0 0     0 0     0 0    2.438800    6.361700    8.060500     1XA   0  0.69000  0.69000 UNCH C1      2
  25     2 1     4 1    13 1     0 0     0 0     0 0    1.859900    5.275000    7.460500     1XA   0 -0.49000 -0.49000 UNCH N2      3
   2     3 1     5 1    10 2     0 0     0 0     0 0    1.226600    4.503300    8.398200     1XA   0  0.69000  0.69000 UNCH C2      4
  25     1 1     4 1     6 1     0 0     0 0     0 0    1.232900    5.208800    9.607200     1XA   0 -0.12000 -0.12000 UNCH N3      5
   2     5 1     7 1    11 2     0 0     0 0     0 0    1.693200    4.635100   10.798100     1XA   0  0.69000  0.69000 UNCH C3      6
  25     6 1     8 1    14 1     0 0     0 0     0 0    2.615000    5.488300   11.344200     1XA   0 -0.49000 -0.49000 UNCH N4      7
   2     1 1     7 1    12 2     0 0     0 0     0 0    2.905400    6.493500   10.460400     1XA   0  0.69000  0.69000 UNCH C4      8
  15     2 2     0 0     0 0     0 0     0 0     0 0    3.164900    7.153000    7.482800     1XA   0 -0.57000 -0.57000 UNCH O1      9
  15     4 2     0 0     0 0     0 0     0 0     0 0    0.727400    3.416000    8.162000     1XA   0 -0.57000 -0.57000 UNCH O2     10
  15     6 2     0 0     0 0     0 0     0 0     0 0    1.340900    3.589300   11.317100     1XA   0 -0.57000 -0.57000 UNCH O3     11
  15     8 2     0 0     0 0     0 0     0 0     0 0    3.778300    7.326300   10.637900     1XA   0 -0.57000 -0.57000 UNCH O4     12
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.043900    4.983100    6.514900     1XA   0  0.37000  0.37000 UNCH H1     13
  43     7 1     0 0     0 0     0 0     0 0     0 0    3.144900    5.294100   12.177700     1XA   0  0.37000  0.37000 UNCH H2     14
   21    [GOJCIR,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     7 1     0 0     0 0     0 0     0 0    2.108400   23.507000   -1.132400     1XA   0 -0.56000 -0.56000 GOJB O1      1
   3     1 1     3 1     4 1     9 1     0 0     0 0    2.348500   22.723101    0.048500     1XA   0  0.51000  0.51000 GOJB C1      2
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.542200   21.983200    0.122400     1XA   0  0.00000  0.00000 GOJB H1      3
  49     2 1     5 1     0 0     0 0     0 0     0 0    2.305500   23.762300    1.560400     1XA   0 -0.46000 -0.46000 GOJB S1      4
   3     4 1     6 1    13 1    14 1     0 0     0 0    0.468600   24.066999    1.658000     1XA   0  0.75000  0.75000 GOJB C2      5
  49     5 1     7 1     0 0     0 0     0 0     0 0   -0.303200   24.116100   -0.044800     1XA   0 -0.46000 -0.46000 GOJB S2      6
   3     1 1     6 1     8 1    18 1     0 0     0 0    1.159300   24.582800   -1.052600     1XA   0  0.51000  0.51000 GOJB C3      7
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.655900   25.426901   -0.561100     1XA   0  0.00000  0.00000 GOJB H2      8
   3     2 1    10 1    11 1    12 1     0 0     0 0    3.676600   21.895700   -0.120500     1XA   0  0.87000  0.87000 GOJB C4      9
  57     9 1     0 0     0 0     0 0     0 0     0 0    5.108400   22.965599   -0.307200     1XA   0 -0.29000 -0.29000 GOJB CL1    10
  57     9 1     0 0     0 0     0 0     0 0     0 0    3.569000   20.859100   -1.594300     1XA   0 -0.29000 -0.29000 GOJB CL2    11
  57     9 1     0 0     0 0     0 0     0 0     0 0    3.950900   20.796499    1.277100     1XA   0 -0.29000 -0.29000 GOJB CL3    12
  57     5 1     0 0     0 0     0 0     0 0     0 0   -0.217300   22.550400    2.429900     1XA   0 -0.29000 -0.29000 GOJB CL4    13
   3     5 1    15 1    16 1    17 1     0 0     0 0    0.104300   25.338900    2.539600     1XA   0  0.87000  0.87000 GOJB C5     14
  57    14 1     0 0     0 0     0 0     0 0     0 0    0.771400   25.243500    4.221200     1XA   0 -0.29000 -0.29000 GOJB CL5    15
  57    14 1     0 0     0 0     0 0     0 0     0 0   -1.683700   25.581900    2.711100     1XA   0 -0.29000 -0.29000 GOJB CL6    16
  57    14 1     0 0     0 0     0 0     0 0     0 0    0.758200   26.867599    1.810100     1XA   0 -0.29000 -0.29000 GOJB CL7    17
   3     7 1    19 1    20 1    21 1     0 0     0 0    0.799200   25.084200   -2.501600     1XA   0  0.87000  0.87000 GOJB C6     18
  57    18 1     0 0     0 0     0 0     0 0     0 0    0.010100   23.800800   -3.478500     1XA   0 -0.29000 -0.29000 GOJB CL8    19
  57    18 1     0 0     0 0     0 0     0 0     0 0    2.302100   25.589701   -3.363800     1XA   0 -0.29000 -0.29000 GOJB CL9    20
  57    18 1     0 0     0 0     0 0     0 0     0 0   -0.282100   26.521999   -2.444800     1XA   0 -0.29000 -0.29000 GOJB CL10   21
   20    [GOJKIZ,20,20,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    3.126000    0.667300   12.425700     1XA   0  0.41150  0.41150 UNCH C1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0    2.773200   -0.601200   12.784400     1XA   0 -0.62000 -0.62000 UNCH N1      2
   2     2 1     4 2    16 1     0 0     0 0     0 0    3.727300   -1.424400   13.276500     1XA   0  0.16000  0.16000 UNCH C2      3
   2     3 2     5 1    17 1     0 0     0 0     0 0    5.052700   -1.060200   13.430800     1XA   0 -0.15000 -0.15000 UNCH C3      4
   2     4 1     6 2    18 1     0 0     0 0     0 0    5.424900    0.222400   13.048800     1XA   0 -0.15000 -0.15000 UNCH C4      5
   2     1 1     5 2    13 1     0 0     0 0     0 0    4.448600    1.087500   12.533600     1XA   0  0.13300  0.13300 UNCH C5      6
  49     1 1     8 1     0 0     0 0     0 0     0 0    1.754800    1.638600   11.841100     1XA   0 -0.15650 -0.15650 UNCH S1      7
   2     7 1     9 2    12 1     0 0     0 0     0 0    1.632900    2.861800   13.074600     1XA   0  0.57100  0.57100 UNCH C6      8
  25     8 2    10 1     0 0     0 0     0 0     0 0    0.682700    3.802000   13.036400     1XA   0 -0.70680 -0.70680 UNCH N2      9
  25     9 1    11 1    19 1     0 0     0 0     0 0    0.980200    4.533000   14.120600     1XA   0  0.29960  0.29960 UNCH N3     10
   2    10 1    12 2    20 1     0 0     0 0     0 0    2.066600    4.034200   14.765100     1XA   0  0.03650  0.03650 UNCH C7     11
  25     8 1    11 2     0 0     0 0     0 0     0 0    2.504100    2.974300   14.127300     1XA   0 -0.56530 -0.56530 UNCH N4     12
  31     6 1    14 1    15 2     0 0     0 0     0 0    4.873300    2.399400   12.100600     1XA   0  0.90700  0.90700 UNCH N5     13
  18    13 1     0 0     0 0     0 0     0 0     0 0    5.591900    3.046200   12.876900     1XA   0 -0.52000 -0.52000 UNCH O1     14
  15    13 2     0 0     0 0     0 0     0 0     0 0    4.560900    2.758200   10.957800     1XA   0 -0.52000 -0.52000 UNCH O2     15
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.381600   -2.417300   13.553300     1XA   0  0.15000  0.15000 UNCH H1     16
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.777100   -1.760200   13.833800     1XA   0  0.15000  0.15000 UNCH H2     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.460500    0.539800   13.147200     1XA   0  0.15000  0.15000 UNCH H3     18
  43    10 1     0 0     0 0     0 0     0 0     0 0    0.411700    5.341200   14.348400     1XA   0  0.27000  0.27000 UNCH H4     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.481800    4.471600   15.661900     1XA   0  0.15000  0.15000 UNCH H5     20
   17    [GUANCH01,17,17,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    0.702000    5.524800   17.708099     1XA   0 -0.57000 -0.57000 GUAN O1      1
  25    12 1    10 1     7 1     0 0     0 0     0 0    2.099100    7.260300   17.205099     1XA   0 -0.49000 -0.49000 GUAN N1      2
  25     8 1     7 2     0 0     0 0     0 0     0 0    3.134900    8.711700   18.768101     1XA   0 -0.58800 -0.58800 GUAN N2      3
  31    13 1    11 2     9 1     0 0     0 0     0 0    1.175300    6.457600   20.654800     1XA   0 -0.70000 -0.70000 GUAN N3      4
  25    15 1    11 1     8 1     0 0     0 0     0 0    2.471800    8.124800   21.029800     1XA   0 -0.70000 -0.70000 GUAN N4      5
  25    17 1    16 1     7 1     0 0     0 0     0 0    3.537400    8.942100   16.513700     1XA   0 -0.85000 -0.85000 GUAN N5      6
   2     2 1     3 2     6 1     0 0     0 0     0 0    2.925600    8.314900   17.544001     1XA   0  0.56000  0.56000 GUAN C1      7
   2     3 1     5 1     9 2     0 0     0 0     0 0    2.460500    7.967000   19.666500     1XA   0  0.48800  0.48800 GUAN C2      8
   2     4 1     8 2    10 1     0 0     0 0     0 0    1.632000    6.902200   19.423901     1XA   0  0.27700  0.27700 GUAN C3      9
   2     1 2     2 1     9 1     0 0     0 0     0 0    1.396600    6.458400   18.094299     1XA   0  0.70300  0.70300 GUAN C4     10
   2     4 2     5 1    14 1     0 0     0 0     0 0    1.699200    7.213300   21.624001     1XA   0  0.65000  0.65000 GUAN C5     11
  43     2 1     0 0     0 0     0 0     0 0     0 0    2.022400    6.990500   16.233200     1XA   0  0.37000  0.37000 GUAN H3     12
  44     4 1     0 0     0 0     0 0     0 0     0 0    0.541600    5.669700   20.782200     1XA   0  0.45000  0.45000 GUAN H4     13
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.529500    7.106200   22.689199     1XA   0  0.15000  0.15000 GUAN H5     14
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.012800    8.846000   21.497601     1XA   0  0.45000  0.45000 GUAN H6     15
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.100400    8.959200   15.599400     1XA   0  0.40000  0.40000 GUAN H7     16
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.993700    9.820100   16.750601     1XA   0  0.40000  0.40000 GUAN H8     17
   30    [HYTPRD01,30,30,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    4.617200    7.215800    1.528100     1XA   0 -0.38000 -0.38000 HQOX S1      1
   2     1 2     3 1    10 1     0 0     0 0     0 0    3.689300    7.178600    0.113500     1XA   0  0.35380  0.35380 HQOX C1      2
   2     2 1     4 1     9 2     0 0     0 0     0 0    2.585500    6.184300    0.040200     1XA   0  0.08620  0.08620 HQOX C2      3
   2     3 1     5 1     6 2     0 0     0 0     0 0    2.791500    4.898900   -0.474100     1XA   0  0.08250  0.08250 HQOX C3      4
  16     4 1    16 1     0 0     0 0     0 0     0 0    4.020400    4.538700   -0.949500     1XA   0 -0.53250 -0.53250 HQOX O1      5
   2     4 2     7 1    17 1     0 0     0 0     0 0    1.735700    3.988600   -0.515900     1XA   0 -0.15000 -0.15000 HQOX C4      6
   2     6 1     8 2    18 1     0 0     0 0     0 0    0.475100    4.364900   -0.043500     1XA   0 -0.15000 -0.15000 HQOX C5      7
   2     7 2     9 1    19 1     0 0     0 0     0 0    0.266900    5.646500    0.469700     1XA   0 -0.15000 -0.15000 HQOX C6      8
   2     3 2     8 1    20 1     0 0     0 0     0 0    1.320600    6.559300    0.513500     1XA   0 -0.15000 -0.15000 HQOX C7      9
  25     2 1    11 1    15 1     0 0     0 0     0 0    3.841300    8.054500   -0.980800     1XA   0 -0.66020 -0.66020 HQOX N1     10
   3    10 1    12 1    21 1    22 1     0 0     0 0    4.944000    9.021700   -1.082900     1XA   0  0.30010  0.30010 HQOX C8     11
   3    11 1    13 1    23 1    24 1     0 0     0 0    5.952700    8.556700   -2.132600     1XA   0  0.00000  0.00000 HQOX C9     12
   3    12 1    14 1    25 1    26 1     0 0     0 0    5.270200    8.321900   -3.481800     1XA   0  0.00000  0.00000 HQOX C10    13
   3    13 1    15 1    27 1    28 1     0 0     0 0    4.057400    7.399800   -3.341400     1XA   0  0.00000  0.00000 HQOX C11    14
   3    10 1    14 1    29 1    30 1     0 0     0 0    3.111800    7.894200   -2.246700     1XA   0  0.30010  0.30010 HQOX C12    15
  42     5 1     0 0     0 0     0 0     0 0     0 0    4.030900    3.581800   -1.113400     1XA   0  0.45000  0.45000 HQOX H1     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.872300    2.987900   -0.914600     1XA   0  0.15000  0.15000 HQOX H4     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.348800    3.655300   -0.074000     1XA   0  0.15000  0.15000 HQOX H5     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.714800    5.932400    0.839800     1XA   0  0.15000  0.15000 HQOX H6     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.161800    7.555600    0.918400     1XA   0  0.15000  0.15000 HQOX H7     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.450600    9.183300   -0.129900     1XA   0  0.00000  0.00000 HQOX H81    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.508900    9.985300   -1.375300     1XA   0  0.00000  0.00000 HQOX H82    22
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.424800    7.623700   -1.800800     1XA   0  0.00000  0.00000 HQOX H91    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.746900    9.302900   -2.244100     1XA   0  0.00000  0.00000 HQOX H92    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.985400    7.891400   -4.191300     1XA   0  0.00000  0.00000 HQOX H101   25
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.946600    9.284700   -3.896200     1XA   0  0.00000  0.00000 HQOX H102   26
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.403600    6.387900   -3.099500     1XA   0  0.00000  0.00000 HQOX H111   27
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.524000    7.340900   -4.296400     1XA   0  0.00000  0.00000 HQOX H112   28
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.264000    7.212900   -2.159600     1XA   0  0.00000  0.00000 HQOX H121   29
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.701700    8.875500   -2.514700     1XA   0  0.00000  0.00000 HQOX H122   30
   12    [ISTZCN10,12,12,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    4.661100    4.295500   -2.089400     1XA   0 -0.05500 -0.05500 UNCH S1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0    6.305100    4.714400   -0.930500     1XA   0  0.00000  0.00000 UNCH S2      2
  49     2 1     4 1     0 0     0 0     0 0     0 0    7.146900    2.882900   -0.557500     1XA   0  0.00000  0.00000 UNCH S3      3
  49     3 1     5 1     0 0     0 0     0 0     0 0    5.965700    2.052400    0.897500     1XA   0  0.00000  0.00000 UNCH S4      4
  49     4 1    10 1     0 0     0 0     0 0     0 0    4.293700    1.409600   -0.108100     1XA   0 -0.05500 -0.05500 UNCH S5      5
  49     7 1    11 1     0 0     0 0     0 0     0 0    1.408400    4.472500    0.431200     1XA   0  0.18070  0.18070 UNCH S6      6
  25     6 1     9 2     0 0     0 0     0 0     0 0    2.483000    4.963100   -0.726100     1XA   0 -0.50950 -0.50950 UNCH N1      7
  24    12 3     0 0     0 0     0 0     0 0     0 0    1.215900    1.267400    2.451500     1XA   0 -0.55710 -0.55710 UNCH N2      8
   2     1 1     7 2    10 1     0 0     0 0     0 0    3.399200    4.009500   -0.890400     1XA   0  0.34380  0.34380 UNCH C1      9
   2     5 1     9 1    11 2     0 0     0 0     0 0    3.248800    2.832300   -0.080600     1XA   0  0.05500  0.05500 UNCH C2     10
   2     6 1    10 2    12 1     0 0     0 0     0 0    2.136200    2.958700    0.730500     1XA   0  0.06000  0.06000 UNCH C3     11
   1     8 3    11 1     0 0     0 0     0 0     0 0    1.629700    2.026500    1.677800     1XA   0  0.53710  0.53710 UNCH C4     12
   28    [JABGAU,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     6 1     0 0     0 0     0 0     0 0    7.467600    2.070600    1.527400     1XA   0 -0.24200 -0.24200 JABC S1      1
  49     3 2     0 0     0 0     0 0     0 0     0 0    8.576900   -0.370200    0.132600     1XA   0 -0.38000 -0.38000 JABC S2      2
   2     1 1     2 2     4 1     0 0     0 0     0 0    8.785300    0.933600    1.154800     1XA   0  0.58100  0.58100 JABC C1      3
  25     3 1     5 1     7 1     0 0     0 0     0 0    9.938000    1.378200    1.829400     1XA   0 -0.28600 -0.28600 JABC N1      4
   2     4 1     6 2    15 1     0 0     0 0     0 0    9.765400    2.569600    2.538200     1XA   0 -0.02920 -0.02920 JABC C2      5
   2     1 1     5 2    19 1     0 0     0 0     0 0    8.518700    3.057000    2.483000     1XA   0 -0.04900 -0.04900 JABC C3      6
   2     4 1     8 2    12 1     0 0     0 0     0 0   11.183600    0.703200    1.720600     1XA   0  0.11700  0.11700 JABC C4      7
   2     7 2     9 1    14 1     0 0     0 0     0 0   11.443900   -0.494500    2.423100     1XA   0 -0.14350 -0.14350 JABC C5      8
   2     8 1    10 2    13 1     0 0     0 0     0 0   12.690900   -1.136700    2.232800     1XA   0 -0.14350 -0.14350 JABC C6      9
   2     9 2    11 1    16 1     0 0     0 0     0 0   13.657300   -0.548100    1.400300     1XA   0 -0.15000 -0.15000 JABC C7     10
   2    10 1    12 2    17 1     0 0     0 0     0 0   13.398500    0.649500    0.739600     1XA   0 -0.15000 -0.15000 JABC C8     11
   2     7 1    11 2    18 1     0 0     0 0     0 0   12.165300    1.272200    0.896900     1XA   0 -0.15000 -0.15000 JABC C9     12
   3     9 1    26 1    27 1    28 1     0 0     0 0   13.027900   -2.430800    2.925600     1XA   0  0.14350  0.14350 JABC C10    13
   3     8 1    20 1    21 1    22 1     0 0     0 0   10.422300   -1.101600    3.352200     1XA   0  0.14350  0.14350 JABC C11    14
   3     5 1    23 1    24 1    25 1     0 0     0 0   10.877500    3.191000    3.319800     1XA   0  0.13820  0.13820 JABC C12    15
  41    10 1     0 0     0 0     0 0     0 0     0 0   14.624000   -1.027700    1.257800     1XA   0  0.15000  0.15000 JABC H1     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   14.153200    1.089000    0.092900     1XA   0  0.15000  0.15000 JABC H2     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   11.962000    2.194300    0.358100     1XA   0  0.15000  0.15000 JABC H3     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.174700    3.956500    2.975500     1XA   0  0.15000  0.15000 JABC H4     19
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.645700   -0.389900    3.646000     1XA   0  0.00000  0.00000 JABC H5     20
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.894700   -1.428500    4.284400     1XA   0  0.00000  0.00000 JABC H6     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.942500   -1.961000    2.874200     1XA   0  0.00000  0.00000 JABC H7     22
  41    15 1     0 0     0 0     0 0     0 0     0 0   11.303700    2.475300    4.030300     1XA   0  0.00000  0.00000 JABC H8     23
  41    15 1     0 0     0 0     0 0     0 0     0 0   10.524500    4.051800    3.898500     1XA   0  0.00000  0.00000 JABC H9     24
  41    15 1     0 0     0 0     0 0     0 0     0 0   11.671100    3.548600    2.656800     1XA   0  0.00000  0.00000 JABC H10    25
  41    13 1     0 0     0 0     0 0     0 0     0 0   12.228200   -3.164700    2.782900     1XA   0  0.00000  0.00000 JABC H11    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   13.180300   -2.257200    3.995300     1XA   0  0.00000  0.00000 JABC H12    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   13.944600   -2.874400    2.522200     1XA   0  0.00000  0.00000 JABC H13    28
   14    [JADLIJ,14,14,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    6.719500    5.726400   -0.545300     1XA   0 -0.17700 -0.17700 JADL CL1     1
  49    11 1     3 1     0 0     0 0     0 0     0 0    2.599500    2.911000    1.685800     1XA   0 -0.10150 -0.10150 JADL S1      2
  49     2 1     5 1     0 0     0 0     0 0     0 0    2.678900    0.908900    2.073200     1XA   0 -0.14100 -0.14100 JADL S2      3
  49     5 2     0 0     0 0     0 0     0 0     0 0    4.993400   -0.918100    1.533100     1XA   0 -0.38000 -0.38000 JADL S3      4
   2     3 1     4 2     6 1     0 0     0 0     0 0    4.321500    0.616500    1.479700     1XA   0  0.43480  0.43480 JADL C1      5
   2     5 1    11 2     7 1     0 0     0 0     0 0    4.986500    1.841100    0.958400     1XA   0  0.08620  0.08620 JADL C2      6
   2     6 1    12 1     8 2     0 0     0 0     0 0    6.285100    1.872100    0.434400     1XA   0 -0.15000 -0.15000 JADL C3      7
   2     7 2    13 1     9 1     0 0     0 0     0 0    6.816700    3.079300   -0.030100     1XA   0 -0.15000 -0.15000 JADL C4      8
   2     1 1     8 1    10 2     0 0     0 0     0 0    6.055300    4.247400    0.028900     1XA   0  0.17700  0.17700 JADL C5      9
   2     9 2    14 1    11 1     0 0     0 0     0 0    4.762700    4.226300    0.548500     1XA   0 -0.15000 -0.15000 JADL C6     10
   2     2 1     6 2    10 1     0 0     0 0     0 0    4.233100    3.021400    1.011700     1XA   0  0.10150  0.10150 JADL C7     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.898600    0.976200    0.377400     1XA   0  0.15000  0.15000 JADL H1     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.825700    3.101600   -0.436900     1XA   0  0.15000  0.15000 JADL H2     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.175900    5.140500    0.591000     1XA   0  0.15000  0.15000 JADL H3     14
   39    [JADXER,39,39,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    2.405800   -0.238000    2.809900     1XA   0 -0.29600 -0.29600 JADX O1      1
  18     8 1     0 0     0 0     0 0     0 0     0 0    0.036100    1.084900    1.732600     1XA   0 -0.52000 -0.52000 JADX O2      2
  15     8 2     0 0     0 0     0 0     0 0     0 0    1.627400    1.752300    0.357100     1XA   0 -0.52000 -0.52000 JADX O3      3
  16    15 1    11 1     0 0     0 0     0 0     0 0    3.572600   -2.494700    1.490300     1XA   0 -0.56000 -0.56000 JADX O4      4
  16    15 1    12 1     0 0     0 0     0 0     0 0    5.483100   -2.627300    0.143400     1XA   0 -0.56000 -0.56000 JADX O5      5
  16    18 1    13 1     0 0     0 0     0 0     0 0    6.097200    0.979900    0.646200     1XA   0 -0.56000 -0.56000 JADX O6      6
  16    18 1    14 1     0 0     0 0     0 0     0 0    6.633600    0.645800   -1.608500     1XA   0 -0.56000 -0.56000 JADX O7      7
  31     2 1     3 2     9 1     0 0     0 0     0 0    1.132600    0.966100    1.174900     1XA   0  0.87500  0.87500 JADX N1      8
   3     1 1     8 1    21 1    10 1     0 0     0 0    1.896500   -0.245400    1.463000     1XA   0  0.21300  0.21300 JADX C1      9
   3     1 1     9 1    22 1    11 1     0 0     0 0    3.369700   -0.110300    1.749900     1XA   0 -0.04700 -0.04700 JADX C2     10
   3     4 1    10 1    23 1    12 1     0 0     0 0    4.308400   -1.265400    1.612100     1XA   0  0.37500  0.37500 JADX C3     11
   3     5 1    11 1    24 1    13 1     0 0     0 0    5.143000   -1.246900    0.338500     1XA   0  0.28000  0.28000 JADX C4     12
   3     6 1    12 1    37 1    14 1     0 0     0 0    6.415900   -0.400800    0.440000     1XA   0  0.28000  0.28000 JADX C5     13
   3     7 1    13 1    38 1    25 1     0 0     0 0    7.218400   -0.407300   -0.843300     1XA   0  0.28000  0.28000 JADX C6     14
   3     4 1     5 1    17 1    16 1     0 0     0 0    4.403200   -3.369400    0.719400     1XA   0  0.56000  0.56000 JADX C7     15
   3    15 1    39 1    27 1    26 1     0 0     0 0    4.982500   -4.444200    1.629400     1XA   0  0.00000  0.00000 JADX C8     16
   3    15 1    30 1    29 1    28 1     0 0     0 0    3.562200   -3.979200   -0.394400     1XA   0  0.00000  0.00000 JADX C9     17
   3     6 1     7 1    20 1    19 1     0 0     0 0    6.225600    1.615800   -0.637300     1XA   0  0.56000  0.56000 JADX C10    18
   3    18 1    33 1    32 1    31 1     0 0     0 0    4.879900    2.192300   -1.054500     1XA   0  0.00000  0.00000 JADX C11    19
   3    18 1    36 1    35 1    34 1     0 0     0 0    7.279600    2.713800   -0.532000     1XA   0  0.00000  0.00000 JADX C12    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.460700   -1.151600    1.075700     1XA   0  0.10000  0.10000 JADX H1     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.854500    0.852400    1.666400     1XA   0  0.10000  0.10000 JADX H2     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.941200   -1.349100    2.504000     1XA   0  0.00000  0.00000 JADX H3     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.526700   -0.930600   -0.512900     1XA   0  0.00000  0.00000 JADX H4     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    8.266400   -0.147300   -0.656100     1XA   0  0.00000  0.00000 JADX H7     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.587900   -3.990400    2.422500     1XA   0  0.00000  0.00000 JADX H8     26
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.190500   -5.021600    2.117600     1XA   0  0.00000  0.00000 JADX H9     27
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.162800   -4.635700   -1.032600     1XA   0  0.00000  0.00000 JADX H11    28
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.148000   -3.193500   -1.036800     1XA   0  0.00000  0.00000 JADX H12    29
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.715900   -4.544400    0.009800     1XA   0  0.00000  0.00000 JADX H13    30
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.133300    1.396900   -1.151600     1XA   0  0.00000  0.00000 JADX H14    31
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.503000    2.902300   -0.311100     1XA   0  0.00000  0.00000 JADX H15    32
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.945000    2.689800   -2.027900     1XA   0  0.00000  0.00000 JADX H16    33
  41    20 1     0 0     0 0     0 0     0 0     0 0    7.443100    3.200800   -1.499000     1XA   0  0.00000  0.00000 JADX H17    34
  41    20 1     0 0     0 0     0 0     0 0     0 0    6.992700    3.468700    0.207700     1XA   0  0.00000  0.00000 JADX H18    35
  41    20 1     0 0     0 0     0 0     0 0     0 0    8.242400    2.300700   -0.210800     1XA   0  0.00000  0.00000 JADX H19    36
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.032900   -0.765400    1.269100     1XA   0  0.00000  0.00000 JADX H5     37
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.187800   -1.347900   -1.399200     1XA   0  0.00000  0.00000 JADX H6     38
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.636100   -5.125600    1.074800     1XA   0  0.00000  0.00000 JADX H10    39
   26    [JAHKOS,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     5 1     8 1     0 0     0 0    9.018500    0.447900    0.728300     1XA   0  1.17180  1.17180 JAGT S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    7.651300    0.582400    1.195100     1XA   0 -0.65000 -0.65000 JAGT O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    9.423000    1.039100   -0.533100     1XA   0 -0.65000 -0.65000 JAGT O2      3
  16     5 1     6 1     0 0     0 0     0 0     0 0   10.786000   -1.555700    0.583800     1XA   0 -0.29600 -0.29600 JAGT O3      4
   3     1 1     4 1     6 1     7 1     0 0     0 0    9.378400   -1.314200    0.672400     1XA   0  0.07600  0.07600 JAGT C1      5
   3     4 1     5 1     9 1    15 1     0 0     0 0   10.003200   -1.820100   -0.604500     1XA   0  0.08000  0.08000 JAGT C2      6
   3     5 1    16 1    17 1    18 1     0 0     0 0    8.663000   -2.133500    1.675700     1XA   0  0.09500  0.09500 JAGT C3      7
   3     1 1    19 1    20 1    21 1     0 0     0 0   10.086800    1.080200    1.993400     1XA   0  0.10520  0.10520 JAGT C4      8
   2     6 1    10 2    14 1     0 0     0 0     0 0    9.822500   -3.255400   -1.027800     1XA   0 -0.03200 -0.03200 JAGT C5      9
   2     9 2    11 1    22 1     0 0     0 0     0 0   10.860800   -4.194800   -0.914200     1XA   0 -0.15000 -0.15000 JAGT C6     10
   2    10 1    12 2    23 1     0 0     0 0     0 0   10.687700   -5.522700   -1.312600     1XA   0 -0.15000 -0.15000 JAGT C7     11
   2    11 2    13 1    24 1     0 0     0 0     0 0    9.468200   -5.937500   -1.839900     1XA   0 -0.15000 -0.15000 JAGT C8     12
   2    12 1    14 2    25 1     0 0     0 0     0 0    8.425500   -5.025000   -1.970600     1XA   0 -0.15000 -0.15000 JAGT C9     13
   2     9 1    13 2    26 1     0 0     0 0     0 0    8.604100   -3.698300   -1.570500     1XA   0 -0.15000 -0.15000 JAGT C10    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   10.144300   -1.121500   -1.424600     1XA   0  0.10000  0.10000 JAGT H1     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.600300   -2.208400    1.424000     1XA   0  0.00000  0.00000 JAGT H2     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.747800   -1.698000    2.676500     1XA   0  0.00000  0.00000 JAGT H3     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    9.061700   -3.151700    1.734500     1XA   0  0.00000  0.00000 JAGT H4     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   11.125100    0.927800    1.694200     1XA   0  0.00000  0.00000 JAGT H5     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.873300    0.564600    2.931000     1XA   0  0.00000  0.00000 JAGT H6     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.886800    2.148200    2.103400     1XA   0  0.00000  0.00000 JAGT H7     21
  41    10 1     0 0     0 0     0 0     0 0     0 0   11.821400   -3.885900   -0.505900     1XA   0  0.15000  0.15000 JAGT H8     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.506700   -6.230200   -1.212200     1XA   0  0.15000  0.15000 JAGT H9     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.332100   -6.969600   -2.152000     1XA   0  0.15000  0.15000 JAGT H10    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.473000   -5.343100   -2.386900     1XA   0  0.15000  0.15000 JAGT H11    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.778500   -2.998200   -1.686400     1XA   0  0.15000  0.15000 JAGT H12    26
   27    [JAHTOB,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    6.503400   15.591400   -3.008700     1XA   0  0.03670  0.03670 UNCH C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0    5.848500   16.275101   -2.110900     1XA   0 -0.06840 -0.06840 UNCH C2      2
   3     1 1     2 1     4 1     5 1     0 0     0 0    7.319300   16.421301   -2.180700     1XA   0 -0.11000 -0.11000 UNCH C3      3
   3     3 1    15 1    16 1    17 1     0 0     0 0    7.880100   17.685801   -2.763600     1XA   0  0.09500  0.09500 UNCH C4      4
   3     3 1    18 1    19 1    20 1     0 0     0 0    8.148700   15.772700   -1.110700     1XA   0  0.09500  0.09500 UNCH C5      5
   3    13 1    21 1    22 1    23 1     0 0     0 0    5.262300   14.244900   -4.365600     1XA   0  0.28000  0.28000 UNCH C6      6
   2     2 1     8 2    12 1     0 0     0 0     0 0    4.694300   16.720100   -1.408300     1XA   0  0.02840  0.02840 UNCH C7      7
   2     7 2     9 1    24 1     0 0     0 0     0 0    4.825700   17.642200   -0.362300     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     8 1    10 2    25 1     0 0     0 0     0 0    3.701500   18.089500    0.338200     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     9 2    11 1    14 1     0 0     0 0     0 0    2.438900   17.614500   -0.006500     1XA   0  0.17700  0.17700 UNCH C10    10
   2    10 1    12 2    26 1     0 0     0 0     0 0    2.292500   16.697399   -1.044300     1XA   0 -0.15000 -0.15000 UNCH C11    11
   2     7 1    11 2    27 1     0 0     0 0     0 0    3.419300   16.252100   -1.742900     1XA   0 -0.15000 -0.15000 UNCH C12    12
  16     1 1     6 1     0 0     0 0     0 0     0 0    6.544600   14.737700   -4.003500     1XA   0 -0.35670 -0.35670 UNCH O1     13
  57    10 1     0 0     0 0     0 0     0 0     0 0    1.053600   18.162800    0.853200     1XA   0 -0.17700 -0.17700 UNCH CL1    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.014000   18.439301   -1.979600     1XA   0  0.00000  0.00000 UNCH H1     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.234000   18.121000   -3.535400     1XA   0  0.00000  0.00000 UNCH H2     16
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.858100   17.493799   -3.218500     1XA   0  0.00000  0.00000 UNCH H3     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.136700   15.508500   -1.503300     1XA   0  0.00000  0.00000 UNCH H4     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    8.291600   16.461100   -0.270600     1XA   0  0.00000  0.00000 UNCH H5     19
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.692200   14.857200   -0.715700     1XA   0  0.00000  0.00000 UNCH H6     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.610300   15.057700   -4.704100     1XA   0  0.00000  0.00000 UNCH H7     21
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.389800   13.544800   -5.196700     1XA   0  0.00000  0.00000 UNCH H8     22
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.800500   13.702400   -3.533200     1XA   0  0.00000  0.00000 UNCH H9     23
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.806400   18.021601   -0.082500     1XA   0  0.15000  0.15000 UNCH H10    24
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.819900   18.805099    1.147200     1XA   0  0.15000  0.15000 UNCH H11    25
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.308300   16.325001   -1.315400     1XA   0  0.15000  0.15000 UNCH H12    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.286400   15.536500   -2.549500     1XA   0  0.15000  0.15000 UNCH H13    27
   24    [JAHYEW,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     8 1     0 0     0 0     0 0     0 0     0 0    2.309700    7.680500    3.182500     1XA   0 -0.29000 -0.29000 JAHT CL1     1
  57    12 1     0 0     0 0     0 0     0 0     0 0    2.793900   11.040900    3.126700     1XA   0 -0.29000 -0.29000 JAHT CL2     2
  57    12 1     0 0     0 0     0 0     0 0     0 0    5.172500    9.493700    3.397700     1XA   0 -0.29000 -0.29000 JAHT CL3     3
  26     5 1    11 1    12 1     0 0     0 0     0 0    4.401400   10.522800    1.050100     1XA   0 -0.81000 -0.81000 JAHT N1      4
   3     4 1     6 1    13 1    14 1     0 0     0 0    3.344800   10.978500    0.125100     1XA   0  0.27000  0.27000 JAHT C1      5
   3     5 1     7 1    15 1    16 1     0 0     0 0    2.302700    9.930000   -0.281300     1XA   0  0.00000  0.00000 JAHT C2      6
   3     6 1     8 1    17 1    18 1     0 0     0 0    1.889600    8.983300    0.848100     1XA   0  0.00000  0.00000 JAHT C3      7
   3     1 1     7 1     9 1    12 1     0 0     0 0    3.050400    8.575400    1.790000     1XA   0  0.29000  0.29000 JAHT C4      8
   3     8 1    10 1    19 1    20 1     0 0     0 0    4.025200    7.594200    1.091400     1XA   0  0.00000  0.00000 JAHT C5      9
   3     9 1    11 1    21 1    22 1     0 0     0 0    4.899700    8.240700    0.014600     1XA   0  0.00000  0.00000 JAHT C6     10
   3     4 1    10 1    23 1    24 1     0 0     0 0    5.375900    9.657400    0.356500     1XA   0  0.27000  0.27000 JAHT C7     11
   3     2 1     3 1     4 1     8 1     0 0     0 0    3.827000    9.847900    2.239200     1XA   0  0.85000  0.85000 JAHT C8     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.822300   11.834200    0.569400     1XA   0  0.00000  0.00000 JAHT H1     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.800400   11.399000   -0.781100     1XA   0  0.00000  0.00000 JAHT H2     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.409100   10.443000   -0.658900     1XA   0  0.00000  0.00000 JAHT H3     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.668400    9.349500   -1.132700     1XA   0  0.00000  0.00000 JAHT H4     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.100100    9.481600    1.426500     1XA   0  0.00000  0.00000 JAHT H5     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.416200    8.093800    0.412600     1XA   0  0.00000  0.00000 JAHT H6     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.694900    7.143400    1.836000     1XA   0  0.00000  0.00000 JAHT H7     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.474400    6.755000    0.647100     1XA   0  0.00000  0.00000 JAHT H8     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.775300    7.602900   -0.161400     1XA   0  0.00000  0.00000 JAHT H9     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.365400    8.245700   -0.939400     1XA   0  0.00000  0.00000 JAHT H10    22
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.285800    9.581400    0.964000     1XA   0  0.00000  0.00000 JAHT H11    23
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.721700   10.149300   -0.562200     1XA   0  0.00000  0.00000 JAHT H12    24
   24    [JAKGUX,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     9 1    11 1     0 0     0 0     0 0    4.297100    1.764400    7.717600     1XA   0 -0.34880 -0.34880 UNCH P1      1
  53     4 1    10 1    12 1     0 0     0 0     0 0    1.084900    1.389600    8.165800     1XA   0 -0.34880 -0.34880 UNCH P2      2
   2     1 1     4 2     8 1     0 0     0 0     0 0    3.459700    2.555700    9.138500     1XA   0  0.01500  0.01500 UNCH C1      3
   2     2 1     3 2     5 1     0 0     0 0     0 0    2.061600    2.450500    9.291500     1XA   0  0.01500  0.01500 UNCH C2      4
   2     4 1     6 2    13 1     0 0     0 0     0 0    1.429200    3.113000   10.349800     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     5 2     7 1    14 1     0 0     0 0     0 0    2.176700    3.876100   11.248200     1XA   0 -0.15000 -0.15000 UNCH C4      6
   2     6 1     8 2    15 1     0 0     0 0     0 0    3.558700    3.978500   11.098200     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     3 1     7 2    16 1     0 0     0 0     0 0    4.199500    3.322700   10.045800     1XA   0 -0.15000 -0.15000 UNCH C6      8
   3     1 1    10 1    17 1    18 1     0 0     0 0    3.609300    0.046700    7.809500     1XA   0  0.16690  0.16690 UNCH C7      9
   3     2 1     9 1    19 1    20 1     0 0     0 0    2.172500   -0.111900    8.308600     1XA   0  0.16690  0.16690 UNCH C8     10
   3     1 1    12 1    21 1    22 1     0 0     0 0    3.146000    2.421000    6.413100     1XA   0  0.16690  0.16690 UNCH C9     11
   3     2 1    11 1    23 1    24 1     0 0     0 0    1.687500    1.972700    6.513800     1XA   0  0.16690  0.16690 UNCH C10    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.353400    3.033800   10.488100     1XA   0  0.15000  0.15000 UNCH H1     13
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.679700    4.387400   12.068500     1XA   0  0.15000  0.15000 UNCH H2     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.138900    4.573400   11.798800     1XA   0  0.15000  0.15000 UNCH H3     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.276800    3.422800    9.936000     1XA   0  0.15000  0.15000 UNCH H4     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.269400   -0.559600    8.441300     1XA   0  0.00000  0.00000 UNCH H5     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.688500   -0.385000    6.803700     1XA   0  0.00000  0.00000 UNCH H6     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.697600   -0.941300    7.771300     1XA   0  0.00000  0.00000 UNCH H7     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.185200   -0.410500    9.364600     1XA   0  0.00000  0.00000 UNCH H8     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.537600    2.142800    5.427600     1XA   0  0.00000  0.00000 UNCH H9     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.193300    3.516700    6.453200     1XA   0  0.00000  0.00000 UNCH H10    22
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.043600    2.794400    6.178300     1XA   0  0.00000  0.00000 UNCH H11    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.514300    1.155300    5.802300     1XA   0  0.00000  0.00000 UNCH H12    24
   21    [JAKJOU,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     7 1     6 1     2 2     0 0     0 0     0 0    5.408200    2.669200    6.166700     1XA   0  0.10000  0.10000 JAKJ C1      1
   2     1 2     9 1     3 1     0 0     0 0     0 0    5.149900    1.420300    5.531300     1XA   0  0.30200  0.30200 JAKJ C2      2
   2     2 1    19 1     4 2     0 0     0 0     0 0    3.916200    0.771800    5.719300     1XA   0 -0.15000 -0.15000 JAKJ C3      3
   2     3 2    11 1     5 1     0 0     0 0     0 0    2.920100    1.329000    6.528500     1XA   0 -0.14350 -0.14350 JAKJ C4      4
   2     4 1    20 1     6 2     0 0     0 0     0 0    3.153500    2.572100    7.117700     1XA   0 -0.15000 -0.15000 JAKJ C5      5
   2     1 1     5 2    21 1     0 0     0 0     0 0    4.373200    3.234000    6.931400     1XA   0 -0.15000 -0.15000 JAKJ C6      6
  25     1 1    18 1     8 1     0 0     0 0     0 0    6.605600    3.382200    5.915000     1XA   0 -0.86910 -0.86910 JAKJ N1      7
   3     7 1    14 1    13 1    12 1     0 0     0 0    7.097800    4.298400    6.929300     1XA   0  0.36910  0.36910 JAKJ C7      8
  25     2 1    10 2     0 0     0 0     0 0     0 0    6.066900    0.804900    4.695400     1XA   0 -0.14020 -0.14020 JAKJ N2      9
  15     9 2     0 0     0 0     0 0     0 0     0 0    7.124800    0.528600    5.275800     1XA   0 -0.16180 -0.16180 JAKJ O1     10
   3     4 1    17 1    16 1    15 1     0 0     0 0    1.599200    0.639200    6.695800     1XA   0  0.14350  0.14350 JAKJ C8     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.102300    4.633200    6.650800     1XA   0  0.00000  0.00000 JAKJ H1     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.167000    3.813100    7.908500     1XA   0  0.00000  0.00000 JAKJ H2     13
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.470100    5.191900    7.001600     1XA   0  0.00000  0.00000 JAKJ H3     14
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.719400   -0.448500    6.656700     1XA   0  0.00000  0.00000 JAKJ H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.152100    0.881500    7.665700     1XA   0  0.00000  0.00000 JAKJ H5     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.912000    0.948600    5.902300     1XA   0  0.00000  0.00000 JAKJ H6     17
  43     7 1     0 0     0 0     0 0     0 0     0 0    7.333500    2.737100    5.598900     1XA   0  0.40000  0.40000 JAKJ H7     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.735900   -0.181000    5.224500     1XA   0  0.15000  0.15000 JAKJ H8     19
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.381700    3.048100    7.719800     1XA   0  0.15000  0.15000 JAKJ H9     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.489000    4.213500    7.386000     1XA   0  0.15000  0.15000 JAKJ H10    21
   28    [JALSOE,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1     3 2     2 2     0 0     0 0     0 0    4.446200    3.196400   11.596600     1XA   0  0.21230  0.21230 JALS S1      1
  49     1 2     0 0     0 0     0 0     0 0     0 0    3.157700    2.039900   10.511500     1XA   0 -0.70000 -0.70000 JALS S2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.358900    4.677200   11.311200     1XA   0 -0.60000 -0.60000 JALS O1      3
   3     1 1    10 1     9 1     5 1     0 0     0 0    3.792100    3.094400   13.334100     1XA   0  0.08770  0.08770 JALS C1      4
   3     4 1    15 1    14 1     6 1     0 0     0 0    4.748600    3.941200   14.214300     1XA   0  0.00000  0.00000 JALS C2      5
   3     5 1    16 1    12 1     7 1     0 0     0 0    4.294800    3.895300   15.684700     1XA   0  0.00000  0.00000 JALS C3      6
   3     6 1    18 1    17 1     8 1     0 0     0 0    4.313000    2.438400   16.172899     1XA   0  0.00000  0.00000 JALS C4      7
   3     7 1    19 1    13 1     9 1     0 0     0 0    3.371400    1.584500   15.309200     1XA   0  0.00000  0.00000 JALS C5      8
   3     4 1     8 1    21 1    20 1     0 0     0 0    3.837600    1.638100   13.840900     1XA   0  0.00000  0.00000 JALS C6      9
   3     4 1    23 1    22 1    11 1     0 0     0 0    2.367800    3.667200   13.451100     1XA   0  0.00000  0.00000 JALS C7     10
   3    10 1    24 1    13 1    12 1     0 0     0 0    1.909600    3.608500   14.922600     1XA   0  0.00000  0.00000 JALS C8     11
   3     6 1    11 1    26 1    25 1     0 0     0 0    2.863900    4.449000   15.787300     1XA   0  0.00000  0.00000 JALS C9     12
   3     8 1    11 1    28 1    27 1     0 0     0 0    1.942000    2.147700   15.407600     1XA   0  0.00000  0.00000 JALS C10    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.780000    3.570400   14.140100     1XA   0  0.00000  0.00000 JALS H4     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.769800    4.988300   13.884400     1XA   0  0.00000  0.00000 JALS H5     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.970600    4.499900   16.299801     1XA   0  0.00000  0.00000 JALS H7     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.003700    2.391200   17.224199     1XA   0  0.00000  0.00000 JALS H8     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.333200    2.038700   16.122801     1XA   0  0.00000  0.00000 JALS H9     18
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.385300    0.547400   15.662800     1XA   0  0.00000  0.00000 JALS H10    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.852200    1.225700   13.761300     1XA   0  0.00000  0.00000 JALS H11    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.186500    0.981400   13.253100     1XA   0  0.00000  0.00000 JALS H12    21
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.327000    4.706000   13.099300     1XA   0  0.00000  0.00000 JALS H13    22
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.651500    3.103100   12.843200     1XA   0  0.00000  0.00000 JALS H14    23
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.890900    4.003400   15.006700     1XA   0  0.00000  0.00000 JALS H15    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.842500    5.495700   15.459700     1XA   0  0.00000  0.00000 JALS H16    25
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.531600    4.435700   16.832600     1XA   0  0.00000  0.00000 JALS H17    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.589800    2.091500   16.445000     1XA   0  0.00000  0.00000 JALS H18    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.257000    1.538200   14.805600     1XA   0  0.00000  0.00000 JALS H19    28
   52    [JAMREU,52,52,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31    31 1    30 1     3 2     0 0     0 0     0 0   12.788700   13.750900    2.416900     1XA   0 -0.96670 -0.96670 JAMR N1      1
  25    33 1    32 1     3 1     0 0     0 0     0 0   10.929400   13.401700    1.120900     1XA   0 -0.96670 -0.96670 JAMR N2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0   11.576800   14.154200    2.015500     1XA   0  1.20000  1.20000 JAMR C1      3
  25     3 1    34 1     5 1     0 0     0 0     0 0   11.092700   15.315900    2.489600     1XA   0 -0.82770 -0.82770 JAMR N3      4
   2     4 1    10 1     6 2     0 0     0 0     0 0    9.734300   15.735600    2.473300     1XA   0  0.31100  0.31100 JAMR C2      5
   2     5 2    35 1     7 1     0 0     0 0     0 0    9.486500   17.107100    2.559600     1XA   0 -0.15000 -0.15000 JAMR C3      6
   2     6 1    36 1     8 2     0 0     0 0     0 0    8.173900   17.592199    2.571800     1XA   0 -0.15000 -0.15000 JAMR C4      7
   2     7 2    11 1     9 1     0 0     0 0     0 0    7.088300   16.708401    2.520100     1XA   0  0.08620  0.08620 JAMR C5      8
   2     8 1    37 1    10 2     0 0     0 0     0 0    7.338900   15.330800    2.466300     1XA   0 -0.15000 -0.15000 JAMR C6      9
   2     5 1     9 2    38 1     0 0     0 0     0 0    8.655700   14.848700    2.451200     1XA   0 -0.15000 -0.15000 JAMR C7     10
   2     8 1    13 1    12 2     0 0     0 0     0 0    5.712800   17.284401    2.538900     1XA   0  0.63380  0.63380 JAMR C8     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    5.505900   18.486799    2.572600     1XA   0 -0.57000 -0.57000 JAMR O1     12
  16    11 1    14 1     0 0     0 0     0 0     0 0    4.785600   16.262100    2.513800     1XA   0 -0.23250 -0.23250 JAMR O2     13
   2    13 1    19 1    15 2     0 0     0 0     0 0    3.439500   16.650000    2.518600     1XA   0  0.08250  0.08250 JAMR C9     14
   2    14 2    39 1    16 1     0 0     0 0     0 0    2.636900   16.156000    3.543500     1XA   0 -0.15000 -0.15000 JAMR C10    15
   2    15 1    40 1    17 2     0 0     0 0     0 0    1.276500   16.462601    3.555000     1XA   0 -0.15000 -0.15000 JAMR C11    16
   2    16 2    20 1    18 1     0 0     0 0     0 0    0.715900   17.251301    2.536800     1XA   0 -0.14350 -0.14350 JAMR C12    17
   2    17 1    41 1    19 2     0 0     0 0     0 0    1.538100   17.721800    1.502100     1XA   0 -0.15000 -0.15000 JAMR C13    18
   2    14 1    18 2    42 1     0 0     0 0     0 0    2.899900   17.415899    1.487000     1XA   0 -0.15000 -0.15000 JAMR C14    19
   3    17 1    44 1    43 1    21 1     0 0     0 0   -0.759600   17.576200    2.559500     1XA   0  0.20450  0.20450 JAMR C15    20
   2    20 1    23 1    22 2     0 0     0 0     0 0   -1.646400   16.383499    2.275500     1XA   0  0.65900  0.65900 JAMR C16    21
  15    21 2     0 0     0 0     0 0     0 0     0 0   -1.344300   15.405700    1.603800     1XA   0 -0.57000 -0.57000 JAMR O3     22
  16    21 1    24 1     0 0     0 0     0 0     0 0   -2.868700   16.577801    2.853400     1XA   0 -0.43000 -0.43000 JAMR O4     23
   3    23 1    46 1    45 1    25 1     0 0     0 0   -3.710400   15.423000    2.826500     1XA   0  0.34100  0.34100 JAMR C17    24
   2    24 1    27 1    26 2     0 0     0 0     0 0   -3.261300   14.348100    3.830800     1XA   0  0.56900  0.56900 JAMR C18    25
  15    25 2     0 0     0 0     0 0     0 0     0 0   -2.335500   14.568400    4.617300     1XA   0 -0.57000 -0.57000 JAMR O5     26
  25    25 1    29 1    28 1     0 0     0 0     0 0   -3.959700   13.140500    3.825600     1XA   0 -0.66020 -0.66020 JAMR N4     27
   3    27 1    49 1    48 1    47 1     0 0     0 0   -4.916000   12.766200    2.795400     1XA   0  0.30010  0.30010 JAMR C19    28
   3    27 1    52 1    51 1    50 1     0 0     0 0   -3.465100   12.058900    4.661800     1XA   0  0.30010  0.30010 JAMR C20    29
  44     1 1     0 0     0 0     0 0     0 0     0 0   13.307600   14.257900    3.123100     1XA   0  0.45000  0.45000 JAMR H1     30
  44     1 1     0 0     0 0     0 0     0 0     0 0   13.206200   12.897800    2.067600     1XA   0  0.45000  0.45000 JAMR H2     31
  43     2 1     0 0     0 0     0 0     0 0     0 0   11.305200   12.523600    0.788600     1XA   0  0.45000  0.45000 JAMR H3     32
  43     2 1     0 0     0 0     0 0     0 0     0 0   10.100900   13.752200    0.656000     1XA   0  0.45000  0.45000 JAMR H4     33
  43     4 1     0 0     0 0     0 0     0 0     0 0   11.769200   15.975400    2.857800     1XA   0  0.45000  0.45000 JAMR H5     34
  41     6 1     0 0     0 0     0 0     0 0     0 0   10.303400   17.823500    2.602100     1XA   0  0.15000  0.15000 JAMR H6     35
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.000500   18.667700    2.626500     1XA   0  0.15000  0.15000 JAMR H7     36
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.518300   14.614500    2.454400     1XA   0  0.15000  0.15000 JAMR H8     37
  41    10 1     0 0     0 0     0 0     0 0     0 0    8.798500   13.772300    2.476100     1XA   0  0.15000  0.15000 JAMR H9     38
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.057400   15.534800    4.327800     1XA   0  0.15000  0.15000 JAMR H10    39
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.649200   16.073000    4.356200     1XA   0  0.15000  0.15000 JAMR H11    40
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.122500   18.325399    0.698200     1XA   0  0.15000  0.15000 JAMR H12    41
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.524300   17.779600    0.677000     1XA   0  0.15000  0.15000 JAMR H13    42
  41    20 1     0 0     0 0     0 0     0 0     0 0   -0.997900   18.353600    1.824700     1XA   0  0.00000  0.00000 JAMR H14    43
  41    20 1     0 0     0 0     0 0     0 0     0 0   -1.000600   17.978399    3.551400     1XA   0  0.00000  0.00000 JAMR H15    44
  41    24 1     0 0     0 0     0 0     0 0     0 0   -3.759000   15.016800    1.810500     1XA   0  0.00000  0.00000 JAMR H16    45
  41    24 1     0 0     0 0     0 0     0 0     0 0   -4.713100   15.755100    3.114600     1XA   0  0.00000  0.00000 JAMR H17    46
  41    28 1     0 0     0 0     0 0     0 0     0 0   -5.460700   13.633900    2.418600     1XA   0  0.00000  0.00000 JAMR H18    47
  41    28 1     0 0     0 0     0 0     0 0     0 0   -5.641700   12.060400    3.210000     1XA   0  0.00000  0.00000 JAMR H19    48
  41    28 1     0 0     0 0     0 0     0 0     0 0   -4.372900   12.295500    1.970700     1XA   0  0.00000  0.00000 JAMR H20    49
  41    29 1     0 0     0 0     0 0     0 0     0 0   -4.313900   11.504700    5.072800     1XA   0  0.00000  0.00000 JAMR H21    50
  41    29 1     0 0     0 0     0 0     0 0     0 0   -2.857600   12.430300    5.491300     1XA   0  0.00000  0.00000 JAMR H22    51
  41    29 1     0 0     0 0     0 0     0 0     0 0   -2.854200   11.392600    4.045400     1XA   0  0.00000  0.00000 JAMR H23    52
   53    [JANDOR,53,53,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     5 1    11 1    34 1     0 0     0 0   -1.334900   11.667800    3.553500     1XA   0  0.41820  0.41820 JAND C1      1
   2     1 1     3 2    13 1     0 0     0 0     0 0   -0.508600   11.168100    2.394900     1XA   0 -0.03720 -0.03720 JAND C2      2
   2     2 2     4 1    20 1     0 0     0 0     0 0    0.756900   11.613300    2.475700     1XA   0  0.12340  0.12340 JAND C3      3
  25     3 1     5 1     7 1     0 0     0 0     0 0    0.973600   12.387900    3.604500     1XA   0 -0.39400 -0.39400 JAND N1      4
   3     1 1     4 1     6 1    35 1     0 0     0 0   -0.308700   12.473300    4.363200     1XA   0  0.22500  0.22500 JAND C4      5
   3     5 1     7 1     8 1    36 1     0 0     0 0   -0.171300   14.023800    4.270400     1XA   0  0.05300  0.05300 JAND C5      6
   2     4 1     6 1    33 2     0 0     0 0     0 0    1.115200   13.746700    3.487200     1XA   0  0.57700  0.57700 JAND C6      7
   3     6 1     9 1    10 1    37 1     0 0     0 0   -0.011300   14.829500    5.548600     1XA   0  0.28000  0.28000 JAND C7      8
   3     8 1    38 1    39 1    40 1     0 0     0 0   -1.362300   15.012400    6.225600     1XA   0  0.00000  0.00000 JAND C8      9
  16     8 1    50 1     0 0     0 0     0 0     0 0    0.859200   14.154800    6.452600     1XA   0 -0.68000 -0.68000 JAND O1     10
  16     1 1    12 1     0 0     0 0     0 0     0 0   -2.373800   12.540200    3.113300     1XA   0 -0.56000 -0.56000 JAND O2     11
   3    11 1    51 1    52 1    53 1     0 0     0 0   -3.670400   11.989500    3.304100     1XA   0  0.28000  0.28000 JAND C9     12
  49     2 1    14 1     0 0     0 0     0 0     0 0   -1.180200   10.129100    1.194700     1XA   0 -0.20250 -0.20250 JAND S1     13
   2    13 1    15 2    19 1     0 0     0 0     0 0   -1.372300    8.628900    2.133900     1XA   0  0.72150  0.72150 JAND C10    14
  25    14 2    16 1     0 0     0 0     0 0     0 0   -2.257700    7.734500    1.662600     1XA   0 -0.62000 -0.62000 JAND N2     15
   2    15 1    17 2    41 1     0 0     0 0     0 0   -2.389500    6.592200    2.361000     1XA   0  0.16000  0.16000 JAND C11    16
   2    16 2    18 1    42 1     0 0     0 0     0 0   -1.683200    6.318200    3.506800     1XA   0 -0.15000 -0.15000 JAND C12    17
   2    17 1    19 2    43 1     0 0     0 0     0 0   -0.813700    7.300700    3.913700     1XA   0  0.16000  0.16000 JAND C13    18
  25    14 1    18 2     0 0     0 0     0 0     0 0   -0.644000    8.463000    3.256200     1XA   0 -0.62000 -0.62000 JAND N3     19
   2     3 1    21 2    22 1     0 0     0 0     0 0    1.866700   11.341100    1.513600     1XA   0  0.70560  0.70560 JAND C14    20
  15    20 2     0 0     0 0     0 0     0 0     0 0    1.729300   10.884400    0.389100     1XA   0 -0.57000 -0.57000 JAND O3     21
  16    20 1    23 1     0 0     0 0     0 0     0 0    3.057200   11.645400    2.094200     1XA   0 -0.43000 -0.43000 JAND O4     22
   3    22 1    24 1    44 1    45 1     0 0     0 0    4.207800   11.456200    1.264800     1XA   0  0.42350  0.42350 JAND C15    23
   2    23 1    25 2    29 1     0 0     0 0     0 0    4.451200   12.662400    0.389300     1XA   0 -0.14350 -0.14350 JAND C16    24
   2    24 2    26 1    46 1     0 0     0 0     0 0    4.507400   12.529600   -1.005900     1XA   0 -0.15000 -0.15000 JAND C17    25
   2    25 1    27 2    47 1     0 0     0 0     0 0    4.728300   13.645500   -1.817300     1XA   0 -0.15000 -0.15000 JAND C18    26
   2    26 2    28 1    30 1     0 0     0 0     0 0    4.892500   14.905500   -1.228200     1XA   0  0.13300  0.13300 JAND C19    27
   2    27 1    29 2    48 1     0 0     0 0     0 0    4.836600   15.054100    0.162100     1XA   0 -0.15000 -0.15000 JAND C20    28
   2    24 1    28 2    49 1     0 0     0 0     0 0    4.617500   13.931800    0.963800     1XA   0 -0.15000 -0.15000 JAND C21    29
  31    27 1    31 1    32 2     0 0     0 0     0 0    5.122600   16.080601   -2.076800     1XA   0  0.90700  0.90700 JAND N4     30
  18    30 1     0 0     0 0     0 0     0 0     0 0    5.139600   15.912100   -3.305100     1XA   0 -0.52000 -0.52000 JAND O5     31
  15    30 2     0 0     0 0     0 0     0 0     0 0    5.295200   17.174000   -1.518200     1XA   0 -0.52000 -0.52000 JAND O6     32
  15     7 2     0 0     0 0     0 0     0 0     0 0    1.911300   14.429800    2.882700     1XA   0 -0.57000 -0.57000 JAND O7     33
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.720300   10.842500    4.165000     1XA   0  0.00000  0.00000 JAND H1     34
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.184300   12.063300    5.374200     1XA   0  0.00000  0.00000 JAND H2     35
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.908800   14.502500    3.610700     1XA   0  0.00000  0.00000 JAND H3     36
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.422500   15.809700    5.320600     1XA   0  0.00000  0.00000 JAND H4     37
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.253500   15.585400    7.152600     1XA   0  0.00000  0.00000 JAND H5     38
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.799000   14.045500    6.500000     1XA   0  0.00000  0.00000 JAND H6     39
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.068300   15.533600    5.571700     1XA   0  0.00000  0.00000 JAND H7     40
  41    16 1     0 0     0 0     0 0     0 0     0 0   -3.102400    5.880200    1.954600     1XA   0  0.15000  0.15000 JAND H8     41
  41    17 1     0 0     0 0     0 0     0 0     0 0   -1.802000    5.390700    4.049200     1XA   0  0.15000  0.15000 JAND H9     42
  41    18 1     0 0     0 0     0 0     0 0     0 0   -0.206800    7.178600    4.806600     1XA   0  0.15000  0.15000 JAND H10    43
  41    23 1     0 0     0 0     0 0     0 0     0 0    4.126500   10.530100    0.682100     1XA   0  0.00000  0.00000 JAND H11    44
  41    23 1     0 0     0 0     0 0     0 0     0 0    5.071200   11.324400    1.927300     1XA   0  0.00000  0.00000 JAND H12    45
  41    25 1     0 0     0 0     0 0     0 0     0 0    4.360200   11.555600   -1.470300     1XA   0  0.15000  0.15000 JAND H13    46
  41    26 1     0 0     0 0     0 0     0 0     0 0    4.759700   13.516400   -2.896900     1XA   0  0.15000  0.15000 JAND H14    47
  41    28 1     0 0     0 0     0 0     0 0     0 0    4.946700   16.027000    0.635900     1XA   0  0.15000  0.15000 JAND H15    48
  41    29 1     0 0     0 0     0 0     0 0     0 0    4.549100   14.054300    2.044600     1XA   0  0.15000  0.15000 JAND H16    49
  42    10 1     0 0     0 0     0 0     0 0     0 0    1.078400   14.779200    7.167800     1XA   0  0.40000  0.40000 JAND H17    50
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.779900   11.046800    2.760800     1XA   0  0.00000  0.00000 JAND H18    51
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.862200   11.834400    4.370300     1XA   0  0.00000  0.00000 JAND H19    52
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.405400   12.701300    2.919100     1XA   0  0.00000  0.00000 JAND H20    53
   23    [JANMAM,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 2     4 1     8 1     0 0     0 0    0.978200   18.614500    8.018200     1XA   0  1.27820  1.27820 JANM P1      1
  16     1 1     7 1     0 0     0 0     0 0     0 0    0.654100   17.107401    7.470500     1XA   0 -0.55120 -0.55120 JANM O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.795700   18.591200    9.525200     1XA   0 -0.95000 -0.95000 JANM O2      3
  18     1 1     0 0     0 0     0 0     0 0     0 0    2.318800   19.028200    7.435800     1XA   0 -0.95000 -0.95000 JANM O3      4
  16    23 1     6 1     0 0     0 0     0 0     0 0   -2.371700   19.825399    6.247800     1XA   0 -0.33700 -0.33700 JANM O4      5
  25     5 1     8 2     0 0     0 0     0 0     0 0   -1.322600   19.027500    6.715200     1XA   0 -0.51300 -0.51300 JANM N1      6
   3     2 1    20 1    21 1    22 1     0 0     0 0    1.034000   16.828600    6.141200     1XA   0  0.28000  0.28000 JANM C1      7
   2     1 1     6 2     9 1     0 0     0 0     0 0   -0.357100   19.711201    7.274500     1XA   0  0.25680  0.25680 JANM C2      8
   2     8 1    10 2    14 1     0 0     0 0     0 0   -0.236900   21.188900    7.378400     1XA   0  0.08620  0.08620 JANM C3      9
   2     9 2    11 1    15 1     0 0     0 0     0 0   -0.543400   22.020599    6.295700     1XA   0 -0.15000 -0.15000 JANM C4     10
   2    10 1    12 2    16 1     0 0     0 0     0 0   -0.399600   23.405100    6.411500     1XA   0 -0.15000 -0.15000 JANM C5     11
   2    11 2    13 1    17 1     0 0     0 0     0 0    0.061100   23.960800    7.605000     1XA   0 -0.15000 -0.15000 JANM C6     12
   2    12 1    14 2    18 1     0 0     0 0     0 0    0.384100   23.133101    8.680300     1XA   0 -0.15000 -0.15000 JANM C7     13
   2     9 1    13 2    19 1     0 0     0 0     0 0    0.240000   21.748600    8.566600     1XA   0 -0.15000 -0.15000 JANM C8     14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.876600   21.589600    5.356300     1XA   0  0.15000  0.15000 JANM H1     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.637100   24.044800    5.567000     1XA   0  0.15000  0.15000 JANM H2     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.180900   25.036400    7.694800     1XA   0  0.15000  0.15000 JANM H3     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.758600   23.556499    9.608000     1XA   0  0.15000  0.15000 JANM H4     18
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.504700   21.111200    9.409300     1XA   0  0.15000  0.15000 JANM H5     19
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.767900   17.648701    5.468900     1XA   0  0.00000  0.00000 JANM H7     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.111500   16.649099    6.095200     1XA   0  0.00000  0.00000 JANM H8     21
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.515500   15.924600    5.811600     1XA   0  0.00000  0.00000 JANM H9     22
  42     5 1     0 0     0 0     0 0     0 0     0 0   -3.035800   19.153700    6.012500     1XA   0  0.40000  0.40000 JANM H6     23
   28    [JAPFAH,28,28,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    0.745500    4.709200    1.875900     1XA   0 -0.37100 -0.37100 UNCH S1      1
   3     3 1     6 1    20 1    21 1     0 0     0 0    0.330500    4.991900    4.506400     1XA   0  0.30010  0.30010 UNCH C1      2
   3     1 1     2 1    22 1    23 1     0 0     0 0   -0.382500    4.403900    3.292300     1XA   0  0.23000  0.23000 UNCH C2      3
   2     1 1     5 2     6 1     0 0     0 0     0 0    1.560600    5.970400    2.714600     1XA   0  0.65100  0.65100 UNCH C3      4
  25     4 2     9 1     0 0     0 0     0 0     0 0    2.436000    6.825100    2.307800     1XA   0 -0.62100 -0.62100 UNCH N1      5
  25     2 1     4 1     7 1     0 0     0 0     0 0    1.188400    6.027200    4.004800     1XA   0 -0.42010 -0.42010 UNCH N2      6
   2     6 1     8 2     9 1     0 0     0 0     0 0    1.921000    6.983400    4.612800     1XA   0  0.61560  0.61560 UNCH C4      7
  15     7 2     0 0     0 0     0 0     0 0     0 0    1.963600    7.304200    5.783000     1XA   0 -0.57000 -0.57000 UNCH O1      8
   2     5 1     7 1    10 2     0 0     0 0     0 0    2.719500    7.535700    3.463400     1XA   0  0.18540  0.18540 UNCH C5      9
   2     9 2    11 1    24 1     0 0     0 0     0 0    3.558300    8.567500    3.619100     1XA   0 -0.17840 -0.17840 UNCH C6     10
   2    10 1    12 1    19 2     0 0     0 0     0 0    4.376200    9.182900    2.564100     1XA   0  0.02840  0.02840 UNCH C7     11
   2    11 1    13 2    25 1     0 0     0 0     0 0    5.026600    8.427400    1.579800     1XA   0 -0.15000 -0.15000 UNCH C8     12
   2    12 2    14 1    17 1     0 0     0 0     0 0    5.816900    9.068400    0.615300     1XA   0  0.13300  0.13300 UNCH C9     13
  31    13 1    15 1    16 2     0 0     0 0     0 0    6.493400    8.272200   -0.414500     1XA   0  0.90700  0.90700 UNCH N3     14
  18    14 1     0 0     0 0     0 0     0 0     0 0    7.008800    8.879900   -1.364500     1XA   0 -0.52000 -0.52000 UNCH O2     15
  15    14 2     0 0     0 0     0 0     0 0     0 0    6.520100    7.041600   -0.271700     1XA   0 -0.52000 -0.52000 UNCH O3     16
   2    13 1    18 2    26 1     0 0     0 0     0 0    5.977100   10.459500    0.627300     1XA   0 -0.15000 -0.15000 UNCH C10    17
   2    17 2    19 1    27 1     0 0     0 0     0 0    5.345800   11.210100    1.617200     1XA   0 -0.15000 -0.15000 UNCH C11    18
   2    11 2    18 1    28 1     0 0     0 0     0 0    4.557200   10.574700    2.581000     1XA   0 -0.15000 -0.15000 UNCH C12    19
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.961400    4.242300    4.998300     1XA   0  0.00000  0.00000 UNCH H1     20
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.359400    5.395700    5.253400     1XA   0  0.00000  0.00000 UNCH H2     21
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.316300    4.941400    3.098600     1XA   0  0.00000  0.00000 UNCH H3     22
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.602500    3.340100    3.412900     1XA   0  0.00000  0.00000 UNCH H4     23
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.645500    9.025400    4.603100     1XA   0  0.15000  0.15000 UNCH H5     24
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.915000    7.344700    1.564200     1XA   0  0.15000  0.15000 UNCH H6     25
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.588700   10.965800   -0.116500     1XA   0  0.15000  0.15000 UNCH H7     26
  41    18 1     0 0     0 0     0 0     0 0     0 0    5.465800   12.290900    1.641200     1XA   0  0.15000  0.15000 UNCH H8     27
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.073000   11.182600    3.344000     1XA   0  0.15000  0.15000 UNCH H9     28
   24    [JATBIP,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2    13 1     0 0     0 0     0 0     0 0    0.509400    0.077800    4.517200     1XA   0 -0.45000 -0.45000 UNCH N1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    1.231700    1.137300    4.700000     1XA   0  0.75000  0.75000 UNCH C1      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.027700    2.021900    5.715100     1XA   0 -0.43000 -0.43000 UNCH O1      3
   3     3 1     7 1     8 1     9 1     0 0     0 0    1.895400    3.154500    5.808300     1XA   0  0.28000  0.28000 UNCH C2      4
  16     2 1     6 1     0 0     0 0     0 0     0 0    2.273100    1.475800    3.892000     1XA   0 -0.43000 -0.43000 UNCH O2      5
   3     5 1    10 1    11 1    12 1     0 0     0 0    2.526900    0.576400    2.810300     1XA   0  0.28000  0.28000 UNCH C3      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.584300    3.746100    6.673800     1XA   0  0.00000  0.00000 UNCH H1      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.807500    3.779700    4.914600     1XA   0  0.00000  0.00000 UNCH H2      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.929700    2.833500    5.964700     1XA   0  0.00000  0.00000 UNCH H3      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.380400    0.962100    2.245700     1XA   0  0.00000  0.00000 UNCH H4     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.663900    0.528400    2.138800     1XA   0  0.00000  0.00000 UNCH H5     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.785800   -0.417500    3.188500     1XA   0  0.00000  0.00000 UNCH H6     12
  25     1 1    14 2     0 0     0 0     0 0     0 0   -0.509400   -0.077800    5.465800     1XA   0 -0.45000 -0.45000 UNCH N1B    13
   2    13 2    15 1    16 1     0 0     0 0     0 0   -1.231700   -1.137300    5.283000     1XA   0  0.75000  0.75000 UNCH C1B    14
  16    14 1    17 1     0 0     0 0     0 0     0 0   -1.027700   -2.021900    4.267900     1XA   0 -0.43000 -0.43000 UNCH O1B    15
  16    14 1    18 1     0 0     0 0     0 0     0 0   -2.273100   -1.475800    6.091000     1XA   0 -0.43000 -0.43000 UNCH O2B    16
   3    15 1    19 1    20 1    21 1     0 0     0 0   -1.895400   -3.154500    4.174700     1XA   0  0.28000  0.28000 UNCH C2B    17
   3    16 1    22 1    23 1    24 1     0 0     0 0   -2.526900   -0.576400    7.172700     1XA   0  0.28000  0.28000 UNCH C3B    18
  41    17 1     0 0     0 0     0 0     0 0     0 0   -1.584300   -3.746100    3.309200     1XA   0  0.00000  0.00000 UNCH H1B    19
  41    17 1     0 0     0 0     0 0     0 0     0 0   -1.807500   -3.779700    5.068400     1XA   0  0.00000  0.00000 UNCH H2B    20
  41    17 1     0 0     0 0     0 0     0 0     0 0   -2.929700   -2.833500    4.018300     1XA   0  0.00000  0.00000 UNCH H3B    21
  41    18 1     0 0     0 0     0 0     0 0     0 0   -3.380400   -0.962100    7.737300     1XA   0  0.00000  0.00000 UNCH H4B    22
  41    18 1     0 0     0 0     0 0     0 0     0 0   -1.663900   -0.528400    7.844200     1XA   0  0.00000  0.00000 UNCH H5B    23
  41    18 1     0 0     0 0     0 0     0 0     0 0   -2.785800    0.417500    6.794500     1XA   0  0.00000  0.00000 UNCH H6B    24
   14    [JATCOW,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     8 1     2 1     0 0     0 0     0 0     0 0   15.423100    5.134500    4.379700     1XA   0 -0.08000 -0.08000 JATC S1      1
   2     1 1    10 1     3 2     0 0     0 0     0 0   16.268801    4.865200    5.825800     1XA   0  0.50210  0.50210 JATC C1      2
  25     2 2     9 1     0 0     0 0     0 0     0 0   15.649600    5.093400    6.953500     1XA   0 -0.56530 -0.56530 JATC N1      3
  25     9 1     5 2     0 0     0 0     0 0     0 0   13.505100    5.849400    7.643200     1XA   0 -0.56600 -0.56600 JATC N2      4
   2     4 2    12 1     6 1     0 0     0 0     0 0   12.317000    6.255600    7.192900     1XA   0  0.47000  0.47000 JATC C2      5
  25     5 1     7 2     0 0     0 0     0 0     0 0   11.920700    6.369300    5.914000     1XA   0 -0.62000 -0.62000 JATC N3      6
   2     6 2    11 1     8 1     0 0     0 0     0 0   12.792200    6.058700    4.939700     1XA   0  0.41000  0.41000 JATC C3      7
   2     1 1     7 1     9 2     0 0     0 0     0 0   14.059300    5.622700    5.307500     1XA   0  0.04000  0.04000 JATC C4      8
   2     3 1     4 1     8 2     0 0     0 0     0 0   14.375900    5.533500    6.661700     1XA   0  0.48320  0.48320 JATC C5      9
  57     2 1     0 0     0 0     0 0     0 0     0 0   17.889601    4.302100    5.769100     1XA   0 -0.12400 -0.12400 JATC CL1    10
  25     7 1    14 1    13 1     0 0     0 0     0 0   12.364700    6.187900    3.629300     1XA   0 -0.90000 -0.90000 JATC N4     11
  41     5 1     0 0     0 0     0 0     0 0     0 0   11.582800    6.524300    7.946700     1XA   0  0.15000  0.15000 JATC H1     12
  43    11 1     0 0     0 0     0 0     0 0     0 0   12.830500    5.612200    2.941300     1XA   0  0.40000  0.40000 JATC H2     13
  43    11 1     0 0     0 0     0 0     0 0     0 0   11.355600    6.258900    3.563400     1XA   0  0.40000  0.40000 JATC H3     14
   36    [JATLOF,36,36,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    5.617300    1.694700    0.238600     1XA   0 -0.08000 -0.08000 JATL S1      1
   2     1 1     6 1     3 2     0 0     0 0     0 0    4.462300    0.537900    0.746800     1XA   0  0.63610  0.63610 JATL C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    3.206800    0.905600    0.639400     1XA   0 -0.56530 -0.56530 JATL N1      3
   2     3 1    10 1     5 2     0 0     0 0     0 0    3.124600    2.205900    0.146600     1XA   0  0.04620  0.04620 JATL C2      4
   2     1 1     4 2    21 1     0 0     0 0     0 0    4.349500    2.783700   -0.136800     1XA   0 -0.11000 -0.11000 JATL C3      5
  31     2 1    22 1     7 2     0 0     0 0     0 0    4.959100   -0.658500    1.217900     1XA   0 -0.77470 -0.77470 JATL N2      6
   2     6 2     9 1     8 1     0 0     0 0     0 0    4.149000   -1.628000    1.676700     1XA   0  1.20000  1.20000 JATL C4      7
  25     7 1    24 1    23 1     0 0     0 0     0 0    4.684900   -2.779000    2.113500     1XA   0 -0.96670 -0.96670 JATL N3      8
  25     7 1    26 1    25 1     0 0     0 0     0 0    2.818900   -1.500600    1.723400     1XA   0 -0.96670 -0.96670 JATL N4      9
   3     4 1    28 1    27 1    11 1     0 0     0 0    1.780700    2.844200   -0.026000     1XA   0  0.41100  0.41100 JATL C5     10
  49    10 1    12 1     0 0     0 0     0 0     0 0    0.893500    3.065200    1.557200     1XA   0 -0.46000 -0.46000 JATL S2     11
   3    11 1    30 1    29 1    13 1     0 0     0 0    2.096200    4.071100    2.495900     1XA   0  0.23000  0.23000 JATL C6     12
   3    12 1    32 1    31 1    14 1     0 0     0 0    2.300600    5.465800    1.914100     1XA   0  0.06100  0.06100 JATL C7     13
   2    13 1    16 2    15 1     0 0     0 0     0 0    3.580400    6.070800    2.480300     1XA   0  0.43900  0.43900 JATL C8     14
  25    14 1    34 1    33 1     0 0     0 0     0 0    3.431900    7.118300    3.351500     1XA   0 -0.85000 -0.85000 JATL N5     15
  25    14 2    17 1     0 0     0 0     0 0     0 0    4.671000    5.519400    2.068000     1XA   0 -0.63800 -0.63800 JATL N6     16
  49    16 1    20 2    19 2    18 1     0 0     0 0    6.129800    5.984700    2.546900     1XA   0  1.62600  1.62600 JATL S3     17
  25    17 1    36 1    35 1     0 0     0 0     0 0    6.466300    5.170700    3.973200     1XA   0 -0.97800 -0.97800 JATL N7     18
  15    17 2     0 0     0 0     0 0     0 0     0 0    7.109000    5.474800    1.615000     1XA   0 -0.65000 -0.65000 JATL O1     19
  15    17 2     0 0     0 0     0 0     0 0     0 0    6.119200    7.381500    2.924700     1XA   0 -0.65000 -0.65000 JATL O2     20
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.559700    3.774400   -0.519600     1XA   0  0.15000  0.15000 JATL H1     21
  44     6 1     0 0     0 0     0 0     0 0     0 0    5.957600   -0.803000    1.225600     1XA   0  0.45000  0.45000 JATL H2     22
  43     8 1     0 0     0 0     0 0     0 0     0 0    5.682400   -2.947600    2.105100     1XA   0  0.45000  0.45000 JATL H3     23
  43     8 1     0 0     0 0     0 0     0 0     0 0    4.096900   -3.524600    2.464800     1XA   0  0.45000  0.45000 JATL H4     24
  43     9 1     0 0     0 0     0 0     0 0     0 0    2.197300   -2.216400    2.068700     1XA   0  0.45000  0.45000 JATL H5     25
  43     9 1     0 0     0 0     0 0     0 0     0 0    2.398600   -0.625200    1.397800     1XA   0  0.45000  0.45000 JATL H6     26
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.856600    3.803800   -0.545600     1XA   0  0.00000  0.00000 JATL H7     27
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.164000    2.194900   -0.657100     1XA   0  0.00000  0.00000 JATL H8     28
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.709900    4.167000    3.517300     1XA   0  0.00000  0.00000 JATL H9     29
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.031900    3.510900    2.586600     1XA   0  0.00000  0.00000 JATL H10    30
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.418100    5.450000    0.825800     1XA   0  0.00000  0.00000 JATL H11    31
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.441800    6.106600    2.142900     1XA   0  0.00000  0.00000 JATL H12    32
  43    15 1     0 0     0 0     0 0     0 0     0 0    4.252000    7.725100    3.446600     1XA   0  0.40000  0.40000 JATL H13    33
  43    15 1     0 0     0 0     0 0     0 0     0 0    2.574200    7.660700    3.297600     1XA   0  0.40000  0.40000 JATL H14    34
  43    18 1     0 0     0 0     0 0     0 0     0 0    6.442200    5.844200    4.740100     1XA   0  0.42000  0.42000 JATL H15    35
  43    18 1     0 0     0 0     0 0     0 0     0 0    7.391700    4.751000    3.877100     1XA   0  0.42000  0.42000 JATL H16    36
   38    [JATMEW,38,38,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    5.655500   -3.051900    3.404900     1XA   0 -0.08000 -0.08000 UNCH S1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0    4.301700   -3.769900    2.601700     1XA   0  0.46210  0.46210 UNCH C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    3.160000   -3.148700    2.814000     1XA   0 -0.56530 -0.56530 UNCH N1      3
   2     3 1     5 2    10 1     0 0     0 0     0 0    3.331200   -2.051400    3.647200     1XA   0  0.04620  0.04620 UNCH C2      4
   2     1 1     4 2    21 1     0 0     0 0     0 0    4.629600   -1.863500    4.080500     1XA   0 -0.11000 -0.11000 UNCH C3      5
  25     2 1     7 1    22 1     0 0     0 0     0 0    4.373800   -4.856100    1.779000     1XA   0 -0.49500 -0.49500 UNCH N2      6
  26     6 1     8 1     9 1     0 0     0 0     0 0    5.300200   -5.854400    2.183400     1XA   0 -0.52900 -0.52900 UNCH N3      7
   3     7 1    23 1    24 1    25 1     0 0     0 0    5.916500   -6.416400    0.979700     1XA   0  0.27000  0.27000 UNCH C4      8
   3     7 1    26 1    27 1    28 1     0 0     0 0    4.604300   -6.897700    2.944100     1XA   0  0.27000  0.27000 UNCH C5      9
   3     4 1    11 1    29 1    30 1     0 0     0 0    2.146100   -1.215700    4.006100     1XA   0  0.41100  0.41100 UNCH C6     10
  49    10 1    12 1     0 0     0 0     0 0     0 0    1.575000   -0.125600    2.655100     1XA   0 -0.46000 -0.46000 UNCH S2     11
   3    11 1    13 1    31 1    32 1     0 0     0 0    3.098500    0.809400    2.286400     1XA   0  0.23000  0.23000 UNCH C7     12
   3    12 1    14 1    33 1    34 1     0 0     0 0    3.484300    1.760400    3.412400     1XA   0  0.06100  0.06100 UNCH C8     13
   2    13 1    15 1    16 2     0 0     0 0     0 0    4.849300    2.365300    3.110300     1XA   0  0.43900  0.43900 UNCH C9     14
  25    14 1    35 1    36 1     0 0     0 0     0 0    4.851400    3.601000    2.514100     1XA   0 -0.85000 -0.85000 UNCH N4     15
  25    14 2    17 1     0 0     0 0     0 0     0 0    5.860000    1.637800    3.445800     1XA   0 -0.63800 -0.63800 UNCH N5     16
  49    16 1    18 1    19 2    20 2     0 0     0 0    7.366500    2.092900    3.138400     1XA   0  1.62600  1.62600 UNCH S3     17
  25    17 1    37 1    38 1     0 0     0 0     0 0    8.340200    1.311600    4.254500     1XA   0 -0.97800 -0.97800 UNCH N6     18
  15    17 2     0 0     0 0     0 0     0 0     0 0    7.785600    1.549700    1.867500     1XA   0 -0.65000 -0.65000 UNCH O1     19
  15    17 2     0 0     0 0     0 0     0 0     0 0    7.532900    3.502200    3.426900     1XA   0 -0.65000 -0.65000 UNCH O2     20
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.021200   -1.092900    4.729100     1XA   0  0.15000  0.15000 UNCH H1     21
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.459200   -5.172500    1.459500     1XA   0  0.40000  0.40000 UNCH H2     22
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.179300   -6.873100    0.308800     1XA   0  0.00000  0.00000 UNCH H3     23
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.450300   -5.637100    0.423600     1XA   0  0.00000  0.00000 UNCH H4     24
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.657500   -7.177200    1.248900     1XA   0  0.00000  0.00000 UNCH H5     25
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.154000   -6.480300    3.851900     1XA   0  0.00000  0.00000 UNCH H6     26
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.812700   -7.380500    2.359100     1XA   0  0.00000  0.00000 UNCH H7     27
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.312500   -7.668000    3.268700     1XA   0  0.00000  0.00000 UNCH H8     28
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.311800   -1.878000    4.262600     1XA   0  0.00000  0.00000 UNCH H9     29
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.345400   -0.611900    4.897000     1XA   0  0.00000  0.00000 UNCH H10    30
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.908500    0.119900    2.030000     1XA   0  0.00000  0.00000 UNCH H11    31
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.905200    1.391100    1.377500     1XA   0  0.00000  0.00000 UNCH H12    32
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.740900    2.558600    3.519600     1XA   0  0.00000  0.00000 UNCH H13    33
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.558200    1.245600    4.376200     1XA   0  0.00000  0.00000 UNCH H14    34
  43    15 1     0 0     0 0     0 0     0 0     0 0    4.019000    4.174200    2.608000     1XA   0  0.40000  0.40000 UNCH H15    35
  43    15 1     0 0     0 0     0 0     0 0     0 0    5.708000    4.147400    2.627400     1XA   0  0.40000  0.40000 UNCH H16    36
  43    18 1     0 0     0 0     0 0     0 0     0 0    8.749500    0.495600    3.799000     1XA   0  0.42000  0.42000 UNCH H17    37
  43    18 1     0 0     0 0     0 0     0 0     0 0    9.047600    1.967100    4.583300     1XA   0  0.42000  0.42000 UNCH H18    38
   23    [JAVGAO,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1     6 1     0 0     0 0     0 0     0 0    2.179100    0.623100    1.260400     1XA   0 -0.08450 -0.08450 JATV S1      1
  18     5 1     0 0     0 0     0 0     0 0     0 0    2.265900    3.347800    3.405000     1XA   0 -0.52000 -0.52000 JATV O1      2
  15     5 2     0 0     0 0     0 0     0 0     0 0    2.771500    1.706300    4.789500     1XA   0 -0.52000 -0.52000 JATV O2      3
  26     1 1    12 1    20 1     0 0     0 0     0 0    2.003800    1.381200   -0.221600     1XA   0 -0.55700 -0.55700 JATV N1      4
  31     2 1     3 2     7 1     0 0     0 0     0 0    2.930700    2.361800    3.751200     1XA   0  0.90700  0.90700 JATV N2      5
   2     1 1     7 2    11 1     0 0     0 0     0 0    3.795200    1.219000    1.743800     1XA   0  0.10150  0.10150 JATV C1      6
   2     5 1     6 2     8 1     0 0     0 0     0 0    4.029000    1.975500    2.897100     1XA   0  0.13300  0.13300 JATV C2      7
   2     7 1     9 2    13 1     0 0     0 0     0 0    5.312200    2.399300    3.271500     1XA   0 -0.15000 -0.15000 JATV C3      8
   2     8 2    10 1    14 1     0 0     0 0     0 0    6.397400    2.058900    2.467700     1XA   0 -0.15000 -0.15000 JATV C4      9
   2     9 1    11 2    15 1     0 0     0 0     0 0    6.194100    1.305900    1.310800     1XA   0 -0.15000 -0.15000 JATV C5     10
   2     6 1    10 2    16 1     0 0     0 0     0 0    4.906000    0.887700    0.953900     1XA   0 -0.15000 -0.15000 JATV C6     11
   3     4 1    17 1    18 1    19 1     0 0     0 0    1.489900    2.757900   -0.238800     1XA   0  0.27000  0.27000 JATV C7     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.466000    2.985900    4.174300     1XA   0  0.15000  0.15000 JATV H1     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.401100    2.378200    2.739600     1XA   0  0.15000  0.15000 JATV H2     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.040700    1.038700    0.681500     1XA   0  0.15000  0.15000 JATV H3     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.775600    0.298000    0.047900     1XA   0  0.15000  0.15000 JATV H4     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.433400    2.797000    0.050400     1XA   0  0.00000  0.00000 JATV H5     17
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.056500    3.398600    0.446300     1XA   0  0.00000  0.00000 JATV H6     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.596000    3.205200   -1.233800     1XA   0  0.00000  0.00000 JATV H7     19
   3     4 1    21 1    22 1    23 1     0 0     0 0    1.366100    0.621700   -1.303400     1XA   0  0.27000  0.27000 JATV C7C    20
  41    20 1     0 0     0 0     0 0     0 0     0 0    0.295000    0.478300   -1.119900     1XA   0  0.00000  0.00000 JATV H5C    21
  41    20 1     0 0     0 0     0 0     0 0     0 0    1.830300   -0.365600   -1.411900     1XA   0  0.00000  0.00000 JATV H6C    22
  41    20 1     0 0     0 0     0 0     0 0     0 0    1.490600    1.127900   -2.267500     1XA   0  0.00000  0.00000 JATV H7C    23
   37    [JAWJIA,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     6 1    23 1     0 0     0 0     0 0    2.171500    2.041700   10.747700     1XA   0 -0.49000 -0.49000 UNCH N1      1
   2     1 1     3 2    10 1     0 0     0 0     0 0    1.933600    1.793000    9.421200     1XA   0  0.56000  0.56000 UNCH C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    1.944600    2.718400    8.507800     1XA   0 -0.62100 -0.62100 UNCH N2      3
   2     3 1     5 2     9 1     0 0     0 0     0 0    2.219600    3.974800    8.954700     1XA   0  0.28000  0.28000 UNCH C2      4
   2     4 2     6 1     7 1     0 0     0 0     0 0    2.461700    4.330300   10.220000     1XA   0  0.12340  0.12340 UNCH C3      5
   2     1 1     5 1    11 2     0 0     0 0     0 0    2.427100    3.296600   11.252800     1XA   0  0.61560  0.61560 UNCH C4      6
  25     5 1     8 1    12 1     0 0     0 0     0 0    2.731800    5.670400   10.297100     1XA   0 -0.46910 -0.46910 UNCH N3      7
   2     7 1     9 1    13 2     0 0     0 0     0 0    2.670100    6.199300    8.987000     1XA   0  0.69000  0.69000 UNCH C5      8
  25     4 1     8 1    14 1     0 0     0 0     0 0    2.323300    5.096100    8.167700     1XA   0 -0.46910 -0.46910 UNCH N4      9
  25     2 1    24 1    25 1     0 0     0 0     0 0    1.683900    0.506900    9.074700     1XA   0 -0.85000 -0.85000 UNCH N5     10
  15     6 2     0 0     0 0     0 0     0 0     0 0    2.607800    3.512000   12.444300     1XA   0 -0.57000 -0.57000 UNCH O1     11
   3     7 1    26 1    27 1    28 1     0 0     0 0    3.065600    6.406000   11.483500     1XA   0  0.30010  0.30010 UNCH C6     12
  15     8 2     0 0     0 0     0 0     0 0     0 0    2.873300    7.351300    8.644300     1XA   0 -0.57000 -0.57000 UNCH O2     13
   3     9 1    15 1    21 1    29 1     0 0     0 0    2.222300    5.184400    6.738400     1XA   0  0.58010  0.58010 UNCH C7     14
   3    14 1    16 1    19 1    30 1     0 0     0 0    3.331000    4.445400    5.978500     1XA   0  0.28000  0.28000 UNCH C8     15
   3    15 1    17 1    20 1    31 1     0 0     0 0    2.655300    4.218200    4.635900     1XA   0  0.28000  0.28000 UNCH C9     16
   3    16 1    18 1    21 1    32 1     0 0     0 0    1.185400    4.004100    5.007800     1XA   0  0.28000  0.28000 UNCH C10    17
   3    17 1    22 1    33 1    34 1     0 0     0 0    0.775300    2.531200    5.095700     1XA   0  0.28000  0.28000 UNCH C11    18
  16    15 1    35 1     0 0     0 0     0 0     0 0    4.536500    5.196400    5.837100     1XA   0 -0.68000 -0.68000 UNCH O3     19
  16    16 1    36 1     0 0     0 0     0 0     0 0    2.806800    5.427800    3.863500     1XA   0 -0.68000 -0.68000 UNCH O4     20
  16    14 1    17 1     0 0     0 0     0 0     0 0    0.972300    4.618600    6.299600     1XA   0 -0.56000 -0.56000 UNCH O5     21
  16    18 1    37 1     0 0     0 0     0 0     0 0    1.621400    1.790100    5.968200     1XA   0 -0.68000 -0.68000 UNCH O6     22
  43     1 1     0 0     0 0     0 0     0 0     0 0    2.101400    1.298500   11.424000     1XA   0  0.37000  0.37000 UNCH H1     23
  43    10 1     0 0     0 0     0 0     0 0     0 0    1.730200    0.353600    8.068100     1XA   0  0.40000  0.40000 UNCH H2     24
  43    10 1     0 0     0 0     0 0     0 0     0 0    2.177400   -0.210500    9.590000     1XA   0  0.40000  0.40000 UNCH H3     25
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.982700    5.996200   11.916200     1XA   0  0.00000  0.00000 UNCH H4     26
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.225800    7.460700   11.243400     1XA   0  0.00000  0.00000 UNCH H5     27
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.245900    6.324000   12.202900     1XA   0  0.00000  0.00000 UNCH H6     28
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.219000    6.244900    6.457300     1XA   0  0.00000  0.00000 UNCH H7     29
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.579600    3.489800    6.448800     1XA   0  0.00000  0.00000 UNCH H8     30
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.104000    3.405900    4.056800     1XA   0  0.00000  0.00000 UNCH H9     31
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.521700    4.512800    4.299600     1XA   0  0.00000  0.00000 UNCH H10    32
  41    18 1     0 0     0 0     0 0     0 0     0 0   -0.248300    2.438900    5.473300     1XA   0  0.00000  0.00000 UNCH H11    33
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.824100    2.063200    4.107900     1XA   0  0.00000  0.00000 UNCH H12    34
  42    19 1     0 0     0 0     0 0     0 0     0 0    4.348100    5.853300    5.134800     1XA   0  0.40000  0.40000 UNCH H13    35
  42    20 1     0 0     0 0     0 0     0 0     0 0    2.414100    5.265100    2.986700     1XA   0  0.40000  0.40000 UNCH H14    36
  42    22 1     0 0     0 0     0 0     0 0     0 0    1.557600    2.240300    6.843500     1XA   0  0.40000  0.40000 UNCH H15    37
   12    [JAWMAV,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     9 1     0 0     0 0     0 0     0 0    2.499700   -0.643000    2.060200     1XA   0 -0.65790 -0.65790 UNCH O1      1
  26     4 1     8 1    10 1     0 0     0 0     0 0    3.857600    2.451000    2.060300     1XA   0 -0.77920 -0.77920 UNCH N1      2
   3     1 1     4 1     5 1    10 1     0 0     0 0    3.539600    0.359500    2.060200     1XA   0  0.25790  0.25790 UNCH C1      3
   3     2 1     3 1     6 1     7 1     0 0     0 0    3.424200    1.497800    3.101100     1XA   0  0.20960  0.20960 UNCH C2      4
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.527400   -0.118500    2.060100     1XA   0  0.00000  0.00000 UNCH H1      5
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.406700    1.675800    3.468100     1XA   0  0.00000  0.00000 UNCH H2      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.101400    1.422500    3.956300     1XA   0  0.00000  0.00000 UNCH H3      7
  43     2 1     0 0     0 0     0 0     0 0     0 0    3.369300    3.345200    2.060400     1XA   0  0.36000  0.36000 UNCH H4      8
  42     1 1     0 0     0 0     0 0     0 0     0 0    1.663800   -0.146700    2.060300     1XA   0  0.40000  0.40000 UNCH H5      9
   3     2 1     3 1    11 1    12 1     0 0     0 0    3.424000    1.497900    1.019500     1XA   0  0.20960  0.20960 UNCH C2G    10
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.406400    1.676000    0.652700     1XA   0  0.00000  0.00000 UNCH H2G    11
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.101100    1.422700    0.164100     1XA   0  0.00000  0.00000 UNCH H3G    12
   28    [JAWVEI,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1    15 1     0 0     0 0     0 0     0 0    4.888500   -0.963900    5.983800     1XA   0 -0.68000 -0.68000 UNCH O1      1
  16     6 1     7 1     0 0     0 0     0 0     0 0    3.659800    0.969900    8.820000     1XA   0 -0.29600 -0.29600 UNCH O2      2
  16     8 1    16 1     0 0     0 0     0 0     0 0    6.289500    1.586500    6.425300     1XA   0 -0.68000 -0.68000 UNCH O3      3
   2     5 1     9 1    10 2     0 0     0 0     0 0    5.840400   -0.885300    8.159000     1XA   0 -0.21140 -0.21140 UNCH C1      4
   3     1 1     4 1     6 1    17 1     0 0     0 0    4.542900   -0.884500    7.369400     1XA   0  0.51320  0.51320 UNCH C2      5
   3     2 1     5 1     7 1    18 1     0 0     0 0    3.658300    0.318000    7.539200     1XA   0 -0.04700 -0.04700 UNCH C3      6
   3     2 1     6 1     8 1    19 1     0 0     0 0    4.327800    1.643200    7.741900     1XA   0 -0.04700 -0.04700 UNCH C4      7
   3     3 1     7 1     9 1    20 1     0 0     0 0    5.824200    1.652600    7.778600     1XA   0  0.37500  0.37500 UNCH C5      8
   3     4 1     8 1    21 1    22 1     0 0     0 0    6.401600    0.466000    8.571700     1XA   0  0.13820  0.13820 UNCH C6      9
   1     4 2    11 2     0 0     0 0     0 0     0 0    6.435400   -1.996100    8.507900     1XA   0 -0.13000 -0.13000 UNCH C7     10
   2    10 2    12 1    23 1     0 0     0 0     0 0    7.026700   -3.102600    8.852200     1XA   0 -0.08500 -0.08500 UNCH C8     11
   2    11 1    13 2    14 1     0 0     0 0     0 0    7.291500   -3.480500   10.229500     1XA   0 -0.13820 -0.13820 UNCH C9     12
   2    12 2    24 1    25 1     0 0     0 0     0 0    7.913100   -4.639600   10.503200     1XA   0 -0.30000 -0.30000 UNCH C10    13
   3    12 1    26 1    27 1    28 1     0 0     0 0    6.855000   -2.555100   11.334700     1XA   0  0.13820  0.13820 UNCH C11    14
  42     1 1     0 0     0 0     0 0     0 0     0 0    5.420900   -0.165500    5.792900     1XA   0  0.40000  0.40000 UNCH H1     15
  42     3 1     0 0     0 0     0 0     0 0     0 0    7.258000    1.690800    6.453400     1XA   0  0.40000  0.40000 UNCH H2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.958500   -1.779700    7.611300     1XA   0  0.00000  0.00000 UNCH H3     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.732300    0.264900    6.985500     1XA   0  0.10000  0.10000 UNCH H4     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.883000    2.531400    7.318200     1XA   0  0.10000  0.10000 UNCH H5     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.175300    2.596600    8.209100     1XA   0  0.00000  0.00000 UNCH H6     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.492100    0.450700    8.448300     1XA   0  0.00000  0.00000 UNCH H7     21
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.192900    0.610500    9.639600     1XA   0  0.00000  0.00000 UNCH H8     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.335600   -3.784200    8.064400     1XA   0  0.15000  0.15000 UNCH H9     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.233900   -5.321800    9.721500     1XA   0  0.15000  0.15000 UNCH H10    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.119000   -4.942700   11.525300     1XA   0  0.15000  0.15000 UNCH H11    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.349000   -1.581600   11.244400     1XA   0  0.00000  0.00000 UNCH H12    26
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.770200   -2.404300   11.310400     1XA   0  0.00000  0.00000 UNCH H13    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.104800   -2.955100   12.323800     1XA   0  0.00000  0.00000 UNCH H14    28
   19    [JAWZEM,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53    11 1     8 1     3 2     2 1     0 0     0 0   -2.858400    1.524400    7.668700     1XA   0  1.28400  1.28400 JAWZ P1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0   -2.777000    2.146300    6.284500     1XA   0 -0.95000 -0.95000 JAWZ O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -4.174700    0.992200    8.210800     1XA   0 -0.95000 -0.95000 JAWZ O2      3
  25    16 1     9 1     8 1     0 0     0 0     0 0   -2.877400    2.977000   10.113200     1XA   0  0.03320  0.03320 JAWZ N1      4
  25    10 1     8 2     0 0     0 0     0 0     0 0   -1.136700    3.411600    8.817400     1XA   0 -0.56530 -0.56530 JAWZ N2      5
  25    19 1    13 1    11 1     0 0     0 0     0 0   -0.741400   -0.080800    6.655100     1XA   0  0.03320  0.03320 JAWZ N3      6
  25    12 1    11 2     0 0     0 0     0 0     0 0   -1.359500   -0.597100    8.716500     1XA   0 -0.56530 -0.56530 JAWZ N4      7
   2     1 1     4 1     5 2     0 0     0 0     0 0   -2.254900    2.696400    8.912700     1XA   0 -0.00550 -0.00550 JAWZ C1      8
   2     4 1    15 1    10 2     0 0     0 0     0 0   -2.134300    3.897300   10.790100     1XA   0 -0.30160 -0.30160 JAWZ C2      9
   2     5 1     9 2    14 1     0 0     0 0     0 0   -1.063600    4.151200    9.968800     1XA   0  0.07720  0.07720 JAWZ C3     10
   2     1 1     6 1     7 2     0 0     0 0     0 0   -1.603000    0.217200    7.692500     1XA   0 -0.00550 -0.00550 JAWZ C4     11
   2     7 1    17 1    13 2     0 0     0 0     0 0   -0.338200   -1.416300    8.311500     1XA   0  0.07720  0.07720 JAWZ C5     12
   2     6 1    12 2    18 1     0 0     0 0     0 0    0.063100   -1.113700    7.033700     1XA   0 -0.30160 -0.30160 JAWZ C6     13
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.239000    4.828000   10.143300     1XA   0  0.15000  0.15000 JAWZ H1     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.422600    4.273600   11.759100     1XA   0  0.15000  0.15000 JAWZ H2     15
  43     4 1     0 0     0 0     0 0     0 0     0 0   -3.744200    2.526600   10.378500     1XA   0  0.27000  0.27000 JAWZ H3     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.053700   -2.181500    8.966700     1XA   0  0.15000  0.15000 JAWZ H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.821000   -1.524100    6.384900     1XA   0  0.15000  0.15000 JAWZ H5     18
  43     6 1     0 0     0 0     0 0     0 0     0 0   -0.762900    0.434100    5.784000     1XA   0  0.27000  0.27000 JAWZ H6     19
   30    [JAZGOG,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     7 1    17 1     0 0     0 0    3.111800    1.892700   26.093800     1XA   0  1.33280  1.33280 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.975700    1.850000   24.654699     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.433300    0.715700   26.870800     1XA   0 -0.65000 -0.65000 UNCH O2      3
  16     7 1     9 1     0 0     0 0     0 0     0 0    3.668100    4.343400   25.955299     1XA   0 -0.06500 -0.06500 UNCH O3      4
  15     8 2     0 0     0 0     0 0     0 0     0 0    5.400700    5.399700   27.939800     1XA   0 -0.57000 -0.57000 UNCH O4      5
  16     8 1    13 1     0 0     0 0     0 0     0 0    3.785500    5.128400   29.514601     1XA   0 -0.43000 -0.43000 UNCH O5      6
  25     1 1     4 1     9 1     0 0     0 0     0 0    4.191900    3.146100   26.539400     1XA   0 -0.45200 -0.45200 UNCH N1      7
   2     5 2     6 1     9 1     0 0     0 0     0 0    4.316900    4.935300   28.264700     1XA   0  0.72000  0.72000 UNCH C1      8
   3     4 1     7 1     8 1    10 1     0 0     0 0    3.465700    4.126600   27.358801     1XA   0  0.28400  0.28400 UNCH C2      9
   3     9 1    11 1    14 1    17 1     0 0     0 0    2.078000    3.688500   27.761801     1XA   0  0.09500  0.09500 UNCH C3     10
   3    10 1    12 1    18 1    19 1     0 0     0 0    1.174400    4.946800   27.727301     1XA   0  0.00000  0.00000 UNCH C4     11
   3    11 1    13 1    20 1    21 1     0 0     0 0    1.466800    5.674600   29.050900     1XA   0  0.00000  0.00000 UNCH C5     12
   3     6 1    12 1    14 1    22 1     0 0     0 0    2.418200    4.737200   29.813299     1XA   0  0.28000  0.28000 UNCH C6     13
   3    10 1    13 1    15 1    16 1     0 0     0 0    2.096900    3.323200   29.278299     1XA   0  0.00000  0.00000 UNCH C7     14
   3    14 1    23 1    24 1    25 1     0 0     0 0    0.733500    2.829600   29.816000     1XA   0  0.00000  0.00000 UNCH C8     15
   3    14 1    26 1    27 1    28 1     0 0     0 0    3.143200    2.281800   29.709400     1XA   0  0.00000  0.00000 UNCH C9     16
   3     1 1    10 1    29 1    30 1     0 0     0 0    1.627900    2.615100   26.780199     1XA   0  0.10520  0.10520 UNCH C10    17
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.386400    5.596500   26.870501     1XA   0  0.00000  0.00000 UNCH H1     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.112800    4.679400   27.672001     1XA   0  0.00000  0.00000 UNCH H2     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.912300    6.658400   28.869699     1XA   0  0.00000  0.00000 UNCH H3     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.531800    5.819300   29.603001     1XA   0  0.00000  0.00000 UNCH H4     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.288600    4.823700   30.896700     1XA   0  0.00000  0.00000 UNCH H5     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.492300    1.833300   29.430401     1XA   0  0.00000  0.00000 UNCH H6     23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.102600    3.485900   29.561399     1XA   0  0.00000  0.00000 UNCH H7     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.758100    2.757300   30.909800     1XA   0  0.00000  0.00000 UNCH H8     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.203400    2.233400   30.803200     1XA   0  0.00000  0.00000 UNCH H9     26
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.868900    1.282400   29.357401     1XA   0  0.00000  0.00000 UNCH H10    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.152700    2.491400   29.348200     1XA   0  0.00000  0.00000 UNCH H11    28
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.080600    3.053500   25.938400     1XA   0  0.00000  0.00000 UNCH H12    29
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.020500    1.824300   27.222900     1XA   0  0.00000  0.00000 UNCH H13    30
   34    [JAZVIP10,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1     9 1     0 0     0 0     0 0    6.120800    5.337700   11.340400     1XA   0  0.31400  0.31400 UNCH N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    4.984100    5.356400   10.600300     1XA   0 -0.70680 -0.70680 UNCH N2      2
   2     2 2     4 1     6 1     0 0     0 0     0 0    4.838200    4.050900   10.283100     1XA   0  0.43000  0.43000 UNCH C1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    5.844400    3.243500   10.794800     1XA   0 -0.56530 -0.56530 UNCH N3      4
   2     1 1     4 2    22 1     0 0     0 0     0 0    6.612500    4.075300   11.453100     1XA   0  0.03650  0.03650 UNCH C2      5
   2     3 1     7 2     8 1     0 0     0 0     0 0    3.759300    3.464200    9.480000     1XA   0  0.52600  0.52600 UNCH C3      6
  49     6 2     0 0     0 0     0 0     0 0     0 0    2.522900    4.378300    8.855200     1XA   0 -0.38000 -0.38000 UNCH S1      7
  25     6 1    23 1    24 1     0 0     0 0     0 0    3.823400    2.111200    9.274700     1XA   0 -0.80000 -0.80000 UNCH N4      8
   3     1 1    10 1    16 1    25 1     0 0     0 0    6.738000    6.541500   11.870000     1XA   0  0.53560  0.53560 UNCH C4      9
   3     9 1    11 1    14 1    26 1     0 0     0 0    7.158400    7.534100   10.790200     1XA   0  0.28000  0.28000 UNCH C5     10
   3    10 1    12 1    15 1    27 1     0 0     0 0    7.188200    8.819000   11.603800     1XA   0  0.28000  0.28000 UNCH C6     11
   3    11 1    13 1    16 1    28 1     0 0     0 0    6.024200    8.649100   12.584300     1XA   0  0.28000  0.28000 UNCH C7     12
   3    12 1    17 1    29 1    30 1     0 0     0 0    4.717800    9.288900   12.110600     1XA   0  0.28000  0.28000 UNCH C8     13
  16    10 1    31 1     0 0     0 0     0 0     0 0    8.447500    7.267800   10.229600     1XA   0 -0.68000 -0.68000 UNCH O1     14
  16    11 1    32 1     0 0     0 0     0 0     0 0    8.425100    8.869700   12.334400     1XA   0 -0.68000 -0.68000 UNCH O2     15
  16     9 1    12 1     0 0     0 0     0 0     0 0    5.807900    7.220700   12.734900     1XA   0 -0.56000 -0.56000 UNCH O3     16
  16    13 1    18 1     0 0     0 0     0 0     0 0    4.471700    8.926000   10.761000     1XA   0 -0.46370 -0.46370 UNCH O4     17
  49    17 1    19 2    20 2    21 1     0 0     0 0    2.949200    8.632100   10.295200     1XA   0  1.62170  1.62170 UNCH S2     18
  15    18 2     0 0     0 0     0 0     0 0     0 0    2.075900    9.599000   10.916300     1XA   0 -0.65000 -0.65000 UNCH O5     19
  15    18 2     0 0     0 0     0 0     0 0     0 0    2.958400    8.424900    8.867500     1XA   0 -0.65000 -0.65000 UNCH O6     20
  25    18 1    33 1    34 1     0 0     0 0     0 0    2.630100    7.144500   10.982700     1XA   0 -0.97800 -0.97800 UNCH N5     21
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.509500    3.825600   12.004000     1XA   0  0.15000  0.15000 UNCH H1     22
  43     8 1     0 0     0 0     0 0     0 0     0 0    4.584600    1.578000    9.683600     1XA   0  0.37000  0.37000 UNCH H2     23
  43     8 1     0 0     0 0     0 0     0 0     0 0    3.108900    1.635600    8.741200     1XA   0  0.37000  0.37000 UNCH H3     24
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.596700    6.225700   12.475900     1XA   0  0.00000  0.00000 UNCH H4     25
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.428000    7.608800    9.977900     1XA   0  0.00000  0.00000 UNCH H5     26
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.136600    9.727000   10.996400     1XA   0  0.00000  0.00000 UNCH H6     27
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.274700    9.036900   13.577900     1XA   0  0.00000  0.00000 UNCH H7     28
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.898600    8.961800   12.761300     1XA   0  0.00000  0.00000 UNCH H8     29
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.791000   10.380200   12.157600     1XA   0  0.00000  0.00000 UNCH H9     30
  42    14 1     0 0     0 0     0 0     0 0     0 0    8.307600    6.725100    9.429900     1XA   0  0.40000  0.40000 UNCH H10    31
  42    15 1     0 0     0 0     0 0     0 0     0 0    9.119100    8.630700   11.684700     1XA   0  0.40000  0.40000 UNCH H11    32
  43    21 1     0 0     0 0     0 0     0 0     0 0    3.435200    6.516100   10.836600     1XA   0  0.42000  0.42000 UNCH H12    33
  43    21 1     0 0     0 0     0 0     0 0     0 0    1.819900    6.733100   10.515300     1XA   0  0.42000  0.42000 UNCH H13    34
   37    [JAZZOZ10,37,37,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    2.042600   12.337100    3.034800     1XA   0 -0.62000 -0.62000 JAZZ N1      1
   2     1 1    10 1     3 2     0 0     0 0     0 0    1.382700   12.426200    4.195300     1XA   0  0.72000  0.72000 JAZZ C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    0.933700   11.405000    4.940300     1XA   0 -0.56700 -0.56700 JAZZ N2      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    1.190200   10.203300    4.397500     1XA   0  0.10540  0.10540 JAZZ C2      4
   2     4 2     7 1     6 1     0 0     0 0     0 0    1.853500    9.952900    3.207300     1XA   0  0.22720  0.22720 JAZZ C3      5
   2     1 2     5 1    11 1     0 0     0 0     0 0    2.269000   11.082900    2.532000     1XA   0  0.30100  0.30100 JAZZ C4      6
  25     5 1     8 2     0 0     0 0     0 0     0 0    1.952000    8.602400    2.983700     1XA   0 -0.56530 -0.56530 JAZZ N3      7
   2     7 2    24 1     9 1     0 0     0 0     0 0    1.349600    8.038500    4.009300     1XA   0  0.03650  0.03650 JAZZ C5      8
  25     4 1     8 1    15 1     0 0     0 0     0 0    0.868200    8.968500    4.893400     1XA   0  0.04760  0.04760 JAZZ N4      9
  25     2 1    26 1    25 1     0 0     0 0     0 0    1.165700   13.689700    4.692700     1XA   0 -0.90000 -0.90000 JAZZ N5     10
  49     6 1    14 1    13 2    12 2     0 0     0 0    3.129000   11.039800    1.001100     1XA   0  1.44700  1.44700 JAZZ S1     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    4.484500   10.595800    1.241800     1XA   0 -0.65000 -0.65000 JAZZ O1     12
  15    11 2     0 0     0 0     0 0     0 0     0 0    2.272500   10.473800   -0.014700     1XA   0 -0.65000 -0.65000 JAZZ O2     13
  25    11 1    28 1    27 1     0 0     0 0     0 0    3.290700   12.695700    0.625500     1XA   0 -0.97800 -0.97800 JAZZ N6     14
   3     9 1    29 1    22 1    16 1     0 0     0 0    0.167900    8.662300    6.124000     1XA   0  0.53560  0.53560 JAZZ C6     15
   3    15 1    30 1    20 1    17 1     0 0     0 0    0.927000    9.051500    7.391900     1XA   0  0.28000  0.28000 JAZZ C7     16
   3    16 1    31 1    21 1    18 1     0 0     0 0   -0.222300    9.161800    8.380000     1XA   0  0.28000  0.28000 JAZZ C8     17
   3    17 1    32 1    22 1    19 1     0 0     0 0   -1.368900    9.719600    7.532700     1XA   0  0.28000  0.28000 JAZZ C9     18
   3    18 1    34 1    33 1    23 1     0 0     0 0   -1.518700   11.239100    7.639500     1XA   0  0.28000  0.28000 JAZZ C10    19
  16    16 1    35 1     0 0     0 0     0 0     0 0    1.868400    8.061600    7.812000     1XA   0 -0.68000 -0.68000 JAZZ O3     20
  16    17 1    36 1     0 0     0 0     0 0     0 0   -0.571000    7.845000    8.841100     1XA   0 -0.68000 -0.68000 JAZZ O4     21
  16    15 1    18 1     0 0     0 0     0 0     0 0   -1.082500    9.377600    6.151000     1XA   0 -0.56000 -0.56000 JAZZ O5     22
  16    19 1    37 1     0 0     0 0     0 0     0 0   -0.292700   11.906600    7.352200     1XA   0 -0.68000 -0.68000 JAZZ O6     23
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.236000    6.971300    4.159400     1XA   0  0.15000  0.15000 JAZZ H1     24
  43    10 1     0 0     0 0     0 0     0 0     0 0    1.007700   13.687000    5.692400     1XA   0  0.40000  0.40000 JAZZ H2     25
  43    10 1     0 0     0 0     0 0     0 0     0 0    1.823800   14.364700    4.332400     1XA   0  0.40000  0.40000 JAZZ H3     26
  43    14 1     0 0     0 0     0 0     0 0     0 0    2.753100   13.242100    1.306500     1XA   0  0.42000  0.42000 JAZZ H4     27
  43    14 1     0 0     0 0     0 0     0 0     0 0    4.283500   12.929200    0.663500     1XA   0  0.42000  0.42000 JAZZ H5     28
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.059000    7.588600    6.112900     1XA   0  0.00000  0.00000 JAZZ H6     29
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.447700   10.007700    7.279600     1XA   0  0.00000  0.00000 JAZZ H7     30
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.017200    9.757600    9.265100     1XA   0  0.00000  0.00000 JAZZ H8     31
  41    18 1     0 0     0 0     0 0     0 0     0 0   -2.323300    9.246400    7.789300     1XA   0  0.00000  0.00000 JAZZ H9     32
  41    19 1     0 0     0 0     0 0     0 0     0 0   -2.270900   11.606600    6.933800     1XA   0  0.00000  0.00000 JAZZ H10    33
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.823100   11.522000    8.651700     1XA   0  0.00000  0.00000 JAZZ H11    34
  42    20 1     0 0     0 0     0 0     0 0     0 0    2.470900    8.489500    8.449300     1XA   0  0.40000  0.40000 JAZZ H12    35
  42    21 1     0 0     0 0     0 0     0 0     0 0    0.268900    7.351000    8.932200     1XA   0  0.40000  0.40000 JAZZ H13    36
  42    23 1     0 0     0 0     0 0     0 0     0 0   -0.116600   11.741600    6.398600     1XA   0  0.40000  0.40000 JAZZ H14    37
   27    [JEBFEB01,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 2     3 1     4 1    21 1     0 0     0 0    8.150100    1.894600    8.043700     1XA   0  1.39100  1.39100 UNCH P1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    9.476100    1.894600    8.765600     1XA   0 -0.70000 -0.70000 UNCH O1      2
  25     1 1    10 1    13 1     0 0     0 0     0 0    7.094200    3.116200    8.532700     1XA   0 -0.77600 -0.77600 UNCH N1      3
   2     1 1     5 2     9 1     0 0     0 0     0 0    8.329000    1.894600    6.261800     1XA   0 -0.13900 -0.13900 UNCH C1      4
   2     4 2     6 1    14 1     0 0     0 0     0 0    9.598800    1.894600    5.668400     1XA   0 -0.15000 -0.15000 UNCH C2      5
   2     5 1     7 2    15 1     0 0     0 0     0 0    9.730900    1.894600    4.279100     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     6 2     8 1    16 1     0 0     0 0     0 0    8.595000    1.894600    3.470800     1XA   0 -0.15000 -0.15000 UNCH C4      7
   2     7 1     9 2    17 1     0 0     0 0     0 0    7.326600    1.894600    4.049000     1XA   0 -0.15000 -0.15000 UNCH C5      8
   2     4 1     8 2    18 1     0 0     0 0     0 0    7.194000    1.894600    5.437900     1XA   0 -0.15000 -0.15000 UNCH C6      9
   2     3 1    11 2    22 1     0 0     0 0     0 0    6.078200    2.593100    9.352800     1XA   0  0.10000  0.10000 UNCH C7     10
   2    10 2    12 1    19 1     0 0     0 0     0 0    5.110900    3.309100   10.031200     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 1    20 1    23 2     0 0     0 0     0 0    4.141100    2.596900   10.742000     1XA   0 -0.15000 -0.15000 UNCH C9     12
  43     3 1     0 0     0 0     0 0     0 0     0 0    7.537300    3.926600    8.942100     1XA   0  0.40000  0.40000 UNCH H1     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   10.489100    1.894700    6.295100     1XA   0  0.15000  0.15000 UNCH H2     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   10.719800    1.894700    3.827700     1XA   0  0.15000  0.15000 UNCH H3     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.698500    1.894600    2.388700     1XA   0  0.15000  0.15000 UNCH H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.440800    1.894500    3.419000     1XA   0  0.15000  0.15000 UNCH H5     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.202400    1.894500    5.887600     1XA   0  0.15000  0.15000 UNCH H6     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.093900    4.393000   10.008600     1XA   0  0.15000  0.15000 UNCH H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.369700    3.134400   11.288800     1XA   0  0.15000  0.15000 UNCH H8     20
  25     1 1    22 1    24 1     0 0     0 0     0 0    7.094300    0.673000    8.532700     1XA   0 -0.77600 -0.77600 UNCH N1B    21
   2    10 1    21 1    25 2     0 0     0 0     0 0    6.078300    1.196000    9.352800     1XA   0  0.10000  0.10000 UNCH C7B    22
   2    12 2    25 1    26 1     0 0     0 0     0 0    4.141100    1.192100   10.742000     1XA   0 -0.15000 -0.15000 UNCH C9B    23
  43    21 1     0 0     0 0     0 0     0 0     0 0    7.537400   -0.137400    8.942100     1XA   0  0.40000  0.40000 UNCH H1B    24
   2    22 2    23 1    27 1     0 0     0 0     0 0    5.111000    0.479900   10.031200     1XA   0 -0.15000 -0.15000 UNCH C8B    25
  41    23 1     0 0     0 0     0 0     0 0     0 0    3.369800    0.654500   11.288800     1XA   0  0.15000  0.15000 UNCH H8B    26
  41    25 1     0 0     0 0     0 0     0 0     0 0    5.094000   -0.603900   10.008600     1XA   0  0.15000  0.15000 UNCH H7B    27
   30    [JECVES,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1     9 1     0 0     0 0     0 0    2.159400    2.274400    8.081100     1XA   0  0.04760  0.04760 UNCH N1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0    3.158600    2.283900    9.017900     1XA   0  0.26650  0.26650 UNCH C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    2.749800    2.762400   10.178000     1XA   0 -0.56530 -0.56530 UNCH N2      3
   2     3 1     5 2    17 1     0 0     0 0     0 0    1.428200    3.069400    9.988600     1XA   0  0.07720  0.07720 UNCH C2      4
   2     1 1     4 2    18 1     0 0     0 0     0 0    1.037900    2.776400    8.702500     1XA   0 -0.30160 -0.30160 UNCH C3      5
  31     2 1     7 1     8 2     0 0     0 0     0 0    4.504700    1.845300    8.782300     1XA   0  0.96000  0.96000 UNCH N3      6
  18     6 1     0 0     0 0     0 0     0 0     0 0    4.963800    2.028700    7.646700     1XA   0 -0.52000 -0.52000 UNCH O1      7
  15     6 2     0 0     0 0     0 0     0 0     0 0    5.106800    1.320900    9.727000     1XA   0 -0.52000 -0.52000 UNCH O2      8
   3     1 1    10 1    19 1    20 1     0 0     0 0    2.175200    1.759800    6.719200     1XA   0  0.25560  0.25560 UNCH C4      9
   3     9 1    11 1    12 1    21 1     0 0     0 0    2.544500    2.827600    5.677500     1XA   0  0.28000  0.28000 UNCH C5     10
  16    10 1    22 1     0 0     0 0     0 0     0 0    1.541700    3.857100    5.650100     1XA   0 -0.68000 -0.68000 UNCH O3     11
   3    10 1    13 1    23 1    24 1     0 0     0 0    2.626200    2.227000    4.260100     1XA   0  0.27000  0.27000 UNCH C6     12
  26    12 1    14 1    15 1     0 0     0 0     0 0    3.607000    1.139800    4.180100     1XA   0 -0.58600 -0.58600 UNCH N4     13
   3    13 1    15 1    25 1    26 1     0 0     0 0    4.021100    0.836600    2.811700     1XA   0 -0.04200 -0.04200 UNCH C7     14
   3    13 1    14 1    16 1    27 1     0 0     0 0    4.934700    1.577800    3.759900     1XA   0 -0.03700 -0.03700 UNCH C8     15
   3    15 1    28 1    29 1    30 1     0 0     0 0    6.132700    0.897900    4.328000     1XA   0  0.09500  0.09500 UNCH C9     16
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.824800    3.480500   10.789000     1XA   0  0.15000  0.15000 UNCH H1     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.086300    2.870100    8.194800     1XA   0  0.15000  0.15000 UNCH H2     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.852600    0.900500    6.703600     1XA   0  0.00000  0.00000 UNCH H3     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.165100    1.377700    6.523200     1XA   0  0.00000  0.00000 UNCH H4     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.496100    3.312000    5.923000     1XA   0  0.00000  0.00000 UNCH H5     21
  42    11 1     0 0     0 0     0 0     0 0     0 0    1.690000    4.435000    6.420500     1XA   0  0.40000  0.40000 UNCH H6     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.818600    3.038800    3.543900     1XA   0  0.00000  0.00000 UNCH H7     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.639700    1.831300    3.984200     1XA   0  0.00000  0.00000 UNCH H8     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.566400    1.385800    1.996000     1XA   0  0.10000  0.10000 UNCH H9     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.224700   -0.207000    2.602800     1XA   0  0.10000  0.10000 UNCH H10    26
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.110100    2.633000    3.584000     1XA   0  0.10000  0.10000 UNCH H11    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.451300    1.399200    5.247000     1XA   0  0.00000  0.00000 UNCH H12    28
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.941900   -0.154700    4.562900     1XA   0  0.00000  0.00000 UNCH H13    29
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.961600    0.941900    3.614500     1XA   0  0.00000  0.00000 UNCH H14    30
   24    [JECVUI,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1    14 1    15 1    16 1     0 0     0 0    5.440400    1.117600    9.521100     1XA   0  0.06100  0.06100 UNCH C1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    4.583700    1.286100    8.290300     1XA   0  0.56900  0.56900 UNCH C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    3.557600    0.614100    8.149700     1XA   0 -0.57000 -0.57000 UNCH O1      3
  25     2 1     5 1    10 1     0 0     0 0     0 0    4.991400    2.257500    7.392500     1XA   0 -0.08450 -0.08450 UNCH N1      4
  16     4 1     6 1     0 0     0 0     0 0     0 0    6.198100    2.941600    7.682000     1XA   0 -0.18550 -0.18550 UNCH O2      5
   2     5 1     7 2     8 1     0 0     0 0     0 0    5.960100    4.174700    8.219300     1XA   0  0.78000  0.78000 UNCH C3      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    4.865500    4.575400    8.589100     1XA   0 -0.57000 -0.57000 UNCH O3      7
  25     6 1     9 1    17 1     0 0     0 0     0 0    7.127500    4.880000    8.297800     1XA   0 -0.73010 -0.73010 UNCH N2      8
   3     8 1    18 1    19 1    20 1     0 0     0 0    7.133200    6.272400    8.657300     1XA   0  0.30010  0.30010 UNCH C4      9
   2     4 1    11 2    12 1     0 0     0 0     0 0    4.589200    2.445300    6.067300     1XA   0  0.69000  0.69000 UNCH C5     10
  15    10 2     0 0     0 0     0 0     0 0     0 0    5.190500    3.176600    5.278800     1XA   0 -0.57000 -0.57000 UNCH O4     11
  25    10 1    13 1    21 1     0 0     0 0     0 0    3.486700    1.714600    5.687400     1XA   0 -0.73010 -0.73010 UNCH N3     12
   3    12 1    22 1    23 1    24 1     0 0     0 0    2.871400    1.880300    4.397800     1XA   0  0.30010  0.30010 UNCH C6     13
  41     1 1     0 0     0 0     0 0     0 0     0 0    5.093000    0.247800   10.087000     1XA   0  0.00000  0.00000 UNCH H1     14
  41     1 1     0 0     0 0     0 0     0 0     0 0    6.482800    0.942400    9.241600     1XA   0  0.00000  0.00000 UNCH H2     15
  41     1 1     0 0     0 0     0 0     0 0     0 0    5.360500    2.002200   10.157700     1XA   0  0.00000  0.00000 UNCH H3     16
  43     8 1     0 0     0 0     0 0     0 0     0 0    7.900600    4.503000    7.766200     1XA   0  0.37000  0.37000 UNCH H4     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.151200    6.556700    8.932900     1XA   0  0.00000  0.00000 UNCH H5     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.805300    6.858700    7.794800     1XA   0  0.00000  0.00000 UNCH H6     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.454800    6.450700    9.496000     1XA   0  0.00000  0.00000 UNCH H7     20
  43    12 1     0 0     0 0     0 0     0 0     0 0    2.961000    1.255900    6.429600     1XA   0  0.37000  0.37000 UNCH H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.227900    1.018700    4.206000     1XA   0  0.00000  0.00000 UNCH H9     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.272300    2.794500    4.411000     1XA   0  0.00000  0.00000 UNCH H10    23
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.634700    1.957100    3.618900     1XA   0  0.00000  0.00000 UNCH H11    24
   40    [JECYIZ,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53    16 1     4 1     3 1     2 2     0 0     0 0    2.530400    5.062400    5.475200     1XA   0  1.23580  1.23580 JECY P1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.531400    4.113000    4.883400     1XA   0 -0.70000 -0.70000 JECY O1      2
  25     1 1    15 1     8 1     0 0     0 0     0 0    2.171500    6.690500    5.290700     1XA   0 -0.80790 -0.80790 JECY N1      3
  25     1 1    14 1    13 1     0 0     0 0     0 0    2.619700    5.055100    7.137700     1XA   0 -0.80790 -0.80790 JECY N2      4
  25    16 1     6 2     0 0     0 0     0 0     0 0    4.688800    3.472600    5.050600     1XA   0 -0.56390 -0.56390 JECY N3      5
 204     5 2     7 2     0 0     0 0     0 0     0 0    4.039500    2.525100    4.564000     1XA   0  0.68790  0.68790 JECY N4      6
 201     6 2     0 0     0 0     0 0     0 0     0 0    3.485800    1.637300    4.114800     1XA   0 -0.37000 -0.37000 JECY N5      7
   3     3 1    19 1    13 1     9 1     0 0     0 0    1.833200    7.221800    6.626700     1XA   0  0.27000  0.27000 JECY C1      8
   3     8 1    21 1    20 1    10 1     0 0     0 0    2.026600    8.724100    6.824300     1XA   0  0.00000  0.00000 JECY C2      9
   3     9 1    23 1    22 1    11 1     0 0     0 0    1.714600    9.102800    8.276400     1XA   0  0.00000  0.00000 JECY C3     10
   3    10 1    25 1    24 1    12 1     0 0     0 0    2.503900    8.268400    9.289100     1XA   0  0.00000  0.00000 JECY C4     11
   3    11 1    27 1    26 1    13 1     0 0     0 0    2.387200    6.760700    9.036800     1XA   0  0.00000  0.00000 JECY C5     12
   3     4 1     8 1    12 1    28 1     0 0     0 0    2.768200    6.444200    7.591200     1XA   0  0.27000  0.27000 JECY C6     13
   3     4 1    31 1    30 1    29 1     0 0     0 0    3.459500    4.109400    7.841400     1XA   0  0.27000  0.27000 JECY C7     14
   3     3 1    34 1    33 1    32 1     0 0     0 0    1.153200    7.027600    4.303900     1XA   0  0.27000  0.27000 JECY C8     15
   3     1 1     5 1    35 1    17 1     0 0     0 0    4.207700    4.847200    4.767000     1XA   0  0.24600  0.24600 JECY C9     16
   3    16 1    37 1    36 1    18 1     0 0     0 0    4.281900    5.159300    3.267800     1XA   0  0.00000  0.00000 JECY C10    17
   3    17 1    40 1    39 1    38 1     0 0     0 0    5.696700    5.074700    2.714000     1XA   0  0.00000  0.00000 JECY C11    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.789900    6.959500    6.861600     1XA   0  0.00000  0.00000 JECY H1     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.057600    9.011900    6.583100     1XA   0  0.00000  0.00000 JECY H2     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.369400    9.293500    6.158100     1XA   0  0.00000  0.00000 JECY H3     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.927500   10.166500    8.432200     1XA   0  0.00000  0.00000 JECY H4     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.641700    8.964300    8.459900     1XA   0  0.00000  0.00000 JECY H5     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.561200    8.558200    9.242100     1XA   0  0.00000  0.00000 JECY H6     24
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.157700    8.498500   10.303100     1XA   0  0.00000  0.00000 JECY H7     25
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.043200    6.232900    9.737600     1XA   0  0.00000  0.00000 JECY H8     26
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.361200    6.431500    9.243500     1XA   0  0.00000  0.00000 JECY H9     27
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.808700    6.759200    7.420900     1XA   0  0.00000  0.00000 JECY H10    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.229400    4.088000    8.911000     1XA   0  0.00000  0.00000 JECY H11    29
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.278200    3.096000    7.469900     1XA   0  0.00000  0.00000 JECY H12    30
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.522900    4.337600    7.719900     1XA   0  0.00000  0.00000 JECY H13    31
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.172300    6.623400    4.575600     1XA   0  0.00000  0.00000 JECY H14    32
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.065300    8.110500    4.175100     1XA   0  0.00000  0.00000 JECY H15    33
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.427000    6.615000    3.327500     1XA   0  0.00000  0.00000 JECY H16    34
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.868000    5.540200    5.301900     1XA   0  0.00000  0.00000 JECY H17    35
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.626600    4.486400    2.703000     1XA   0  0.00000  0.00000 JECY H18    36
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.903600    6.172600    3.093400     1XA   0  0.00000  0.00000 JECY H19    37
  41    18 1     0 0     0 0     0 0     0 0     0 0    6.369200    5.749700    3.252800     1XA   0  0.00000  0.00000 JECY H20    38
  41    18 1     0 0     0 0     0 0     0 0     0 0    5.704600    5.361500    1.657600     1XA   0  0.00000  0.00000 JECY H21    39
  41    18 1     0 0     0 0     0 0     0 0     0 0    6.096200    4.058700    2.787100     1XA   0  0.00000  0.00000 JECY H22    40
   36    [JEFRAN,36,36,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    0.968100    2.439700    6.313700     1XA   0 -0.28200 -0.28200 JEDY S1      1
  49    12 2     0 0     0 0     0 0     0 0     0 0   -3.813400    3.000200    7.761700     1XA   0 -0.38000 -0.38000 JEDY S2      2
  25     9 2    11 1     0 0     0 0     0 0     0 0   -0.771200    0.736500    5.218400     1XA   0 -0.66100 -0.66100 JEDY N1      3
  25    10 2    11 1     0 0     0 0     0 0     0 0   -1.407100    3.032100    5.248200     1XA   0 -0.66100 -0.66100 JEDY N2      4
  25    11 2    12 1     0 0     0 0     0 0     0 0   -2.810300    1.323800    5.936500     1XA   0 -0.66100 -0.66100 JEDY N3      5
  25    12 1    13 1    14 1     0 0     0 0     0 0   -4.690300    2.528500    5.209500     1XA   0 -0.66020 -0.66020 JEDY N4      6
  25     9 1    15 1    16 1     0 0     0 0     0 0    1.441100   -0.024000    5.304400     1XA   0 -0.78820 -0.78820 JEDY N5      7
  25    10 1    17 1    18 1     0 0     0 0     0 0    0.097400    4.817500    5.372400     1XA   0 -0.78820 -0.78820 JEDY N6      8
   2     1 1     3 2     7 1     0 0     0 0     0 0    0.463900    0.942900    5.543300     1XA   0  0.64100  0.64100 JEDY C1      9
   2     1 1     4 2     8 1     0 0     0 0     0 0   -0.236200    3.479800    5.569800     1XA   0  0.64100  0.64100 JEDY C2     10
   2     3 1     4 1     5 2     0 0     0 0     0 0   -1.662800    1.721300    5.495600     1XA   0  0.87200  0.87200 JEDY C3     11
   2     2 2     5 1     6 1     0 0     0 0     0 0   -3.750500    2.277700    6.226500     1XA   0  0.65100  0.65100 JEDY C4     12
   3     6 1    19 1    20 1    21 1     0 0     0 0   -5.600800    3.668000    5.243700     1XA   0  0.30010  0.30010 JEDY C5     13
   3     6 1    22 1    23 1    24 1     0 0     0 0   -4.545500    1.896400    3.904000     1XA   0  0.30010  0.30010 JEDY C6     14
   3     7 1    25 1    26 1    27 1     0 0     0 0    1.009600   -1.330600    4.806700     1XA   0  0.36910  0.36910 JEDY C7     15
   3     7 1    28 1    29 1    30 1     0 0     0 0    2.732100   -0.029000    5.984300     1XA   0  0.36910  0.36910 JEDY C8     16
   3     8 1    31 1    32 1    33 1     0 0     0 0   -0.870400    5.696400    4.721300     1XA   0  0.36910  0.36910 JEDY C9     17
   3     8 1    34 1    35 1    36 1     0 0     0 0    1.464400    5.319100    5.421900     1XA   0  0.36910  0.36910 JEDY C10    18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.902200    3.935900    6.257500     1XA   0  0.00000  0.00000 JEDY H1     19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.100300    4.523900    4.780600     1XA   0  0.00000  0.00000 JEDY H2     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.507000    3.426600    4.679700     1XA   0  0.00000  0.00000 JEDY H3     21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.092200    0.904700    3.976800     1XA   0  0.00000  0.00000 JEDY H4     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -3.918900    2.535100    3.274300     1XA   0  0.00000  0.00000 JEDY H5     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.530900    1.780700    3.442800     1XA   0  0.00000  0.00000 JEDY H6     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.857300   -1.913800    4.431100     1XA   0  0.00000  0.00000 JEDY H7     25
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.525200   -1.901400    5.605900     1XA   0  0.00000  0.00000 JEDY H8     26
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.310200   -1.225200    3.970200     1XA   0  0.00000  0.00000 JEDY H9     27
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.292800    0.888100    5.776900     1XA   0  0.00000  0.00000 JEDY H10    28
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.364200   -0.857000    5.644600     1XA   0  0.00000  0.00000 JEDY H11    29
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.597400   -0.136400    7.065800     1XA   0  0.00000  0.00000 JEDY H12    30
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.892500    5.502800    3.643900     1XA   0  0.00000  0.00000 JEDY H13    31
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.622900    6.752000    4.876800     1XA   0  0.00000  0.00000 JEDY H14    32
  41    17 1     0 0     0 0     0 0     0 0     0 0   -1.877200    5.550500    5.128000     1XA   0  0.00000  0.00000 JEDY H15    33
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.085600    4.817700    4.672000     1XA   0  0.00000  0.00000 JEDY H16    34
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.902000    5.169600    6.414200     1XA   0  0.00000  0.00000 JEDY H17    35
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.512900    6.394800    5.220000     1XA   0  0.00000  0.00000 JEDY H18    36
   22    [JEHCUU01,22,22,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    2.396300    0.610400    8.033500     1XA   0 -0.62000 -0.62000 JEHC N1      1
   2     1 1    10 1     3 2     0 0     0 0     0 0    3.520900    0.526100    8.762500     1XA   0  0.72000  0.72000 JEHC C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    4.776400    0.721700    8.333800     1XA   0 -0.56700 -0.56700 JEHC N2      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    4.819400    1.062700    7.037000     1XA   0  0.10540  0.10540 JEHC C2      4
   2     4 2     7 1     6 1     0 0     0 0     0 0    3.749900    1.202800    6.168900     1XA   0  0.22720  0.22720 JEHC C3      5
   2     1 2     5 1    11 1     0 0     0 0     0 0    2.492000    0.960200    6.723100     1XA   0  0.39250  0.39250 JEHC C4      6
  25     5 1     8 2     0 0     0 0     0 0     0 0    4.191400    1.560800    4.910600     1XA   0 -0.56530 -0.56530 JEHC N3      7
   2     7 2    18 1     9 1     0 0     0 0     0 0    5.501400    1.640100    5.018300     1XA   0  0.03650  0.03650 JEHC C5      8
  25     4 1     8 1    13 1     0 0     0 0     0 0    5.923500    1.347600    6.284800     1XA   0  0.04760  0.04760 JEHC N4      9
  25     2 1    15 1    14 1     0 0     0 0     0 0    3.367900    0.154800   10.083900     1XA   0 -0.90000 -0.90000 JEHC N5     10
  16     6 1    12 1     0 0     0 0     0 0     0 0    1.355100    1.062300    5.944200     1XA   0 -0.36250 -0.36250 JEHC O1     11
   3    11 1    22 1    17 1    16 1     0 0     0 0    0.154300    0.868100    6.680500     1XA   0  0.28000  0.28000 JEHC C6     12
   3     9 1    21 1    20 1    19 1     0 0     0 0    7.282700    1.342000    6.755400     1XA   0  0.25560  0.25560 JEHC C7     13
  43    10 1     0 0     0 0     0 0     0 0     0 0    4.212100   -0.286100   10.419800     1XA   0  0.40000  0.40000 JEHC H1     14
  43    10 1     0 0     0 0     0 0     0 0     0 0    2.501000   -0.351300   10.198800     1XA   0  0.40000  0.40000 JEHC H2     15
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.048200    1.616400    7.473700     1XA   0  0.00000  0.00000 JEHC H4     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.098900   -0.147200    7.088100     1XA   0  0.00000  0.00000 JEHC H5     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.180500    1.903000    4.217000     1XA   0  0.15000  0.15000 JEHC H6     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.955100    1.611200    5.936800     1XA   0  0.00000  0.00000 JEHC H7     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.374500    2.071600    7.564000     1XA   0  0.00000  0.00000 JEHC H8     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.522400    0.338300    7.115500     1XA   0  0.00000  0.00000 JEHC H9     21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.685100    0.994900    5.989900     1XA   0  0.00000  0.00000 JEHC H3     22
   20    [JEHXOJ,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     4 1     6 1     0 0     0 0    2.404600    9.002100   11.898700     1XA   0  1.44700  1.44700 JEHX S2      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.211400    8.294400   12.863100     1XA   0 -0.65000 -0.65000 JEHX O4      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.074400    8.561700   11.527300     1XA   0 -0.65000 -0.65000 JEHX O5      3
  25     1 1     5 1    12 1     0 0     0 0     0 0    3.300800    8.876000   10.407100     1XA   0 -0.39300 -0.39300 JEHX N1      4
  32     4 1    13 1    14 1    15 1     0 0     0 0    2.792600    7.861400    9.569000     1XA   0 -0.51500 -0.51500 JEHX N2      5
   2     1 1     7 2    11 1     0 0     0 0     0 0    2.431100   10.735000   12.192800     1XA   0 -0.00900 -0.00900 JEHX C7      6
   2     6 2     8 1    16 1     0 0     0 0     0 0    3.434900   11.281700   12.998200     1XA   0 -0.15000 -0.15000 JEHX C8      7
   2     7 1     9 2    17 1     0 0     0 0     0 0    3.448600   12.656000   13.235100     1XA   0 -0.15000 -0.15000 JEHX C9      8
   2     8 2    10 1    18 1     0 0     0 0     0 0    2.461100   13.471100   12.680200     1XA   0 -0.15000 -0.15000 JEHX C10     9
   2     9 1    11 2    19 1     0 0     0 0     0 0    1.450300   12.916800   11.893600     1XA   0 -0.15000 -0.15000 JEHX C11    10
   2     6 1    10 2    20 1     0 0     0 0     0 0    1.427600   11.543700   11.650500     1XA   0 -0.15000 -0.15000 JEHX C12    11
  43     4 1     0 0     0 0     0 0     0 0     0 0    4.295700    8.744600   10.660900     1XA   0  0.42000  0.42000 JEHX H1     12
  44     5 1     0 0     0 0     0 0     0 0     0 0    3.035200    6.919400    9.922100     1XA   0  0.45000  0.45000 JEHX H2     13
  44     5 1     0 0     0 0     0 0     0 0     0 0    1.749600    7.911300    9.588700     1XA   0  0.45000  0.45000 JEHX H3     14
  44     5 1     0 0     0 0     0 0     0 0     0 0    3.106400    7.975100    8.593800     1XA   0  0.45000  0.45000 JEHX H4     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.199300   10.658900   13.458800     1XA   0  0.15000  0.15000 JEHX H10    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.220300   13.096400   13.864200     1XA   0  0.15000  0.15000 JEHX H11    17
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.470200   14.542300   12.875400     1XA   0  0.15000  0.15000 JEHX H12    18
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.673900   13.560000   11.482800     1XA   0  0.15000  0.15000 JEHX H13    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.620000   11.126200   11.053300     1XA   0  0.15000  0.15000 JEHX H14    20
   22    [JELKUG,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     3 1     0 0     0 0     0 0     0 0     0 0   -0.627000    2.613000    5.686700     1XA   0 -0.31600 -0.31600 UNCH CL1     1
  57     3 1     0 0     0 0     0 0     0 0     0 0   -2.091100   -0.165000    5.402700     1XA   0 -0.31600 -0.31600 UNCH CL2     2
  53     1 1     2 1     4 1     6 1     0 0     0 0   -0.756400    0.808000    6.545800     1XA   0  1.33200  1.33200 UNCH P1      3
  18     3 1     0 0     0 0     0 0     0 0     0 0    0.566800    0.097100    6.563100     1XA   0 -0.70000 -0.70000 UNCH O1      4
  16     6 1    12 1     0 0     0 0     0 0     0 0   -2.854500    1.609200    7.986900     1XA   0 -0.68000 -0.68000 UNCH O2      5
   3     3 1     5 1     7 1    11 1     0 0     0 0   -1.555800    1.007800    8.180800     1XA   0  0.28000  0.28000 UNCH C1      6
   3     6 1     8 1    13 1    14 1     0 0     0 0   -1.746600   -0.354900    8.872200     1XA   0  0.00000  0.00000 UNCH C2      7
   3     7 1     9 1    15 1    16 1     0 0     0 0   -2.319000   -0.230000   10.283100     1XA   0  0.00000  0.00000 UNCH C3      8
   3     8 1    10 1    17 1    18 1     0 0     0 0   -1.477100    0.700000   11.148300     1XA   0  0.00000  0.00000 UNCH C4      9
   3     9 1    11 1    19 1    20 1     0 0     0 0   -1.306600    2.065900   10.494500     1XA   0  0.00000  0.00000 UNCH C5     10
   3     6 1    10 1    21 1    22 1     0 0     0 0   -0.736800    1.948000    9.081400     1XA   0  0.00000  0.00000 UNCH C6     11
  42     5 1     0 0     0 0     0 0     0 0     0 0   -3.417200    0.985700    7.490000     1XA   0  0.40000  0.40000 UNCH H1     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.784100   -0.879200    8.916300     1XA   0  0.00000  0.00000 UNCH H2     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.422400   -0.985200    8.282800     1XA   0  0.00000  0.00000 UNCH H3     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.348200    0.145800   10.233400     1XA   0  0.00000  0.00000 UNCH H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.366300   -1.221300   10.748100     1XA   0  0.00000  0.00000 UNCH H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.491100    0.249800   11.316800     1XA   0  0.00000  0.00000 UNCH H6     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.947100    0.816800   12.131300     1XA   0  0.00000  0.00000 UNCH H7     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.641600    2.685600   11.106700     1XA   0  0.00000  0.00000 UNCH H8     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.275200    2.579500   10.461000     1XA   0  0.00000  0.00000 UNCH H9     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.703900    2.952300    8.643700     1XA   0  0.00000  0.00000 UNCH H10    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.298900    1.590700    9.135300     1XA   0  0.00000  0.00000 UNCH H11    22
   24    [JELREX,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     2 1     0 0     0 0     0 0     0 0     0 0    2.087900    1.826700   14.593300     1XA   0 -0.63300 -0.63300 JELR O1      1
  31     1 1    10 1     3 2     0 0     0 0     0 0    3.156000    1.363900   14.089800     1XA   0  0.65700  0.65700 JELR N1      2
   2     2 2    13 1     4 1     0 0     0 0     0 0    3.306000    0.833000   12.907700     1XA   0 -0.08220 -0.08220 JELR C1      3
   2     3 1    11 1     5 2     0 0     0 0     0 0    4.744200    0.479500   12.717600     1XA   0  0.48380  0.48380 JELR C2      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    5.224800   -0.070200   11.757700     1XA   0 -0.57000 -0.57000 JELR O2      5
   2    18 1    11 1     7 2     0 0     0 0     0 0    6.735100    0.811100   14.334600     1XA   0 -0.15000 -0.15000 JELR C3      6
   2     6 2    19 1     8 1     0 0     0 0     0 0    7.041800    1.298700   15.608900     1XA   0 -0.15000 -0.15000 JELR C4      7
   2     7 1    20 1     9 2     0 0     0 0     0 0    6.036700    1.838200   16.441799     1XA   0 -0.15000 -0.15000 JELR C5      8
   2     8 2    21 1    10 1     0 0     0 0     0 0    4.705000    1.900600   16.017900     1XA   0 -0.15000 -0.15000 JELR C6      9
   2     2 1     9 1    11 2     0 0     0 0     0 0    4.427700    1.412300   14.756700     1XA   0 -0.02800 -0.02800 JELR C7     10
   2     4 1     6 1    10 2     0 0     0 0     0 0    5.416700    0.886800   13.941900     1XA   0  0.08620  0.08620 JELR C8     11
  25    17 1    13 2     0 0     0 0     0 0     0 0    2.497700    1.105800   10.716600     1XA   0 -0.62000 -0.62000 JELR N2     12
   2     3 1    12 2    14 1     0 0     0 0     0 0    2.267000    0.638600   11.952600     1XA   0  0.70620  0.70620 JELR C9     13
  25    13 1    15 2     0 0     0 0     0 0     0 0    1.173800   -0.019700   12.365800     1XA   0 -0.62000 -0.62000 JELR N3     14
   2    14 2    22 1    16 1     0 0     0 0     0 0    0.221900   -0.199600   11.432500     1XA   0  0.16000  0.16000 JELR C10    15
   2    15 1    23 1    17 2     0 0     0 0     0 0    0.340900    0.236500   10.132300     1XA   0 -0.15000 -0.15000 JELR C11    16
   2    12 1    16 2    24 1     0 0     0 0     0 0    1.514000    0.887900    9.825200     1XA   0  0.16000  0.16000 JELR C12    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.495800    0.392600   13.684400     1XA   0  0.15000  0.15000 JELR H1     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.069400    1.262700   15.966700     1XA   0  0.15000  0.15000 JELR H2     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.304500    2.210900   17.429300     1XA   0  0.15000  0.15000 JELR H3     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.925900    2.313900   16.651100     1XA   0  0.15000  0.15000 JELR H4     21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.667700   -0.723100   11.771200     1XA   0  0.15000  0.15000 JELR H5     22
  41    16 1     0 0     0 0     0 0     0 0     0 0   -0.437000    0.076500    9.398800     1XA   0  0.15000  0.15000 JELR H6     23
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.702700    1.264700    8.823800     1XA   0  0.15000  0.15000 JELR H7     24
   22    [JELRIB,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31    10 1     3 2     2 1     0 0     0 0     0 0    3.059800    6.088500   11.904000     1XA   0  0.65700  0.65700 JELR N1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0    3.780200    5.092700   12.213100     1XA   0 -0.63300 -0.63300 JELR O1      2
   2     1 2    12 1     4 1     0 0     0 0     0 0    1.764500    6.175500   12.020900     1XA   0  0.00400  0.00400 JELR C1      3
   2     3 1    11 1     5 2     0 0     0 0     0 0    1.327400    7.505900   11.523900     1XA   0  0.48380  0.48380 JELR C2      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    0.183100    7.883500   11.481100     1XA   0 -0.57000 -0.57000 JELR O2      5
   2    16 1    11 1     7 2     0 0     0 0     0 0    2.746200    9.449000   10.574200     1XA   0 -0.15000 -0.15000 JELR C3      6
   2     6 2    17 1     8 1     0 0     0 0     0 0    4.069200    9.794900   10.281700     1XA   0 -0.15000 -0.15000 JELR C4      7
   2     7 1    18 1     9 2     0 0     0 0     0 0    5.128500    8.892800   10.526700     1XA   0 -0.15000 -0.15000 JELR C5      8
   2     8 2    19 1    10 1     0 0     0 0     0 0    4.887600    7.626000   11.069100     1XA   0 -0.15000 -0.15000 JELR C6      9
   2     1 1     9 1    11 2     0 0     0 0     0 0    3.574300    7.308400   11.349200     1XA   0 -0.02800 -0.02800 JELR C7     10
   2     4 1     6 1    10 2     0 0     0 0     0 0    2.537900    8.196700   11.108000     1XA   0  0.08620  0.08620 JELR C8     11
   2     3 1    14 1    13 2     0 0     0 0     0 0    1.001100    5.063500   12.575100     1XA   0  0.72000  0.72000 JELR C9     12
  15    12 2     0 0     0 0     0 0     0 0     0 0    0.765600    4.985200   13.763600     1XA   0 -0.57000 -0.57000 JELR O3     13
  16    12 1    15 1     0 0     0 0     0 0     0 0    0.630000    4.254300   11.569500     1XA   0 -0.43000 -0.43000 JELR O4     14
   3    14 1    22 1    21 1    20 1     0 0     0 0   -0.134500    3.129000   12.001500     1XA   0  0.28000  0.28000 JELR C10    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.923800   10.132300   10.390500     1XA   0  0.15000  0.15000 JELR H1     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.289500   10.774000    9.858700     1XA   0  0.15000  0.15000 JELR H2     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.148800    9.190800   10.289000     1XA   0  0.15000  0.15000 JELR H3     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.696900    6.927600   11.260500     1XA   0  0.15000  0.15000 JELR H4     19
  41    15 1     0 0     0 0     0 0     0 0     0 0   -1.069600    3.456900   12.466600     1XA   0  0.00000  0.00000 JELR H5     20
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.447100    2.512400   12.694300     1XA   0  0.00000  0.00000 JELR H6     21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.377700    2.526200   11.122200     1XA   0  0.00000  0.00000 JELR H7     22
   15    [JEMHIS,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 2     4 1     6 1     0 0     0 0   -2.004700    0.466700    5.919000     1XA   0  1.17120  1.17120 UNCH P1      1
  16     1 1    10 1     0 0     0 0     0 0     0 0   -0.519200   -0.090600    5.575100     1XA   0 -0.77120 -0.77120 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -2.473200   -0.417700    7.048400     1XA   0 -0.95000 -0.95000 UNCH O2      3
  18     1 1     0 0     0 0     0 0     0 0     0 0   -2.715500    0.513900    4.596700     1XA   0 -0.95000 -0.95000 UNCH O3      4
  56     6 1     0 0     0 0     0 0     0 0     0 0   -2.790400    2.776000    6.692800     1XA   0 -0.34000 -0.34000 UNCH F1      5
   3     1 1     5 1     7 1     9 1     0 0     0 0   -1.631400    2.076600    6.591600     1XA   0  0.68000  0.68000 UNCH C1      6
  56     6 1     0 0     0 0     0 0     0 0     0 0   -0.824400    2.738000    5.724900     1XA   0 -0.34000 -0.34000 UNCH F2      7
  32     9 1    11 1    12 1    13 1     0 0     0 0   -0.701000    3.380400    8.461800     1XA   0 -0.85300 -0.85300 UNCH N1      8
   3     6 1     8 1    14 1    15 1     0 0     0 0   -0.977400    1.986100    7.945400     1XA   0  0.50300  0.50300 UNCH C2      9
  42     2 1     0 0     0 0     0 0     0 0     0 0   -0.669200   -0.940200    5.113800     1XA   0  0.50000  0.50000 UNCH H1     10
  44     8 1     0 0     0 0     0 0     0 0     0 0   -0.259400    3.362800    9.385400     1XA   0  0.45000  0.45000 UNCH H2     11
  44     8 1     0 0     0 0     0 0     0 0     0 0   -1.589900    3.898400    8.513100     1XA   0  0.45000  0.45000 UNCH H3     12
  44     8 1     0 0     0 0     0 0     0 0     0 0   -0.096100    3.876600    7.792600     1XA   0  0.45000  0.45000 UNCH H4     13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.010000    1.479000    7.907000     1XA   0  0.00000  0.00000 UNCH H5     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.622400    1.515400    8.691500     1XA   0  0.00000  0.00000 UNCH H6     15
   24    [JEMWUT,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     7 1     2 1     0 0     0 0     0 0     0 0    1.628600    0.866300   -4.481500     1XA   0 -0.56000 -0.56000 JEMW O1      1
   3     1 1    22 1    21 1     3 1     0 0     0 0    1.941600    2.110800   -3.868500     1XA   0  0.28000  0.28000 JEMW C1      2
   3     2 1    24 1    23 1     4 1     0 0     0 0    1.080600    2.415100   -2.648500     1XA   0  0.28000  0.28000 JEMW C2      3
  16     3 1     5 1     0 0     0 0     0 0     0 0   -0.290100    2.092100   -2.904200     1XA   0 -0.35670 -0.35670 JEMW O2      4
   2     4 1     8 1     6 2     0 0     0 0     0 0   -0.652300    0.762200   -2.709200     1XA   0 -0.06150 -0.06150 JEMW C3      5
   2     5 2    10 1     7 1     0 0     0 0     0 0    0.183600   -0.287200   -2.933800     1XA   0 -0.27640 -0.27640 JEMW C4      6
   3     1 1     6 1    20 1    19 1     0 0     0 0    1.519100   -0.219100   -3.576500     1XA   0  1.09820  1.09820 JEMW C5      7
   3     5 1    12 1    11 1     9 1     0 0     0 0   -2.122600    0.635000   -2.283100     1XA   0  0.81820  0.81820 JEMW C6      8
   3     8 1    15 1    14 1    13 1     0 0     0 0   -2.352200    0.959400   -0.794500     1XA   0  1.02000  1.02000 JEMW C7      9
   3     6 1    18 1    17 1    16 1     0 0     0 0   -0.093100   -1.703700   -2.585600     1XA   0  1.15820  1.15820 JEMW C8     10
  56     8 1     0 0     0 0     0 0     0 0     0 0   -2.600000   -0.607700   -2.585500     1XA   0 -0.34000 -0.34000 JEMW F1     11
  56     8 1     0 0     0 0     0 0     0 0     0 0   -2.881100    1.479200   -3.051900     1XA   0 -0.34000 -0.34000 JEMW F2     12
  56     9 1     0 0     0 0     0 0     0 0     0 0   -3.653000    0.825900   -0.438100     1XA   0 -0.34000 -0.34000 JEMW F3     13
  56     9 1     0 0     0 0     0 0     0 0     0 0   -1.631000    0.147000    0.018900     1XA   0 -0.34000 -0.34000 JEMW F4     14
  56     9 1     0 0     0 0     0 0     0 0     0 0   -1.987200    2.230600   -0.486600     1XA   0 -0.34000 -0.34000 JEMW F5     15
  56    10 1     0 0     0 0     0 0     0 0     0 0   -0.938200   -1.803700   -1.527500     1XA   0 -0.34000 -0.34000 JEMW F6     16
  56    10 1     0 0     0 0     0 0     0 0     0 0    1.019900   -2.381000   -2.209400     1XA   0 -0.34000 -0.34000 JEMW F7     17
  56    10 1     0 0     0 0     0 0     0 0     0 0   -0.655500   -2.381100   -3.611500     1XA   0 -0.34000 -0.34000 JEMW F8     18
  56     7 1     0 0     0 0     0 0     0 0     0 0    1.788400   -1.323000   -4.315900     1XA   0 -0.34000 -0.34000 JEMW F9     19
  56     7 1     0 0     0 0     0 0     0 0     0 0    2.512300   -0.116200   -2.657700     1XA   0 -0.34000 -0.34000 JEMW F10    20
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.006300    2.142700   -3.612700     1XA   0  0.00000  0.00000 JEMW H1     21
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.768600    2.876700   -4.632100     1XA   0  0.00000  0.00000 JEMW H2     22
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.433100    1.894800   -1.749100     1XA   0  0.00000  0.00000 JEMW H3     23
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.136500    3.485900   -2.424000     1XA   0  0.00000  0.00000 JEMW H4     24
   25    [JESFES,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     8 1     9 1    10 1     0 0     0 0    0.000000    2.325300    6.296800     1XA   0  1.38800  1.38800 UNCH SI1     1
  26     1 1     3 1     4 1     0 0     0 0     0 0    1.152100    3.036700    5.365300     1XA   0 -0.97700 -0.97700 UNCH N1      2
  43     2 1     0 0     0 0     0 0     0 0     0 0    0.733000    3.881300    4.991100     1XA   0  0.36000  0.36000 UNCH H1      3
   3     2 1     5 1     6 1     7 1     0 0     0 0    1.969300    2.416000    4.342700     1XA   0  0.27000  0.27000 UNCH C1      4
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.542900    1.570700    4.739000     1XA   0  0.00000  0.00000 UNCH H2      5
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.691100    3.143500    3.956800     1XA   0  0.00000  0.00000 UNCH H3      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.366300    2.065300    3.497900     1XA   0  0.00000  0.00000 UNCH H4      7
  26     1 1    11 1    12 1     0 0     0 0     0 0    0.711400    1.173300    7.228400     1XA   0 -0.97700 -0.97700 UNCH N1K     8
  26     1 1    13 1    14 1     0 0     0 0     0 0   -1.151900    1.613900    5.365100     1XA   0 -0.97700 -0.97700 UNCH N1E     9
  26     1 1    15 1    16 1     0 0     0 0     0 0   -0.711500    3.477200    7.228300     1XA   0 -0.97700 -0.97700 UNCH N1N    10
  43     8 1     0 0     0 0     0 0     0 0     0 0    1.555900    1.592300    7.602700     1XA   0  0.36000  0.36000 UNCH H1K    11
   3     8 1    17 1    18 1    19 1     0 0     0 0    0.090500    0.356100    8.251000     1XA   0  0.27000  0.27000 UNCH C1K    12
  43     9 1     0 0     0 0     0 0     0 0     0 0   -0.732700    0.769300    4.990800     1XA   0  0.36000  0.36000 UNCH H1E    13
   3     9 1    20 1    21 1    22 1     0 0     0 0   -1.968900    2.234700    4.342300     1XA   0  0.27000  0.27000 UNCH C1E    14
  43    10 1     0 0     0 0     0 0     0 0     0 0   -1.556100    3.058100    7.602500     1XA   0  0.36000  0.36000 UNCH H1N    15
   3    10 1    23 1    24 1    25 1     0 0     0 0   -0.090800    4.294300    8.251100     1XA   0  0.27000  0.27000 UNCH C1N    16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.754800   -0.217500    7.854500     1XA   0  0.00000  0.00000 UNCH H2K    17
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.817900   -0.365700    8.637000     1XA   0  0.00000  0.00000 UNCH H3K    18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.260300    0.959100    9.095700     1XA   0  0.00000  0.00000 UNCH H4K    19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.542600    3.080000    4.738600     1XA   0  0.00000  0.00000 UNCH H2E    20
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.690600    1.507300    3.956200     1XA   0  0.00000  0.00000 UNCH H3E    21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.365700    2.585500    3.497700     1XA   0  0.00000  0.00000 UNCH H4E    22
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.754500    4.867900    7.854900     1XA   0  0.00000  0.00000 UNCH H2N    23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -0.818300    5.016000    8.637100     1XA   0  0.00000  0.00000 UNCH H3N    24
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.259900    3.691200    9.095800     1XA   0  0.00000  0.00000 UNCH H4N    25
   18    [JETJUN,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     8 1     7 2     6 1     3 1     0 0     0 0    6.950400    4.212800    3.860600     1XA   0  1.24240  1.24240 JETJ P1      1
  53    11 2    10 1     9 1     3 1     0 0     0 0    6.955000    3.986100    6.905800     1XA   0  1.17120  1.17120 JETJ P2      2
   3     1 1     2 1     5 1     4 1     0 0     0 0    7.977800    3.916800    5.339400     1XA   0  0.28000  0.28000 JETJ C1      3
   3     3 1    14 1    13 1    12 1     0 0     0 0    9.199200    4.820500    5.397500     1XA   0  0.00000  0.00000 JETJ C2      4
  16     3 1    18 1     0 0     0 0     0 0     0 0    8.476000    2.539900    5.320400     1XA   0 -0.68000 -0.68000 JETJ O1      5
  16     1 1    16 1     0 0     0 0     0 0     0 0    5.564000    3.416400    4.060500     1XA   0 -0.77120 -0.77120 JETJ O2      6
  15     1 2     0 0     0 0     0 0     0 0     0 0    6.764500    5.629300    3.405000     1XA   0 -0.70000 -0.70000 JETJ O3      7
  16     1 1    15 1     0 0     0 0     0 0     0 0    7.600200    3.325100    2.677100     1XA   0 -0.77120 -0.77120 JETJ O4      8
  18     2 1     0 0     0 0     0 0     0 0     0 0    5.518400    3.701000    6.540000     1XA   0 -0.95000 -0.95000 JETJ O5      9
  16     2 1    17 1     0 0     0 0     0 0     0 0    7.043000    5.524600    7.368200     1XA   0 -0.77120 -0.77120 JETJ O6     10
  15     2 2     0 0     0 0     0 0     0 0     0 0    7.672100    3.162300    7.943800     1XA   0 -0.95000 -0.95000 JETJ O7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    9.805400    4.602700    6.282700     1XA   0  0.00000  0.00000 JETJ H1     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    9.834000    4.666600    4.518700     1XA   0  0.00000  0.00000 JETJ H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.907400    5.874000    5.427400     1XA   0  0.00000  0.00000 JETJ H3     14
  42     8 1     0 0     0 0     0 0     0 0     0 0    7.085700    3.459900    1.863500     1XA   0  0.50000  0.50000 JETJ H4     15
  42     6 1     0 0     0 0     0 0     0 0     0 0    5.305300    3.410000    5.037700     1XA   0  0.50000  0.50000 JETJ H5     16
  42    10 1     0 0     0 0     0 0     0 0     0 0    6.548500    5.596700    8.203900     1XA   0  0.50000  0.50000 JETJ H6     17
  42     5 1     0 0     0 0     0 0     0 0     0 0    8.414600    2.264100    6.266900     1XA   0  0.40000  0.40000 JETJ H9     18
   26    [JEVXIR,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    20 1     4 1     0 0     0 0     0 0     0 0    1.087600    0.437400    6.008700     1XA   0 -0.37900 -0.37900 JEVX O1      1
  15     6 2     0 0     0 0     0 0     0 0     0 0   -2.423100    3.121000    3.962500     1XA   0 -0.57000 -0.57000 JEVX O2      2
  15    10 2     0 0     0 0     0 0     0 0     0 0    0.050100   -0.598200    2.342000     1XA   0 -0.57000 -0.57000 JEVX O3      3
  25     1 1    26 1    11 1     0 0     0 0     0 0    0.812100    0.613600    4.658100     1XA   0 -0.52100 -0.52100 JEVX N1      4
   2    11 2    10 1     6 1     0 0     0 0     0 0   -1.071800    1.299100    3.240300     1XA   0  0.02880  0.02880 JEVX C1      5
   2     2 2     5 1     7 1     0 0     0 0     0 0   -2.189000    2.273700    3.101800     1XA   0  0.49460  0.49460 JEVX C2      6
   3     6 1    21 1    14 1     8 1     0 0     0 0   -3.077200    2.160200    1.881900     1XA   0  0.06100  0.06100 JEVX C3      7
   3     7 1    13 1    12 1     9 1     0 0     0 0   -2.363300    1.586900    0.647600     1XA   0  0.00000  0.00000 JEVX C4      8
   3     8 1    22 1    15 1    10 1     0 0     0 0   -1.735500    0.227800    0.994200     1XA   0  0.06100  0.06100 JEVX C5      9
   2     3 2     5 1     9 1     0 0     0 0     0 0   -0.826500    0.257300    2.203900     1XA   0  0.49460  0.49460 JEVX C6     10
   2     4 1     5 2    16 1     0 0     0 0     0 0   -0.284700    1.379600    4.327200     1XA   0 -0.05000 -0.05000 JEVX C7     11
   3     8 1    24 1    23 1    17 1     0 0     0 0   -3.405000    1.376800   -0.468900     1XA   0  0.00000  0.00000 JEVX C8     12
   3     8 1    25 1    19 1    18 1     0 0     0 0   -1.296800    2.567900    0.121600     1XA   0  0.00000  0.00000 JEVX C9     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -3.464800    3.161000    1.653900     1XA   0  0.00000  0.00000 JEVX H1     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.148800   -0.137500    0.142100     1XA   0  0.00000  0.00000 JEVX H2     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.479300    2.132100    5.090800     1XA   0  0.15000  0.15000 JEVX H3     16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.941000    0.959500   -1.369800     1XA   0  0.00000  0.00000 JEVX H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.809100    2.171800   -0.776500     1XA   0  0.00000  0.00000 JEVX H5     18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.747600    3.530800   -0.145000     1XA   0  0.00000  0.00000 JEVX H6     19
  42     1 1     0 0     0 0     0 0     0 0     0 0    1.969900    0.842800    6.108600     1XA   0  0.40000  0.40000 JEVX H7     20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -3.930400    1.531000    2.164900     1XA   0  0.00000  0.00000 JEVX H8     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.515500   -0.515300    1.203000     1XA   0  0.00000  0.00000 JEVX H9     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.883500    2.322800   -0.747000     1XA   0  0.00000  0.00000 JEVX H10    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.194600    0.686200   -0.151800     1XA   0  0.00000  0.00000 JEVX H11    24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.511900    2.767200    0.857700     1XA   0  0.00000  0.00000 JEVX H12    25
  43     4 1     0 0     0 0     0 0     0 0     0 0    0.890400   -0.245600    4.091000     1XA   0  0.40000  0.40000 JEVX H13    26
   38    [JEWFAS,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     4 1     5 2     6 1     7 1     0 0     0 0   -2.048300    0.953800    7.230200     1XA   0  1.50700  1.50700 UNCH P1      1
  57    13 1     0 0     0 0     0 0     0 0     0 0   -0.564500   -2.956600    9.823800     1XA   0 -0.29000 -0.29000 UNCH CL1     2
  57    15 1     0 0     0 0     0 0     0 0     0 0   -2.021500   -1.387900    2.971700     1XA   0 -0.29000 -0.29000 UNCH CL2     3
  16     1 1    11 1     0 0     0 0     0 0     0 0   -0.452600    1.079100    7.423900     1XA   0 -0.55120 -0.55120 UNCH O1      4
  15     1 2     0 0     0 0     0 0     0 0     0 0   -2.539900    1.896100    6.177000     1XA   0 -0.70000 -0.70000 UNCH O2      5
  25     1 1     9 1    21 1     0 0     0 0     0 0   -2.635700    1.291200    8.717100     1XA   0 -0.89790 -0.89790 UNCH N1      6
  25     1 1    12 1    14 1     0 0     0 0     0 0   -2.358200   -0.638200    6.981300     1XA   0 -0.80790 -0.80790 UNCH N2      7
  25    16 2    20 1     0 0     0 0     0 0     0 0   -3.823000    4.304900   12.201100     1XA   0 -0.62000 -0.62000 UNCH N3      8
   3     6 1    10 1    17 1    22 1     0 0     0 0   -2.146300    2.546800    9.285800     1XA   0  0.41350  0.41350 UNCH C1      9
   3     9 1    11 1    23 1    24 1     0 0     0 0   -0.606500    2.550200    9.333600     1XA   0  0.00000  0.00000 UNCH C2     10
   3     4 1    10 1    25 1    26 1     0 0     0 0   -0.002700    2.316800    7.952400     1XA   0  0.28000  0.28000 UNCH C3     11
   3     7 1    13 1    27 1    28 1     0 0     0 0   -1.511000   -1.662300    7.618400     1XA   0  0.27000  0.27000 UNCH C4     12
   3     2 1    12 1    29 1    30 1     0 0     0 0   -1.474100   -1.578600    9.147800     1XA   0  0.29000  0.29000 UNCH C5     13
   3     7 1    15 1    31 1    32 1     0 0     0 0   -2.677300   -1.019300    5.590900     1XA   0  0.27000  0.27000 UNCH C6     14
   3     3 1    14 1    33 1    34 1     0 0     0 0   -1.515600   -0.873100    4.601100     1XA   0  0.29000  0.29000 UNCH C7     15
   2     8 2    17 1    35 1     0 0     0 0     0 0   -3.299900    4.006300   10.990400     1XA   0  0.16000  0.16000 UNCH C8     16
   2     9 1    16 1    18 2     0 0     0 0     0 0   -2.723000    2.780900   10.663600     1XA   0 -0.14350 -0.14350 UNCH C9     17
   2    17 2    19 1    36 1     0 0     0 0     0 0   -2.686800    1.808500   11.670400     1XA   0 -0.15000 -0.15000 UNCH C10    18
   2    18 1    20 2    37 1     0 0     0 0     0 0   -3.219400    2.086900   12.925900     1XA   0 -0.15000 -0.15000 UNCH C11    19
   2     8 1    19 2    38 1     0 0     0 0     0 0   -3.771800    3.337500   13.140700     1XA   0  0.16000  0.16000 UNCH C12    20
  43     6 1     0 0     0 0     0 0     0 0     0 0   -3.649900    1.326100    8.688900     1XA   0  0.36000  0.36000 UNCH H1     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.474100    3.362500    8.627600     1XA   0  0.00000  0.00000 UNCH H2     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.241600    3.504100    9.733300     1XA   0  0.00000  0.00000 UNCH H3     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.252300    1.761600   10.010700     1XA   0  0.00000  0.00000 UNCH H4     24
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.088600    2.277400    8.022700     1XA   0  0.00000  0.00000 UNCH H5     25
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.264200    3.125100    7.261000     1XA   0  0.00000  0.00000 UNCH H6     26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.488200   -1.598200    7.228200     1XA   0  0.00000  0.00000 UNCH H7     27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.891500   -2.657800    7.354900     1XA   0  0.00000  0.00000 UNCH H8     28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -2.481800   -1.612500    9.572500     1XA   0  0.00000  0.00000 UNCH H9     29
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.968000   -0.675700    9.494600     1XA   0  0.00000  0.00000 UNCH H10    30
  41    14 1     0 0     0 0     0 0     0 0     0 0   -3.059800   -2.048200    5.571100     1XA   0  0.00000  0.00000 UNCH H11    31
  41    14 1     0 0     0 0     0 0     0 0     0 0   -3.518900   -0.401100    5.253000     1XA   0  0.00000  0.00000 UNCH H12    32
  41    15 1     0 0     0 0     0 0     0 0     0 0   -1.174200    0.162800    4.526000     1XA   0  0.00000  0.00000 UNCH H13    33
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.665400   -1.499600    4.884200     1XA   0  0.00000  0.00000 UNCH H14    34
  41    16 1     0 0     0 0     0 0     0 0     0 0   -3.362200    4.815400   10.266600     1XA   0  0.15000  0.15000 UNCH H15    35
  41    18 1     0 0     0 0     0 0     0 0     0 0   -2.246500    0.832600   11.481200     1XA   0  0.15000  0.15000 UNCH H16    36
  41    19 1     0 0     0 0     0 0     0 0     0 0   -3.203200    1.346200   13.717500     1XA   0  0.15000  0.15000 UNCH H17    37
  41    20 1     0 0     0 0     0 0     0 0     0 0   -4.200000    3.603000   14.103100     1XA   0  0.15000  0.15000 UNCH H18    38
   19    [JEWPIK,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     8 1     5 1     2 1     0 0     0 0     0 0    3.847300    8.906100    0.247800     1XA   0 -0.10000 -0.10000 JEWP N1      1
   2     1 1     9 2     3 1     0 0     0 0     0 0    4.959900    8.328700    0.878200     1XA   0  0.61560  0.61560 JEWP C1      2
   2     2 1    11 1     4 2     0 0     0 0     0 0    4.671100    8.343100    2.349200     1XA   0  0.15440  0.15440 JEWP C2      3
   2     3 2    13 1     5 1     0 0     0 0     0 0    3.420300    8.804300    2.478800     1XA   0 -0.03820 -0.03820 JEWP C3      4
  25     1 1     4 1     6 1     0 0     0 0     0 0    2.906200    9.186800    1.251200     1XA   0 -0.22000 -0.22000 JEWP N2      5
   2     5 1    14 1     7 2     0 0     0 0     0 0    1.647800    8.806500    0.815800     1XA   0 -0.03820 -0.03820 JEWP C4      6
   2     6 2    12 1     8 1     0 0     0 0     0 0    1.696900    8.346800   -0.441200     1XA   0  0.15440  0.15440 JEWP C5      7
   2     1 1     7 1    10 2     0 0     0 0     0 0    3.146500    8.330900   -0.823100     1XA   0  0.61560  0.61560 JEWP C6      8
  15     2 2     0 0     0 0     0 0     0 0     0 0    5.999900    7.936900    0.377300     1XA   0 -0.57000 -0.57000 JEWP O1      9
  15     8 2     0 0     0 0     0 0     0 0     0 0    3.579600    7.939900   -1.893400     1XA   0 -0.57000 -0.57000 JEWP O2     10
  57     3 1     0 0     0 0     0 0     0 0     0 0    5.709700    7.709400    3.516200     1XA   0 -0.14000 -0.14000 JEWP CL1    11
  57     7 1     0 0     0 0     0 0     0 0     0 0    0.465300    7.715800   -1.404200     1XA   0 -0.14000 -0.14000 JEWP CL2    12
   3     4 1    17 1    16 1    15 1     0 0     0 0    2.541600    8.859100    3.686900     1XA   0  0.36820  0.36820 JEWP C7     13
   3     6 1    19 1    18 1    15 1     0 0     0 0    0.498200    8.861600    1.769800     1XA   0  0.36820  0.36820 JEWP C8     14
  49    13 1    14 1     0 0     0 0     0 0     0 0    0.947700    8.017900    3.337100     1XA   0 -0.46000 -0.46000 JEWP S1     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.999400    8.366900    4.549700     1XA   0  0.00000  0.00000 JEWP H1     16
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.337200    9.898400    3.964100     1XA   0  0.00000  0.00000 JEWP H2     17
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.236000    9.901000    1.992700     1XA   0  0.00000  0.00000 JEWP H3     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.392600    8.371100    1.367200     1XA   0  0.00000  0.00000 JEWP H4     19
   34    [JEXREJ,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     4 2     8 1    17 1     0 0     0 0   13.702100    1.049100    2.900300     1XA   0  1.33280  1.33280 UNCH S1      1
  49     5 2     6 2     8 1    18 1     0 0     0 0   13.200700    3.685900    1.789700     1XA   0  1.33280  1.33280 UNCH S2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   15.095000    1.429500    2.779900     1XA   0 -0.65000 -0.65000 UNCH O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   13.291700    0.271500    4.054500     1XA   0 -0.65000 -0.65000 UNCH O2      4
  15     2 2     0 0     0 0     0 0     0 0     0 0   13.623000    3.148700    0.512400     1XA   0 -0.65000 -0.65000 UNCH O3      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   12.172600    4.710800    1.824700     1XA   0 -0.65000 -0.65000 UNCH O4      6
  25     9 1    15 1    16 1     0 0     0 0     0 0    7.219900    1.523300    3.827200     1XA   0 -0.83820 -0.83820 UNCH N1      7
  25     1 1     2 1    12 1     0 0     0 0     0 0   12.748500    2.423700    2.793000     1XA   0 -0.47500 -0.47500 UNCH N2      8
   2     7 1    10 1    14 2     0 0     0 0     0 0    8.573100    1.773800    3.572600     1XA   0  0.10000  0.10000 UNCH C1      9
   2     9 1    11 2    19 1     0 0     0 0     0 0    9.528100    1.867100    4.600000     1XA   0 -0.15000 -0.15000 UNCH C2     10
   2    10 2    12 1    20 1     0 0     0 0     0 0   10.886800    2.103500    4.342700     1XA   0 -0.15000 -0.15000 UNCH C3     11
   2     8 1    11 1    13 2     0 0     0 0     0 0   11.342400    2.253800    3.036300     1XA   0  0.19900  0.19900 UNCH C4     12
   2    12 2    14 1    21 1     0 0     0 0     0 0   10.427300    2.128100    1.992300     1XA   0 -0.15000 -0.15000 UNCH C5     13
   2     9 2    13 1    22 1     0 0     0 0     0 0    9.070400    1.897300    2.263000     1XA   0 -0.15000 -0.15000 UNCH C6     14
   3     7 1    23 1    24 1    25 1     0 0     0 0    6.238900    1.897400    2.807500     1XA   0  0.36910  0.36910 UNCH C7     15
   3     7 1    26 1    27 1    28 1     0 0     0 0    6.733100    1.557800    5.205600     1XA   0  0.36910  0.36910 UNCH C8     16
   3     1 1    29 1    30 1    31 1     0 0     0 0   13.271600    0.109400    1.445400     1XA   0  0.10520  0.10520 UNCH C9     17
   3     2 1    32 1    33 1    34 1     0 0     0 0   14.610700    4.390300    2.622900     1XA   0  0.10520  0.10520 UNCH C10    18
  41    10 1     0 0     0 0     0 0     0 0     0 0    9.243100    1.756300    5.642000     1XA   0  0.15000  0.15000 UNCH H1     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.578500    2.157400    5.180400     1XA   0  0.15000  0.15000 UNCH H2     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   10.740700    2.212900    0.954500     1XA   0  0.15000  0.15000 UNCH H3     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    8.409400    1.805600    1.406000     1XA   0  0.15000  0.15000 UNCH H4     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    6.320500    2.959900    2.552400     1XA   0  0.00000  0.00000 UNCH H5     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    6.356600    1.291100    1.903200     1XA   0  0.00000  0.00000 UNCH H6     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.214900    1.720900    3.155900     1XA   0  0.00000  0.00000 UNCH H7     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.845000    2.558100    5.637900     1XA   0  0.00000  0.00000 UNCH H8     26
  41    16 1     0 0     0 0     0 0     0 0     0 0    7.255300    0.824800    5.830000     1XA   0  0.00000  0.00000 UNCH H9     27
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.671500    1.290100    5.255600     1XA   0  0.00000  0.00000 UNCH H10    28
  41    17 1     0 0     0 0     0 0     0 0     0 0   13.515600    0.670900    0.545600     1XA   0  0.00000  0.00000 UNCH H11    29
  41    17 1     0 0     0 0     0 0     0 0     0 0   12.212600   -0.148700    1.478700     1XA   0  0.00000  0.00000 UNCH H12    30
  41    17 1     0 0     0 0     0 0     0 0     0 0   13.863600   -0.809200    1.464500     1XA   0  0.00000  0.00000 UNCH H13    31
  41    18 1     0 0     0 0     0 0     0 0     0 0   15.490900    3.765900    2.485600     1XA   0  0.00000  0.00000 UNCH H14    32
  41    18 1     0 0     0 0     0 0     0 0     0 0   14.801600    5.368500    2.173800     1XA   0  0.00000  0.00000 UNCH H15    33
  41    18 1     0 0     0 0     0 0     0 0     0 0   14.369900    4.519800    3.679600     1XA   0  0.00000  0.00000 UNCH H16    34
   23    [JEYBUK,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    15 1     9 1     2 1     0 0     0 0     0 0    5.552200    5.167600   15.911900     1XA   0  0.03320  0.03320 JEYB N1      1
   2     1 1    16 1     3 2     0 0     0 0     0 0    4.838000    4.192600   15.269600     1XA   0 -0.30160 -0.30160 JEYB C1      2
   2     2 2    11 1    10 1     0 0     0 0     0 0    4.084200    3.514300   16.209000     1XA   0 -0.18100 -0.18100 JEYB C2      3
   2    17 1    10 1     5 2     0 0     0 0     0 0    3.907800    3.891000   18.795700     1XA   0 -0.15000 -0.15000 JEYB C3      4
   2     4 2     7 1     6 1     0 0     0 0     0 0    4.391700    4.701700   19.825500     1XA   0  0.08250  0.08250 JEYB C4      5
  16     5 1    18 1     0 0     0 0     0 0     0 0    3.988200    4.513000   21.117001     1XA   0 -0.53250 -0.53250 JEYB O1      6
   2     5 1    19 1     8 2     0 0     0 0     0 0    5.297000    5.725300   19.580999     1XA   0 -0.15000 -0.15000 JEYB C5      7
   2     7 2    20 1     9 1     0 0     0 0     0 0    5.758700    5.972200   18.285700     1XA   0 -0.15000 -0.15000 JEYB C6      8
   2     1 1     8 1    10 2     0 0     0 0     0 0    5.271700    5.155400   17.257700     1XA   0 -0.15160 -0.15160 JEYB C7      9
   2     3 1     4 1     9 2     0 0     0 0     0 0    4.357400    4.124100   17.477900     1XA   0  0.00000  0.00000 JEYB C8     10
   3     3 1    22 1    21 1    12 1     0 0     0 0    3.147800    2.378300   15.943000     1XA   0  0.24200  0.24200 JEYB C9     11
   2    11 1    14 1    13 2     0 0     0 0     0 0    3.710700    1.032400   16.334600     1XA   0  0.65900  0.65900 JEYB C10    12
  15    12 2     0 0     0 0     0 0     0 0     0 0    4.806200    0.763600   16.796499     1XA   0 -0.57000 -0.57000 JEYB O2     13
  16    12 1    23 1     0 0     0 0     0 0     0 0    2.820300    0.037800   16.113300     1XA   0 -0.65000 -0.65000 JEYB O3     14
  43     1 1     0 0     0 0     0 0     0 0     0 0    6.193500    5.809800   15.467600     1XA   0  0.27000  0.27000 JEYB H1     15
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.930600    4.060800   14.199600     1XA   0  0.15000  0.15000 JEYB H2     16
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.203000    3.091900   18.992901     1XA   0  0.15000  0.15000 JEYB H3     17
  42     6 1     0 0     0 0     0 0     0 0     0 0    3.403000    3.738800   21.144400     1XA   0  0.45000  0.45000 JEYB H4     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.653000    6.336600   20.406200     1XA   0  0.15000  0.15000 JEYB H5     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.470200    6.768000   18.092699     1XA   0  0.15000  0.15000 JEYB H6     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.903800    2.344000   14.874700     1XA   0  0.00000  0.00000 JEYB H7     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.218700    2.538300   16.501900     1XA   0  0.00000  0.00000 JEYB H8     22
  42    14 1     0 0     0 0     0 0     0 0     0 0    3.305100   -0.767600   16.393499     1XA   0  0.50000  0.50000 JEYB H9     23
   32    [JIDHIN,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1    13 1    14 2    15 2     0 0     0 0    8.146900    6.812000   -2.698700     1XA   0  1.44700  1.44700 UNCH S1      1
   2     3 2     7 1     8 1     0 0     0 0     0 0    4.996700    8.091800    0.352700     1XA   0 -0.14350 -0.14350 UNCH C1      2
   2     2 2     4 1    18 1     0 0     0 0     0 0    4.966800    6.799600   -0.190200     1XA   0 -0.15000 -0.15000 UNCH C2      3
   2     3 1     5 2    19 1     0 0     0 0     0 0    5.928900    6.399000   -1.119400     1XA   0 -0.15000 -0.15000 UNCH C3      4
   2     1 1     4 2     6 1     0 0     0 0     0 0    6.920000    7.300200   -1.513600     1XA   0 -0.00900 -0.00900 UNCH C4      5
   2     5 1     7 2    20 1     0 0     0 0     0 0    6.951600    8.597500   -0.995600     1XA   0 -0.15000 -0.15000 UNCH C5      6
   2     2 1     6 2    21 1     0 0     0 0     0 0    5.987600    8.990400   -0.065900     1XA   0 -0.15000 -0.15000 UNCH C6      7
   3     2 1    22 1    23 1    24 1     0 0     0 0    3.941700    8.528300    1.326900     1XA   0  0.14350  0.14350 UNCH C7      8
   3    10 1    11 1    13 1    25 1     0 0     0 0   10.792500    6.423700   -2.423300     1XA   0  0.03600  0.03600 UNCH C8      9
   3     9 1    12 1    13 1    26 1     0 0     0 0   10.590100    7.905800   -2.224300     1XA   0  0.03600  0.03600 UNCH C9     10
   3     9 1    16 1    27 1    28 1     0 0     0 0   11.671200    5.570900   -1.575900     1XA   0  0.37500  0.37500 UNCH C10    11
   3    10 1    17 1    29 1    30 1     0 0     0 0   11.279600    8.705100   -1.172900     1XA   0  0.37500  0.37500 UNCH C11    12
  25     1 1     9 1    10 1     0 0     0 0     0 0    9.576100    6.939700   -1.767300     1XA   0 -0.60000 -0.60000 UNCH N1     13
  15     1 2     0 0     0 0     0 0     0 0     0 0    7.960000    5.404600   -2.991600     1XA   0 -0.65000 -0.65000 UNCH O1     14
  15     1 2     0 0     0 0     0 0     0 0     0 0    8.155500    7.803500   -3.754900     1XA   0 -0.65000 -0.65000 UNCH O2     15
  16    11 1    31 1     0 0     0 0     0 0     0 0   11.187500    4.234100   -1.596900     1XA   0 -0.68000 -0.68000 UNCH O3     16
  16    12 1    32 1     0 0     0 0     0 0     0 0   10.530500    9.885900   -0.903000     1XA   0 -0.68000 -0.68000 UNCH O4     17
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.192000    6.096600    0.109200     1XA   0  0.15000  0.15000 UNCH H1     18
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.893700    5.391900   -1.528500     1XA   0  0.15000  0.15000 UNCH H2     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.719700    9.301600   -1.306100     1XA   0  0.15000  0.15000 UNCH H3     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.015400   10.002500    0.332600     1XA   0  0.15000  0.15000 UNCH H4     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.592600    7.683000    1.929100     1XA   0  0.00000  0.00000 UNCH H5     22
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.336500    9.278900    2.019600     1XA   0  0.00000  0.00000 UNCH H6     23
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.090000    8.955700    0.788900     1XA   0  0.00000  0.00000 UNCH H7     24
  41     9 1     0 0     0 0     0 0     0 0     0 0   10.653800    6.020300   -3.420500     1XA   0  0.10000  0.10000 UNCH H8     25
  41    10 1     0 0     0 0     0 0     0 0     0 0   10.348700    8.492200   -3.102100     1XA   0  0.10000  0.10000 UNCH H9     26
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.711600    5.899000   -0.533000     1XA   0  0.00000  0.00000 UNCH H10    27
  41    11 1     0 0     0 0     0 0     0 0     0 0   12.690600    5.569400   -1.972800     1XA   0  0.00000  0.00000 UNCH H11    28
  41    12 1     0 0     0 0     0 0     0 0     0 0   11.380800    8.159100   -0.230500     1XA   0  0.00000  0.00000 UNCH H12    29
  41    12 1     0 0     0 0     0 0     0 0     0 0   12.280400    8.997400   -1.505800     1XA   0  0.00000  0.00000 UNCH H13    30
  42    16 1     0 0     0 0     0 0     0 0     0 0   10.234500    4.275300   -1.390900     1XA   0  0.40000  0.40000 UNCH H14    31
  42    17 1     0 0     0 0     0 0     0 0     0 0   10.561000   10.444600   -1.698300     1XA   0  0.40000  0.40000 UNCH H15    32
   24    [JIFYUS,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    22 2    12 1     3 1     2 2     0 0     0 0    7.045400    1.784000   -1.106100     1XA   0  1.66700  1.66700 JIFY S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    7.397100    3.041300   -1.726800     1XA   0 -0.65000 -0.65000 JIFY O1      2
  25     1 1    21 1     6 1     0 0     0 0     0 0    7.587700    1.784000    0.395100     1XA   0 -0.66240 -0.66240 JIFY N1      3
  26    24 1    20 1    13 1     0 0     0 0     0 0    8.977300    1.784000    2.792000     1XA   0 -0.99000 -0.99000 JIFY N2      4
  25    19 1    11 1     6 2     0 0     0 0     0 0    5.496500    1.784000    1.461500     1XA   0 -0.65340 -0.65340 JIFY N3      5
   2     3 1     5 2    13 1     0 0     0 0     0 0    6.819500    1.784000    1.453300     1XA   0  0.60380  0.60380 JIFY C1      6
   2    14 1    11 1     8 2     0 0     0 0     0 0    3.363700    1.784000    0.422800     1XA   0 -0.15000 -0.15000 JIFY C2      7
   2     7 2    15 1     9 1     0 0     0 0     0 0    2.554400    1.784000   -0.719300     1XA   0 -0.15000 -0.15000 JIFY C3      8
   2     8 1    16 1    10 2     0 0     0 0     0 0    3.131200    1.784000   -1.987300     1XA   0 -0.15000 -0.15000 JIFY C4      9
   2     9 2    17 1    12 1     0 0     0 0     0 0    4.516400    1.784000   -2.113900     1XA   0 -0.15000 -0.15000 JIFY C5     10
   2     5 1     7 1    12 2     0 0     0 0     0 0    4.760600    1.784000    0.316400     1XA   0  0.34900  0.34900 JIFY C6     11
   2     1 1    10 1    11 2     0 0     0 0     0 0    5.306800    1.784000   -0.957900     1XA   0 -0.00900 -0.00900 JIFY C7     12
   3     4 1     6 1    23 1    18 1     0 0     0 0    7.521500    1.784000    2.792300     1XA   0  0.37500  0.37500 JIFY C8     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.875100    1.784000    1.395300     1XA   0  0.15000  0.15000 JIFY H1     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.469000    1.784000   -0.620600     1XA   0  0.15000  0.15000 JIFY H2     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.498600    1.784000   -2.874600     1XA   0  0.15000  0.15000 JIFY H3     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.968600    1.784000   -3.105300     1XA   0  0.15000  0.15000 JIFY H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.181600    0.905200    3.352900     1XA   0  0.00000  0.00000 JIFY H5     18
  43     5 1     0 0     0 0     0 0     0 0     0 0    5.014600    1.784000    2.359900     1XA   0  0.45000  0.45000 JIFY H6     19
  43     4 1     0 0     0 0     0 0     0 0     0 0    9.428100    2.634800    2.465600     1XA   0  0.36000  0.36000 JIFY H7     20
  43     3 1     0 0     0 0     0 0     0 0     0 0    8.585800    1.784000    0.525600     1XA   0  0.45000  0.45000 JIFY H8     21
  15     1 2     0 0     0 0     0 0     0 0     0 0    7.397100    0.526700   -1.726800     1XA   0 -0.65000 -0.65000 JIFY O1B    22
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.181600    2.662800    3.352900     1XA   0  0.00000  0.00000 JIFY H5B    23
  43     4 1     0 0     0 0     0 0     0 0     0 0    9.428100    0.933200    2.465600     1XA   0  0.36000  0.36000 JIFY H7B    24
   15    [JIGCIL,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     6 1     0 0     0 0     0 0     0 0    4.900700    0.960300    0.156600     1XA   0  0.18070  0.18070 UNCH S1      1
  16     4 1     7 1     0 0     0 0     0 0     0 0    5.048500   -2.393700    1.811400     1XA   0 -0.04810 -0.04810 UNCH O1      2
  25     1 1     7 2     0 0     0 0     0 0     0 0    5.775700   -0.338700    0.824600     1XA   0 -0.52770 -0.52770 UNCH N1      3
  25     2 1     9 2     0 0     0 0     0 0     0 0    3.757500   -2.935700    2.028700     1XA   0 -0.40970 -0.40970 UNCH N2      4
  25     6 1    11 1    12 1     0 0     0 0     0 0    2.151800    0.904900    0.054800     1XA   0 -0.88400 -0.88400 UNCH N3      5
   2     1 1     5 1     8 2     0 0     0 0     0 0    3.296300    0.285300    0.413400     1XA   0  0.12400  0.12400 UNCH C1      6
   2     2 1     3 2     8 1     0 0     0 0     0 0    4.857800   -1.179400    1.204200     1XA   0  0.48900  0.48900 UNCH C2      7
   2     6 2     7 1     9 1     0 0     0 0     0 0    3.516400   -0.906800    1.014300     1XA   0 -0.01300 -0.01300 UNCH C3      8
   2     4 2     8 1    10 1     0 0     0 0     0 0    2.861500   -2.034000    1.551100     1XA   0  0.10780  0.10780 UNCH C4      9
   3     9 1    13 1    14 1    15 1     0 0     0 0    1.409900   -2.302600    1.636300     1XA   0  0.18100  0.18100 UNCH C5     10
  43     5 1     0 0     0 0     0 0     0 0     0 0    1.282800    0.384000   -0.020700     1XA   0  0.40000  0.40000 UNCH H1     11
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.197600    1.702100   -0.575800     1XA   0  0.40000  0.40000 UNCH H2     12
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.904800   -1.502700    2.187000     1XA   0  0.00000  0.00000 UNCH H3     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.973500   -2.359400    0.634000     1XA   0  0.00000  0.00000 UNCH H4     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.203000   -3.247500    2.149200     1XA   0  0.00000  0.00000 UNCH H5     15
   22    [JIGRAS,22,22,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    7.810900   15.634500    2.012600     1XA   0 -0.14000 -0.14000 JIGR CL1     1
  57    10 1     0 0     0 0     0 0     0 0     0 0    6.049900   20.151501    6.074800     1XA   0 -0.14000 -0.14000 JIGR CL2     2
  57    16 1     0 0     0 0     0 0     0 0     0 0    3.210900   11.167100    6.080900     1XA   0 -0.14000 -0.14000 JIGR CL3     3
  15     8 2     0 0     0 0     0 0     0 0     0 0    8.627200   18.486500    2.119000     1XA   0 -0.57000 -0.57000 JIGR O1      4
  16     9 1    18 1     0 0     0 0     0 0     0 0    7.958700   20.486900    3.775900     1XA   0 -0.52670 -0.52670 JIGR O2      5
  15    11 2     0 0     0 0     0 0     0 0     0 0    5.197400   17.321301    6.023400     1XA   0 -0.57000 -0.57000 JIGR O3      6
   2     1 1     8 1    12 2     0 0     0 0     0 0    7.274800   16.811199    3.169500     1XA   0  0.15440  0.15440 JIGR C1      7
   2     4 2     7 1     9 1     0 0     0 0     0 0    7.834400   18.173000    3.003700     1XA   0  0.54120  0.54120 JIGR C2      8
   2     5 1     8 1    10 2     0 0     0 0     0 0    7.414700   19.223301    3.961200     1XA   0  0.09110  0.09110 JIGR C3      9
   2     2 1     9 2    11 1     0 0     0 0     0 0    6.554600   18.943100    4.945200     1XA   0  0.15440  0.15440 JIGR C4     10
   2     6 2    10 1    12 1     0 0     0 0     0 0    5.987800   17.580500    5.119900     1XA   0  0.54120  0.54120 JIGR C5     11
   2     7 2    11 1    13 1     0 0     0 0     0 0    6.411500   16.521999    4.153900     1XA   0  0.07940  0.07940 JIGR C6     12
   1    12 1    14 3     0 0     0 0     0 0     0 0    5.868200   15.210500    4.319000     1XA   0 -0.06500 -0.06500 JIGR C7     13
   1    13 3    15 1     0 0     0 0     0 0     0 0    5.404600   14.112700    4.468600     1XA   0 -0.06500 -0.06500 JIGR C8     14
   2    14 1    16 2    17 1     0 0     0 0     0 0    4.849900   12.807600    4.650900     1XA   0 -0.07320 -0.07320 JIGR C9     15
   2     3 1    15 2    19 1     0 0     0 0     0 0    3.995700   12.633900    5.670200     1XA   0 -0.01000 -0.01000 JIGR C10    16
   3    15 1    20 1    21 1    22 1     0 0     0 0    5.269300   11.734300    3.684500     1XA   0  0.13820  0.13820 JIGR C11    17
  42     5 1     0 0     0 0     0 0     0 0     0 0    8.549700   20.417000    2.994200     1XA   0  0.45000  0.45000 JIGR H1     18
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.711200   13.428000    6.352300     1XA   0  0.15000  0.15000 JIGR H2     19
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.807200   10.763700    3.883300     1XA   0  0.00000  0.00000 JIGR H3     20
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.999700   12.021100    2.662000     1XA   0  0.00000  0.00000 JIGR H4     21
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.355100   11.593600    3.725000     1XA   0  0.00000  0.00000 JIGR H5     22
   11    [JIHVEB,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.604900   -0.533700   -4.786900     1XA   0 -0.52000 -0.52000 UNCH O1      1
  31     1 1     3 2     4 1     0 0     0 0     0 0   -0.634000   -0.704600   -6.014600     1XA   0  0.87500  0.87500 UNCH N1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.454500   -1.405500   -6.626300     1XA   0 -0.52000 -0.52000 UNCH O2      3
   2     2 1     5 2     6 1     0 0     0 0     0 0    0.401400   -0.061700   -6.832800     1XA   0  0.55400  0.55400 UNCH C1      4
  25     4 2     7 1     0 0     0 0     0 0     0 0    0.776200    1.076700   -6.332400     1XA   0 -0.51300 -0.51300 UNCH N2      5
   3     4 1     8 1     9 1    10 1     0 0     0 0    0.802700   -0.738600   -8.097600     1XA   0  0.06100  0.06100 UNCH C2      6
  16     5 1    11 1     0 0     0 0     0 0     0 0    1.725900    1.694600   -7.157400     1XA   0 -0.33700 -0.33700 UNCH O3      7
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.734100   -1.825600   -7.999600     1XA   0  0.00000  0.00000 UNCH H1      8
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.834400   -0.487900   -8.357300     1XA   0  0.00000  0.00000 UNCH H2      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.145100   -0.408200   -8.906500     1XA   0  0.00000  0.00000 UNCH H3     10
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.931000    2.516300   -6.668800     1XA   0  0.40000  0.40000 UNCH H4     11
   28    [JIKHUG,28,28,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    0.774000   -1.059400    3.167300     1XA   0 -0.46910 -0.46910 JIKH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    0.563500   -2.338300    2.671200     1XA   0  0.69000  0.69000 JIKH C1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.112300   -2.794700    1.672000     1XA   0 -0.57000 -0.57000 JIKH O1      3
  25     2 1     5 1    18 1     0 0     0 0     0 0   -0.333600   -3.102400    3.369100     1XA   0 -0.49000 -0.49000 JIKH N2      4
   2     4 1     6 2     7 1     0 0     0 0     0 0   -1.075600   -2.706800    4.449100     1XA   0  0.61560  0.61560 JIKH C2      5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -1.886500   -3.467100    4.968500     1XA   0 -0.57000 -0.57000 JIKH O2      6
   2     5 1     8 1     9 2     0 0     0 0     0 0   -0.837300   -1.315200    4.920100     1XA   0  0.10440  0.10440 JIKH C3      7
  59     7 1     0 0     0 0     0 0     0 0     0 0   -1.876400   -0.586100    6.521600     1XA   0 -0.09000 -0.09000 JIKH I1      8
   2     1 1     7 2    19 1     0 0     0 0     0 0    0.061800   -0.579000    4.254500     1XA   0 -0.04100 -0.04100 JIKH C4      9
   3     1 1    11 1    17 1    20 1     0 0     0 0    1.710800   -0.194800    2.439500     1XA   0  0.58010  0.58010 JIKH C5     10
   3    10 1    12 1    21 1    22 1     0 0     0 0    0.995600    0.571600    1.318100     1XA   0  0.00000  0.00000 JIKH C6     11
   3    11 1    13 1    14 1    23 1     0 0     0 0    1.951300    1.537700    0.630400     1XA   0  0.28000  0.28000 JIKH C7     12
  16    12 1    24 1     0 0     0 0     0 0     0 0    2.893800    0.790700   -0.144700     1XA   0 -0.68000 -0.68000 JIKH O3     13
   3    12 1    15 1    16 1    25 1     0 0     0 0    2.697300    2.408400    1.649000     1XA   0  0.28000  0.28000 JIKH C8     14
  16    14 1    26 1     0 0     0 0     0 0     0 0    3.720400    3.148400    0.980100     1XA   0 -0.68000 -0.68000 JIKH O4     15
   3    14 1    17 1    27 1    28 1     0 0     0 0    3.309500    1.529400    2.739800     1XA   0  0.28000  0.28000 JIKH C9     16
  16    10 1    16 1     0 0     0 0     0 0     0 0    2.306400    0.728100    3.364600     1XA   0 -0.56000 -0.56000 JIKH O5     17
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.496700   -4.034600    3.021300     1XA   0  0.37000  0.37000 JIKH H1     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.272600    0.444800    4.552400     1XA   0  0.15000  0.15000 JIKH H2     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.507700   -0.824800    2.023600     1XA   0  0.00000  0.00000 JIKH H3     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.162800    1.147700    1.740900     1XA   0  0.00000  0.00000 JIKH H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.576800   -0.135100    0.592300     1XA   0  0.00000  0.00000 JIKH H5     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.407600    2.173300   -0.077100     1XA   0  0.00000  0.00000 JIKH H6     23
  42    13 1     0 0     0 0     0 0     0 0     0 0    3.647500    1.390100   -0.317800     1XA   0  0.40000  0.40000 JIKH H7     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.994400    3.112400    2.111000     1XA   0  0.00000  0.00000 JIKH H8     25
  42    15 1     0 0     0 0     0 0     0 0     0 0    3.284000    3.853600    0.468500     1XA   0  0.40000  0.40000 JIKH H9     26
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.114500    0.893500    2.350900     1XA   0  0.00000  0.00000 JIKH H10    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.765800    2.162200    3.509000     1XA   0  0.00000  0.00000 JIKH H11    28
   18    [JILWUW,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
 201     8 1     2 1     0 0     0 0     0 0     0 0    7.500900    1.520900    2.957400     1XA   0 -0.77500 -0.77500 JILW N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    8.039800    1.588000    4.194900     1XA   0 -0.77500 -0.77500 JILW N2      2
   2     2 2    10 1     9 1     0 0     0 0     0 0    7.010400    1.599700    5.078400     1XA   0  0.36700  0.36700 JILW C1      3
   2    16 1     9 1     5 2     0 0     0 0     0 0    4.462400    1.544300    4.882400     1XA   0 -0.10900 -0.10900 JILW C2      4
   2     4 2    13 1     6 1     0 0     0 0     0 0    3.490200    1.484000    3.870100     1XA   0  0.13300  0.13300 JILW C3      5
   2     5 1    17 1     7 2     0 0     0 0     0 0    3.832500    1.432800    2.502200     1XA   0 -0.15000 -0.15000 JILW C4      6
   2     6 2    18 1     8 1     0 0     0 0     0 0    5.170700    1.441300    2.096900     1XA   0 -0.10900 -0.10900 JILW C5      7
   2     1 1     7 1     9 2     0 0     0 0     0 0    6.160300    1.501400    3.091000     1XA   0  0.23400  0.23400 JILW C6      8
   2     3 1     4 1     8 2     0 0     0 0     0 0    5.785700    1.549100    4.439600     1XA   0 -0.04100 -0.04100 JILW C7      9
  31     3 1    12 2    11 1     0 0     0 0     0 0    7.271600    1.630200    6.479000     1XA   0  0.94800  0.94800 JILW N3     10
  18    10 1     0 0     0 0     0 0     0 0     0 0    8.281400    2.223400    6.892800     1XA   0 -0.52000 -0.52000 JILW O1     11
  15    10 2     0 0     0 0     0 0     0 0     0 0    6.417300    1.088700    7.206000     1XA   0 -0.52000 -0.52000 JILW O2     12
  31     5 1    15 2    14 1     0 0     0 0     0 0    2.072200    1.476600    4.250600     1XA   0  0.90700  0.90700 JILW N4     13
  18    13 1     0 0     0 0     0 0     0 0     0 0    1.791200    1.610500    5.450600     1XA   0 -0.52000 -0.52000 JILW O3     14
  15    13 2     0 0     0 0     0 0     0 0     0 0    1.230400    1.339800    3.349700     1XA   0 -0.52000 -0.52000 JILW O4     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.223300    1.583100    5.938400     1XA   0  0.15000  0.15000 JILW H1     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.064700    1.386800    1.732900     1XA   0  0.15000  0.15000 JILW H2     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.476500    1.403800    1.059600     1XA   0  0.15000  0.15000 JILW H3     18
   21    [JINDAL,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     4 2     5 1    12 1     0 0     0 0    3.594400    1.942300   10.074800     1XA   0  1.33280  1.33280 UNCH S1      1
  16     5 1    18 1     0 0     0 0     0 0     0 0    3.340100    4.345800    9.226800     1XA   0 -0.31700 -0.31700 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.978500    0.968900   10.952400     1XA   0 -0.65000 -0.65000 UNCH O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.959300    2.385700   10.302500     1XA   0 -0.65000 -0.65000 UNCH O3      4
  25     1 1     2 1     9 1     0 0     0 0     0 0    2.636700    3.363600   10.019800     1XA   0 -0.42000 -0.42000 UNCH N1      5
   2     7 2    11 1    13 1     0 0     0 0     0 0   -1.404600    2.842500    8.845500     1XA   0 -0.15000 -0.15000 UNCH C1      6
   2     6 2     8 1    14 1     0 0     0 0     0 0   -0.507200    3.440900    7.963000     1XA   0 -0.15000 -0.15000 UNCH C2      7
   2     7 1     9 2    15 1     0 0     0 0     0 0    0.823900    3.633400    8.342000     1XA   0 -0.15000 -0.15000 UNCH C3      8
   2     5 1     8 2    10 1     0 0     0 0     0 0    1.263100    3.237200    9.611000     1XA   0  0.19900  0.19900 UNCH C4      9
   2     9 1    11 2    16 1     0 0     0 0     0 0    0.356700    2.630200   10.485700     1XA   0 -0.15000 -0.15000 UNCH C5     10
   2     6 1    10 2    17 1     0 0     0 0     0 0   -0.973300    2.436200   10.106700     1XA   0 -0.15000 -0.15000 UNCH C6     11
   3     1 1    19 1    20 1    21 1     0 0     0 0    3.497000    1.334400    8.400000     1XA   0  0.10520  0.10520 UNCH C7     12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.440700    2.693300    8.551300     1XA   0  0.15000  0.15000 UNCH H1     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.843200    3.759200    6.979200     1XA   0  0.15000  0.15000 UNCH H2     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.506700    4.099800    7.637500     1XA   0  0.15000  0.15000 UNCH H3     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.681000    2.305900   11.472500     1XA   0  0.15000  0.15000 UNCH H4     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.669900    1.966900   10.797000     1XA   0  0.15000  0.15000 UNCH H5     17
  42     2 1     0 0     0 0     0 0     0 0     0 0    4.191300    4.464100    9.701100     1XA   0  0.40000  0.40000 UNCH H6     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.474200    1.022700    8.184400     1XA   0  0.00000  0.00000 UNCH H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.162400    0.471100    8.324000     1XA   0  0.00000  0.00000 UNCH H8     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.831000    2.112900    7.712300     1XA   0  0.00000  0.00000 UNCH H9     21
   33    [JINDOZ,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     4 2     3 1     2 1     0 0     0 0    6.144500    0.724600    3.059700     1XA   0  1.63370  1.63370 JIND S1      1
  16     1 1    12 1     0 0     0 0     0 0     0 0    6.205400    2.037200    2.072500     1XA   0 -0.26620 -0.26620 JIND O1      2
  18     1 1     0 0     0 0     0 0     0 0     0 0    7.276500   -0.081200    2.626400     1XA   0 -0.81670 -0.81670 JIND O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.828300    0.132800    2.819300     1XA   0 -0.81670 -0.81670 JIND O3      4
  15     1 2     0 0     0 0     0 0     0 0     0 0    6.267300    1.334400    4.381400     1XA   0 -0.81670 -0.81670 JIND O4      5
  25    20 1    15 1     8 1     0 0     0 0     0 0    2.535100    2.197500   -2.002000     1XA   0  0.03320  0.03320 JIND N1      6
  32    19 1    18 1    17 1    11 1     0 0     0 0    3.525500    3.501000    2.361900     1XA   0 -0.87300 -0.87300 JIND N2      7
   2     6 1    21 1     9 2     0 0     0 0     0 0    1.521100    2.910800   -1.396500     1XA   0 -0.30160 -0.30160 JIND C1      8
   2     8 2    16 1    10 1     0 0     0 0     0 0    1.942900    3.231100   -0.128700     1XA   0 -0.18100 -0.18100 JIND C2      9
   2     9 1    15 2    11 1     0 0     0 0     0 0    3.240000    2.699200    0.035700     1XA   0  0.00000  0.00000 JIND C3     10
   2     7 1    10 1    12 2     0 0     0 0     0 0    4.095300    2.752500    1.150200     1XA   0  0.36400  0.36400 JIND C4     11
   2     2 1    11 2    13 1     0 0     0 0     0 0    5.326200    2.095200    1.029000     1XA   0  0.08250  0.08250 JIND C5     12
   2    12 1    22 1    14 2     0 0     0 0     0 0    5.699900    1.470700   -0.170600     1XA   0 -0.15000 -0.15000 JIND C6     13
   2    13 2    23 1    15 1     0 0     0 0     0 0    4.845700    1.442500   -1.283300     1XA   0 -0.15000 -0.15000 JIND C7     14
   2     6 1    10 2    14 1     0 0     0 0     0 0    3.604500    2.065800   -1.141300     1XA   0 -0.15160 -0.15160 JIND C8     15
   3     9 1    25 1    24 1    17 1     0 0     0 0    1.333800    3.971600    0.998800     1XA   0  0.18100  0.18100 JIND C9     16
   3     7 1    16 1    27 1    26 1     0 0     0 0    2.460100    4.546400    1.895600     1XA   0  0.50300  0.50300 JIND C10    17
   3     7 1    30 1    29 1    28 1     0 0     0 0    2.903500    2.471900    3.299100     1XA   0  0.50300  0.50300 JIND C11    18
   3     7 1    33 1    32 1    31 1     0 0     0 0    4.631200    4.258800    3.080500     1XA   0  0.50300  0.50300 JIND C12    19
  43     6 1     0 0     0 0     0 0     0 0     0 0    2.501800    1.816600   -2.938900     1XA   0  0.27000  0.27000 JIND H1     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.600100    3.112100   -1.928500     1XA   0  0.15000  0.15000 JIND H2     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.663300    0.962200   -0.224900     1XA   0  0.15000  0.15000 JIND H3     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.136700    0.932300   -2.196200     1XA   0  0.15000  0.15000 JIND H4     23
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.691100    3.301900    1.581000     1XA   0  0.00000  0.00000 JIND H5     24
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.710200    4.792800    0.629200     1XA   0  0.00000  0.00000 JIND H6     25
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.012500    5.326700    1.354400     1XA   0  0.00000  0.00000 JIND H7     26
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.032300    4.994700    2.800000     1XA   0  0.00000  0.00000 JIND H8     27
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.314100    1.754000    2.721400     1XA   0  0.00000  0.00000 JIND H9     28
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.252000    3.008300    3.996500     1XA   0  0.00000  0.00000 JIND H10    29
  41    18 1     0 0     0 0     0 0     0 0     0 0    3.683000    1.979800    3.876900     1XA   0  0.00000  0.00000 JIND H11    30
  41    19 1     0 0     0 0     0 0     0 0     0 0    5.276600    3.573800    3.626900     1XA   0  0.00000  0.00000 JIND H12    31
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.159800    4.930800    3.805600     1XA   0  0.00000  0.00000 JIND H13    32
  41    19 1     0 0     0 0     0 0     0 0     0 0    5.195400    4.844500    2.348000     1XA   0  0.00000  0.00000 JIND H14    33
   13    [JIRJID,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     4 1     5 1     0 0     0 0    0.889500    1.999400    1.810900     1XA   0  1.21180  1.21180 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.817800    1.446200    0.844900     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.906200    3.414100    2.126200     1XA   0 -0.65000 -0.65000 UNCH O2      3
   3     1 1     9 1    10 1    11 1     0 0     0 0    1.100600    1.107800    3.330400     1XA   0  0.10520  0.10520 UNCH C1      4
   2     1 1     6 2    12 1     0 0     0 0     0 0   -0.716000    1.568400    1.330600     1XA   0 -0.16700 -0.16700 UNCH C2      5
   2     5 2     7 1    13 1     0 0     0 0     0 0   -1.182000    2.095100    0.190000     1XA   0 -0.08500 -0.08500 UNCH C3      6
   1     6 1     8 3     0 0     0 0     0 0     0 0   -2.485600    1.799200   -0.282900     1XA   0  0.49210  0.49210 UNCH C4      7
  24     7 3     0 0     0 0     0 0     0 0     0 0   -3.554700    1.542900   -0.649900     1XA   0 -0.55710 -0.55710 UNCH N1      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.101000    1.322300    3.712800     1XA   0  0.00000  0.00000 UNCH H1      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.000800    0.038500    3.134100     1XA   0  0.00000  0.00000 UNCH H2     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.350000    1.443300    4.048800     1XA   0  0.00000  0.00000 UNCH H3     11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.290700    0.896700    1.953300     1XA   0  0.15000  0.15000 UNCH H4     12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.578200    2.767400   -0.412900     1XA   0  0.15000  0.15000 UNCH H5     13
   33    [JISZAM,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1    12 1     0 0     0 0     0 0     0 0   -1.643500    1.788600   11.377800     1XA   0 -0.36250 -0.36250 JISZ O1      1
  16    11 1    16 1     0 0     0 0     0 0     0 0   -4.090200    0.972000    9.492700     1XA   0 -0.68000 -0.68000 JISZ O2      2
  32    10 1    11 1    14 1    15 1     0 0     0 0   -2.980700   -0.747800    8.129100     1XA   0 -1.01200 -1.01200 JISZ N1      3
   2     5 2     9 1    11 1     0 0     0 0     0 0   -1.738900    1.037600    9.178800     1XA   0 -0.14350 -0.14350 JISZ C1      4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -1.100000    1.821000   10.128200     1XA   0  0.08250  0.08250 JISZ C2      5
   2     5 1     7 2    17 1     0 0     0 0     0 0    0.008700    2.560600    9.717100     1XA   0 -0.15000 -0.15000 JISZ C3      6
   2     6 2     8 1    18 1     0 0     0 0     0 0    0.445200    2.513100    8.380000     1XA   0 -0.15000 -0.15000 JISZ C4      7
   2     7 1     9 2    19 1     0 0     0 0     0 0   -0.217500    1.730100    7.432300     1XA   0 -0.15000 -0.15000 JISZ C5      8
   2     4 1     8 2    10 1     0 0     0 0     0 0   -1.309600    0.988500    7.847200     1XA   0 -0.14350 -0.14350 JISZ C6      9
   3     3 1     9 1    13 1    20 1     0 0     0 0   -2.231300    0.102000    7.060300     1XA   0  0.64650  0.64650 JISZ C7     10
   3     2 1     3 1     4 1    21 1     0 0     0 0   -2.940600    0.164500    9.371200     1XA   0  0.92650  0.92650 JISZ C8     11
   3     1 1    22 1    23 1    24 1     0 0     0 0   -0.997900    2.579300   12.375300     1XA   0  0.28000  0.28000 JISZ C9     12
   3    10 1    25 1    26 1    27 1     0 0     0 0   -1.564700   -0.746800    5.985100     1XA   0  0.00000  0.00000 JISZ C10    13
   3     3 1    28 1    29 1    30 1     0 0     0 0   -4.403700   -1.034000    7.713300     1XA   0  0.50300  0.50300 JISZ C11    14
   3     3 1    31 1    32 1    33 1     0 0     0 0   -2.277700   -2.049100    8.472300     1XA   0  0.50300  0.50300 JISZ C12    15
  42     2 1     0 0     0 0     0 0     0 0     0 0   -3.873700    1.649200   10.162500     1XA   0  0.40000  0.40000 JISZ H1     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.560800    3.196700   10.404300     1XA   0  0.15000  0.15000 JISZ H2     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.308700    3.106600    8.080400     1XA   0  0.15000  0.15000 JISZ H3     18
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.126600    1.723900    6.401300     1XA   0  0.15000  0.15000 JISZ H4     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.988500    0.745900    6.593000     1XA   0  0.00000  0.00000 JISZ H5     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.851900   -0.469800   10.260500     1XA   0  0.00000  0.00000 JISZ H6     21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.543300    2.440900   13.313700     1XA   0  0.00000  0.00000 JISZ H7     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.032900    2.246200   12.534400     1XA   0  0.00000  0.00000 JISZ H8     23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.036900    3.643000   12.118800     1XA   0  0.00000  0.00000 JISZ H9     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -2.279600   -1.431200    5.517500     1XA   0  0.00000  0.00000 JISZ H10    25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.161900   -0.107100    5.191500     1XA   0  0.00000  0.00000 JISZ H11    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.723900   -1.329500    6.376000     1XA   0  0.00000  0.00000 JISZ H12    27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.900000   -0.101000    7.430600     1XA   0  0.00000  0.00000 JISZ H13    28
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.380200   -1.710300    6.853700     1XA   0  0.00000  0.00000 JISZ H14    29
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.922800   -1.508000    8.551900     1XA   0  0.00000  0.00000 JISZ H15    30
  41    15 1     0 0     0 0     0 0     0 0     0 0   -1.241100   -1.837800    8.750900     1XA   0  0.00000  0.00000 JISZ H16    31
  41    15 1     0 0     0 0     0 0     0 0     0 0   -2.806100   -2.518400    9.308500     1XA   0  0.00000  0.00000 JISZ H17    32
  41    15 1     0 0     0 0     0 0     0 0     0 0   -2.317900   -2.713700    7.604900     1XA   0  0.00000  0.00000 JISZ H18    33
   32    [JITMII,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 2     6 2     5 1     2 1     0 0     0 0    0.066800   11.203700    2.301400     1XA   0  1.50070  1.50070 JITM S1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    1.424800   10.904100    1.468400     1XA   0 -0.46370 -0.46370 JITM O1      2
   3     2 1    12 1     8 1     4 1     0 0     0 0    1.228000    9.939500    0.401100     1XA   0  0.41820  0.41820 JITM C1      3
   2     3 1    13 1     5 2     0 0     0 0     0 0   -0.295700    9.967300    0.104000     1XA   0 -0.03820 -0.03820 JITM C2      4
   2     1 1     4 2    19 1     0 0     0 0     0 0   -0.971800   10.605000    1.077200     1XA   0 -0.16700 -0.16700 JITM C3      5
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.035900   10.330600    3.452300     1XA   0 -0.65000 -0.65000 JITM O2      6
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.089200   12.636700    2.415000     1XA   0 -0.65000 -0.65000 JITM O3      7
   3     3 1    11 1    10 1     9 1     0 0     0 0    1.756300    8.579700    0.915000     1XA   0  1.02000  1.02000 JITM C4      8
  56     8 1     0 0     0 0     0 0     0 0     0 0    0.963500    8.058000    1.877800     1XA   0 -0.34000 -0.34000 JITM F1      9
  56     8 1     0 0     0 0     0 0     0 0     0 0    1.856900    7.650900   -0.062700     1XA   0 -0.34000 -0.34000 JITM F2     10
  56     8 1     0 0     0 0     0 0     0 0     0 0    2.998200    8.709300    1.445000     1XA   0 -0.34000 -0.34000 JITM F3     11
   3     3 1    22 1    21 1    20 1     0 0     0 0    2.082700   10.483600   -0.747700     1XA   0  0.00000  0.00000 JITM C5     12
  25     4 1    18 1    14 1     0 0     0 0     0 0   -0.888700    9.465900   -1.076400     1XA   0 -0.83820 -0.83820 JITM N1     13
   3    13 1    24 1    23 1    15 1     0 0     0 0   -2.331200    9.647200   -1.376100     1XA   0  0.36910  0.36910 JITM C6     14
   3    14 1    26 1    25 1    16 1     0 0     0 0   -3.101500    8.408900   -0.917100     1XA   0  0.00000  0.00000 JITM C7     15
   3    15 1    28 1    27 1    17 1     0 0     0 0   -2.550000    7.144200   -1.579400     1XA   0  0.00000  0.00000 JITM C8     16
   3    16 1    30 1    29 1    18 1     0 0     0 0   -1.030100    7.046600   -1.428800     1XA   0  0.00000  0.00000 JITM C9     17
   3    13 1    17 1    32 1    31 1     0 0     0 0   -0.351300    8.343300   -1.872200     1XA   0  0.36910  0.36910 JITM C10    18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.028000   10.791900    1.140500     1XA   0  0.15000  0.15000 JITM H1     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.114000   10.650700   -0.414300     1XA   0  0.00000  0.00000 JITM H2     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.709300   11.458400   -1.083900     1XA   0  0.00000  0.00000 JITM H3     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.118600    9.818000   -1.612200     1XA   0  0.00000  0.00000 JITM H4     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.738500   10.552400   -0.914600     1XA   0  0.00000  0.00000 JITM H5     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.459100    9.786400   -2.457500     1XA   0  0.00000  0.00000 JITM H6     24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.163900    8.519400   -1.160300     1XA   0  0.00000  0.00000 JITM H7     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.027100    8.307000    0.172400     1XA   0  0.00000  0.00000 JITM H8     26
  41    16 1     0 0     0 0     0 0     0 0     0 0   -3.026400    6.257500   -1.146800     1XA   0  0.00000  0.00000 JITM H9     27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -2.805500    7.156500   -2.646300     1XA   0  0.00000  0.00000 JITM H10    28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.783500    6.838700   -0.380400     1XA   0  0.00000  0.00000 JITM H11    29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.654200    6.207000   -2.023700     1XA   0  0.00000  0.00000 JITM H12    30
  41    18 1     0 0     0 0     0 0     0 0     0 0   -0.555100    8.524500   -2.935600     1XA   0  0.00000  0.00000 JITM H13    31
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.729100    8.249600   -1.798500     1XA   0  0.00000  0.00000 JITM H14    32
   26    [JIWKOP,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31     9 2     3 1     2 1     0 0     0 0     0 0    3.864100   -1.520900    6.851200     1XA   0  0.57100  0.57100 JIWK N1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0    4.319000   -2.287200    7.768000     1XA   0 -0.75000 -0.75000 JIWK O1      2
   2     1 1    14 1     4 2     0 0     0 0     0 0    4.670100   -0.616000    6.162800     1XA   0  0.08950  0.08950 JIWK C1      3
   2     3 2     6 1     5 1     0 0     0 0     0 0    4.091600    0.212300    5.194300     1XA   0  0.08250  0.08250 JIWK C2      4
  16     4 1    10 1     0 0     0 0     0 0     0 0    4.860200    1.113800    4.502300     1XA   0 -0.53250 -0.53250 JIWK O2      5
   2     4 1     8 2     7 1     0 0     0 0     0 0    2.730900    0.135400    4.908500     1XA   0  0.08250  0.08250 JIWK C3      6
  16     6 1    11 1     0 0     0 0     0 0     0 0    2.237900    0.972900    3.947100     1XA   0 -0.53250 -0.53250 JIWK O3      7
   2     6 2    12 1     9 1     0 0     0 0     0 0    1.921300   -0.762500    5.579200     1XA   0 -0.15000 -0.15000 JIWK C4      8
   2     1 2     8 1    13 1     0 0     0 0     0 0    2.504300   -1.579200    6.545900     1XA   0 -0.06050 -0.06050 JIWK C5      9
  42     5 1     0 0     0 0     0 0     0 0     0 0    4.246300    1.542200    3.872000     1XA   0  0.45000  0.45000 JIWK H1     10
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.290500    0.786500    3.822700     1XA   0  0.45000  0.45000 JIWK H2     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.859400   -0.846100    5.376500     1XA   0  0.15000  0.15000 JIWK H3     12
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.973800   -2.313500    7.134300     1XA   0  0.15000  0.15000 JIWK H4     13
   2     3 1    16 2    15 1     0 0     0 0     0 0    6.086700   -0.616000    6.475700     1XA   0  0.08950  0.08950 JIWK C1B    14
  31    14 1    18 2    17 1     0 0     0 0     0 0    6.892700   -1.520900    5.787400     1XA   0  0.57100  0.57100 JIWK N1B    15
   2    14 2    20 1    19 1     0 0     0 0     0 0    6.665200    0.212400    7.444200     1XA   0  0.08250  0.08250 JIWK C2B    16
  18    15 1     0 0     0 0     0 0     0 0     0 0    6.437800   -2.287200    4.870600     1XA   0 -0.75000 -0.75000 JIWK O1B    17
   2    15 2    22 1    21 1     0 0     0 0     0 0    8.252600   -1.579200    6.092600     1XA   0 -0.06050 -0.06050 JIWK C5B    18
  16    16 1    23 1     0 0     0 0     0 0     0 0    5.896600    1.113900    8.136200     1XA   0 -0.53250 -0.53250 JIWK O2B    19
   2    16 1    24 1    21 2     0 0     0 0     0 0    8.025900    0.135600    7.730000     1XA   0  0.08250  0.08250 JIWK C3B    20
   2    18 1    20 2    25 1     0 0     0 0     0 0    8.835600   -0.762400    7.059300     1XA   0 -0.15000 -0.15000 JIWK C4B    21
  41    18 1     0 0     0 0     0 0     0 0     0 0    8.783100   -2.313500    5.504300     1XA   0  0.15000  0.15000 JIWK H4B    22
  42    19 1     0 0     0 0     0 0     0 0     0 0    6.510500    1.542300    8.766400     1XA   0  0.45000  0.45000 JIWK H1B    23
  16    20 1    26 1     0 0     0 0     0 0     0 0    8.519000    0.973000    8.691400     1XA   0 -0.53250 -0.53250 JIWK O3B    24
  41    21 1     0 0     0 0     0 0     0 0     0 0    9.897500   -0.845900    7.262000     1XA   0  0.15000  0.15000 JIWK H3B    25
  42    24 1     0 0     0 0     0 0     0 0     0 0    9.466300    0.786700    8.815700     1XA   0  0.45000  0.45000 JIWK H2B    26
   27    [JIXBAT,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     9 2    10 1    12 1     0 0     0 0     0 0    0.471300    0.600800    1.058500     1XA   0  0.23600  0.23600 UNCH C1      1
   2     3 1    12 2    17 1     0 0     0 0     0 0    2.228200   -0.281600   -0.053600     1XA   0  0.30380  0.30380 UNCH C2      2
   2     2 1     4 1     8 2     0 0     0 0     0 0    2.896700   -1.080600   -1.100700     1XA   0  0.08620  0.08620 UNCH C3      3
   2     3 1     5 2    18 1     0 0     0 0     0 0    2.151900   -1.782300   -2.053600     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 2     6 1    19 1     0 0     0 0     0 0    2.809500   -2.527600   -3.033100     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     5 1     7 2    16 1     0 0     0 0     0 0    4.199900   -2.567200   -3.052500     1XA   0  0.08250  0.08250 UNCH C6      6
   2     6 2     8 1    20 1     0 0     0 0     0 0    4.950000   -1.872800   -2.106800     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     3 2     7 1    21 1     0 0     0 0     0 0    4.295000   -1.124900   -1.124600     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     1 2    13 1    15 1     0 0     0 0     0 0   -0.083700    1.811500    0.805500     1XA   0  0.17670  0.17670 UNCH C9      9
   1     1 1    14 3     0 0     0 0     0 0     0 0    0.529600    0.102300    2.405700     1XA   0  0.49210  0.49210 UNCH C10    10
   3    15 1    22 1    23 1    24 1     0 0     0 0   -0.029400    3.859000    1.910200     1XA   0  0.28000  0.28000 UNCH C11    11
  25     1 1     2 2     0 0     0 0     0 0     0 0    0.936600   -0.182500    0.011100     1XA   0 -0.62100 -0.62100 UNCH N1     12
  25     9 1    26 1    27 1     0 0     0 0     0 0   -0.222000    2.331300   -0.472900     1XA   0 -0.90000 -0.90000 UNCH N2     13
  24    10 3     0 0     0 0     0 0     0 0     0 0    0.624300   -0.312400    3.487400     1XA   0 -0.55710 -0.55710 UNCH N3     14
  16     9 1    11 1     0 0     0 0     0 0     0 0   -0.627400    2.565800    1.827400     1XA   0 -0.35670 -0.35670 UNCH O1     15
  16     6 1    25 1     0 0     0 0     0 0     0 0    4.797800   -3.308500   -4.027500     1XA   0 -0.53250 -0.53250 UNCH O2     16
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.892600    0.232500    0.668000     1XA   0  0.06000  0.06000 UNCH H1     17
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.065200   -1.756900   -2.038500     1XA   0  0.15000  0.15000 UNCH H2     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.239100   -3.077300   -3.777000     1XA   0  0.15000  0.15000 UNCH H3     19
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.035200   -1.902300   -2.118500     1XA   0  0.15000  0.15000 UNCH H4     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.883200   -0.584600   -0.387400     1XA   0  0.15000  0.15000 UNCH H5     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.336900    4.489300    1.069400     1XA   0  0.00000  0.00000 UNCH H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.063000    3.788100    1.957800     1XA   0  0.00000  0.00000 UNCH H7     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.380300    4.332100    2.832100     1XA   0  0.00000  0.00000 UNCH H8     24
  42    16 1     0 0     0 0     0 0     0 0     0 0    5.761200   -3.259000   -3.915200     1XA   0  0.45000  0.45000 UNCH H9     25
  43    13 1     0 0     0 0     0 0     0 0     0 0   -1.138800    2.759300   -0.576700     1XA   0  0.40000  0.40000 UNCH H10    26
  43    13 1     0 0     0 0     0 0     0 0     0 0   -0.084800    1.585100   -1.158600     1XA   0  0.40000  0.40000 UNCH H11    27
   21    [JIYJAC,21,21,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    7.524000    0.786500    8.168100     1XA   0 -0.22670 -0.22670 UNCH O1      1
  15    16 2     0 0     0 0     0 0     0 0     0 0    9.423300    1.372800    7.013200     1XA   0 -0.57000 -0.57000 UNCH O2      2
  16    10 1    17 1     0 0     0 0     0 0     0 0    5.077700    0.486500    9.382100     1XA   0 -0.35670 -0.35670 UNCH O3      3
  56    14 1     0 0     0 0     0 0     0 0     0 0    9.927100   -2.796500    9.886000     1XA   0 -0.14950 -0.14950 UNCH F1      4
  56    13 1     0 0     0 0     0 0     0 0     0 0    8.240100   -3.959000   11.438400     1XA   0 -0.14950 -0.14950 UNCH F2      5
  56    12 1     0 0     0 0     0 0     0 0     0 0    5.831500   -3.290900   11.967800     1XA   0 -0.14950 -0.14950 UNCH F3      6
  56    11 1     0 0     0 0     0 0     0 0     0 0    4.444200   -1.375300   11.051100     1XA   0 -0.14950 -0.14950 UNCH F4      7
   2     9 1    14 1    15 2     0 0     0 0     0 0    8.470300   -1.062400    9.192700     1XA   0  0.00000  0.00000 UNCH C1      8
   2     1 1     8 1    10 2     0 0     0 0     0 0    7.286000   -0.270700    9.047600     1XA   0  0.07670  0.07670 UNCH C2      9
   2     3 1     9 2    11 1     0 0     0 0     0 0    6.084600   -0.442100    9.622500     1XA   0  0.07670  0.07670 UNCH C3     10
   2     7 1    10 1    12 2     0 0     0 0     0 0    5.717400   -1.463700   10.587900     1XA   0  0.14950  0.14950 UNCH C4     11
   2     6 1    11 2    13 1     0 0     0 0     0 0    6.448700   -2.477500   11.074500     1XA   0  0.14950  0.14950 UNCH C5     12
   2     5 1    12 1    14 2     0 0     0 0     0 0    7.811200   -2.849000   10.789000     1XA   0  0.14950  0.14950 UNCH C6     13
   2     4 1     8 1    13 2     0 0     0 0     0 0    8.692400   -2.245800    9.981500     1XA   0  0.14950  0.14950 UNCH C7     14
   2     8 2    16 1    21 1     0 0     0 0     0 0    9.419600   -0.518500    8.433300     1XA   0 -0.13560 -0.13560 UNCH C8     15
   2     1 1     2 2    15 1     0 0     0 0     0 0    8.825800    0.645700    7.787400     1XA   0  0.70560  0.70560 UNCH C9     16
   3     3 1    18 1    19 1    20 1     0 0     0 0    4.227800    0.066800    8.313700     1XA   0  0.28000  0.28000 UNCH C10    17
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.468900    0.840200    8.164000     1XA   0  0.00000  0.00000 UNCH H1     18
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.717100   -0.870400    8.558700     1XA   0  0.00000  0.00000 UNCH H2     19
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.793200   -0.042500    7.382000     1XA   0  0.00000  0.00000 UNCH H3     20
  41    15 1     0 0     0 0     0 0     0 0     0 0   10.438700   -0.826400    8.279100     1XA   0  0.15000  0.15000 UNCH H4     21
   18    [JIYREO,18,18,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    2.421700    0.426500    7.011400     1XA   0 -0.76400 -0.76400 JIYR N1      1
   2     1 1    11 1     3 2     0 0     0 0     0 0    3.334000    0.545700    7.991800     1XA   0  0.65000  0.65000 JIYR C1      2
  31     2 2    12 1     4 1     0 0     0 0     0 0    2.873300    1.436000    8.873600     1XA   0 -0.70000 -0.70000 JIYR N2      3
   2     3 1    13 1     5 2     0 0     0 0     0 0    1.647400    1.918800    8.476400     1XA   0  0.20000  0.20000 JIYR C2      4
   2     1 1     4 2     8 1     0 0     0 0     0 0    1.334200    1.300700    7.291000     1XA   0  0.44200  0.44200 JIYR C3      5
   3     1 1    15 1    14 1     7 1     0 0     0 0    2.591200   -0.486100    5.868500     1XA   0  0.51400  0.51400 JIYR C4      6
   3     6 1    18 1    17 1    16 1     0 0     0 0    3.217000    0.220200    4.681200     1XA   0  0.00000  0.00000 JIYR C5      7
  31     5 1    10 2     9 1     0 0     0 0     0 0    0.182800    1.478800    6.497300     1XA   0  0.94800  0.94800 JIYR N3      8
  18     8 1     0 0     0 0     0 0     0 0     0 0   -0.669800    2.236900    6.969300     1XA   0 -0.52000 -0.52000 JIYR O1      9
  15     8 2     0 0     0 0     0 0     0 0     0 0    0.135400    0.878200    5.421800     1XA   0 -0.52000 -0.52000 JIYR O2     10
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.276800    0.013500    8.059900     1XA   0  0.15000  0.15000 JIYR H1     11
  44     3 1     0 0     0 0     0 0     0 0     0 0    3.371000    1.712200    9.720100     1XA   0  0.45000  0.45000 JIYR H2     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.150900    2.650500    9.091800     1XA   0  0.15000  0.15000 JIYR H3     13
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.250900   -1.300300    6.192500     1XA   0  0.00000  0.00000 JIYR H4     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.636700   -0.953500    5.614100     1XA   0  0.00000  0.00000 JIYR H5     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.197000    0.628700    4.948600     1XA   0  0.00000  0.00000 JIYR H6     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.596900    1.053100    4.337700     1XA   0  0.00000  0.00000 JIYR H7     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.350900   -0.476700    3.848600     1XA   0  0.00000  0.00000 JIYR H8     18
   11    [JIYTOA,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     7 1     2 2     0 0     0 0     0 0     0 0    4.160300    1.954300   10.580900     1XA   0 -0.62000 -0.62000 JIYT N1      1
   2     1 2     4 1     3 1     0 0     0 0     0 0    3.484500    0.819300   10.277800     1XA   0  0.13900  0.13900 JIYT C1      2
  18     2 1     0 0     0 0     0 0     0 0     0 0    3.450200    0.465300    9.058200     1XA   0 -0.82900 -0.82900 JIYT O1      3
   2     2 1     8 1     5 2     0 0     0 0     0 0    2.867200    0.104400   11.308800     1XA   0 -0.15000 -0.15000 JIYT C2      4
   2     4 2     9 1     6 1     0 0     0 0     0 0    2.936000    0.538500   12.634000     1XA   0 -0.15000 -0.15000 JIYT C3      5
   2     5 1    10 1     7 2     0 0     0 0     0 0    3.630100    1.698900   12.924000     1XA   0 -0.15000 -0.15000 JIYT C4      6
   2     1 1     6 2    11 1     0 0     0 0     0 0    4.219700    2.364000   11.867300     1XA   0  0.16000  0.16000 JIYT C5      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.326400   -0.804800   11.062500     1XA   0  0.15000  0.15000 JIYT H1      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.449500   -0.032700   13.415000     1XA   0  0.15000  0.15000 JIYT H2      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.710900    2.074200   13.934100     1XA   0  0.15000  0.15000 JIYT H3     10
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.779200    3.279400   12.019700     1XA   0  0.15000  0.15000 JIYT H4     11
   37    [JIZWUK,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.806500   -0.516400    6.829900     1XA   0  0.00000  0.00000 UNCH H1      1
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.825100   -1.727200    6.108700     1XA   0  0.00000  0.00000 UNCH H2      2
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.090500   -1.793600    5.816800     1XA   0  0.00000  0.00000 UNCH H3      3
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.973600   -1.989100    3.354900     1XA   0  0.00000  0.00000 UNCH H4      4
  41    18 1     0 0     0 0     0 0     0 0     0 0    3.005700   -0.696700    2.684200     1XA   0  0.00000  0.00000 UNCH H5      5
  41    18 1     0 0     0 0     0 0     0 0     0 0    3.593800   -1.707000    3.979100     1XA   0  0.00000  0.00000 UNCH H6      6
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.143400    0.323300    5.305800     1XA   0  0.00000  0.00000 UNCH H7      7
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.476900    1.426300    4.109200     1XA   0  0.00000  0.00000 UNCH H8      8
  41    19 1     0 0     0 0     0 0     0 0     0 0    2.926400    1.497500    5.787800     1XA   0  0.00000  0.00000 UNCH H9      9
  49    11 1    20 1     0 0     0 0     0 0     0 0   -0.000100    1.424900    5.401300     1XA   0  0.03400  0.03400 UNCH S1     10
  26    10 1    12 1    16 1     0 0     0 0     0 0    0.811800    0.446800    4.254600     1XA   0 -0.63400 -0.63400 UNCH N1     11
  60    11 1    13 1    14 1    15 1     0 0     0 0    0.503300    0.920100    2.568200     1XA   0  1.45730  1.45730 UNCH SI1    12
  57    12 1     0 0     0 0     0 0     0 0     0 0    2.001000    2.032800    1.739200     1XA   0 -0.37010 -0.37010 UNCH CL1    13
  57    12 1     0 0     0 0     0 0     0 0     0 0    0.233800   -0.698900    1.345200     1XA   0 -0.37010 -0.37010 UNCH CL2    14
  57    12 1     0 0     0 0     0 0     0 0     0 0   -1.197100    2.030100    2.272500     1XA   0 -0.37010 -0.37010 UNCH CL3    15
   3    11 1    17 1    18 1    19 1     0 0     0 0    2.120700   -0.223500    4.665100     1XA   0  0.27000  0.27000 UNCH C1     16
   3     1 1     2 1     3 1    16 1     0 0     0 0    1.937500   -1.108800    5.924500     1XA   0  0.00000  0.00000 UNCH C2     17
   3     4 1     5 1     6 1    16 1     0 0     0 0    2.694600   -1.202400    3.602800     1XA   0  0.00000  0.00000 UNCH C3     18
   3     7 1     8 1     9 1    16 1     0 0     0 0    3.220500    0.818900    4.980700     1XA   0  0.00000  0.00000 UNCH C4     19
  26    10 1    21 1    22 1     0 0     0 0     0 0   -0.811700    0.446500    6.548100     1XA   0 -0.63400 -0.63400 UNCH N1F    20
  60    20 1    23 1    24 1    25 1     0 0     0 0   -0.503300    0.919900    8.234400     1XA   0  1.45730  1.45730 UNCH SI1F   21
   3    20 1    26 1    27 1    28 1     0 0     0 0   -2.120500   -0.224100    6.137600     1XA   0  0.27000  0.27000 UNCH C1F    22
  57    21 1     0 0     0 0     0 0     0 0     0 0   -2.001300    2.032200    9.063500     1XA   0 -0.37010 -0.37010 UNCH CL1F   23
  57    21 1     0 0     0 0     0 0     0 0     0 0   -0.233500   -0.699100    9.457400     1XA   0 -0.37010 -0.37010 UNCH CL2F   24
  57    21 1     0 0     0 0     0 0     0 0     0 0    1.196800    2.030300    8.530200     1XA   0 -0.37010 -0.37010 UNCH CL3F   25
   3    22 1    29 1    30 1    31 1     0 0     0 0   -1.937000   -1.109200    4.878100     1XA   0  0.00000  0.00000 UNCH C2F    26
   3    22 1    32 1    33 1    34 1     0 0     0 0   -2.694200   -1.203100    7.199800     1XA   0  0.00000  0.00000 UNCH C3F    27
   3    22 1    35 1    36 1    37 1     0 0     0 0   -3.220500    0.818100    5.821900     1XA   0  0.00000  0.00000 UNCH C4F    28
  41    26 1     0 0     0 0     0 0     0 0     0 0   -1.806200   -0.516800    3.972700     1XA   0  0.00000  0.00000 UNCH H1F    29
  41    26 1     0 0     0 0     0 0     0 0     0 0   -2.824500   -1.727900    4.693900     1XA   0  0.00000  0.00000 UNCH H2F    30
  41    26 1     0 0     0 0     0 0     0 0     0 0   -1.090000   -1.793800    4.985700     1XA   0  0.00000  0.00000 UNCH H3F    31
  41    27 1     0 0     0 0     0 0     0 0     0 0   -1.972900   -1.989700    7.447700     1XA   0  0.00000  0.00000 UNCH H4F    32
  41    27 1     0 0     0 0     0 0     0 0     0 0   -3.005400   -0.697500    8.118400     1XA   0  0.00000  0.00000 UNCH H5F    33
  41    27 1     0 0     0 0     0 0     0 0     0 0   -3.593300   -1.707900    6.823400     1XA   0  0.00000  0.00000 UNCH H6F    34
  41    28 1     0 0     0 0     0 0     0 0     0 0   -4.143400    0.322300    5.496800     1XA   0  0.00000  0.00000 UNCH H7F    35
  41    28 1     0 0     0 0     0 0     0 0     0 0   -3.477100    1.425400    6.693500     1XA   0  0.00000  0.00000 UNCH H8F    36
  41    28 1     0 0     0 0     0 0     0 0     0 0   -2.926600    1.496900    5.014900     1XA   0  0.00000  0.00000 UNCH H9F    37
   16    [JOFDUD,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     3 1     4 1     5 1     6 1     0 0     0 0   -1.097900    3.130500    3.302800     1XA   0  0.64150  0.64150 UNCH SI1     1
  57     3 1     0 0     0 0     0 0     0 0     0 0    0.306500    0.535200    3.034900     1XA   0 -0.29000 -0.29000 UNCH CL1     2
   3     1 1     2 1     9 1    10 1     0 0     0 0    0.023800    1.915200    4.121300     1XA   0  0.20950  0.20950 UNCH C1      3
   3     1 1    11 1    12 1    13 1     0 0     0 0   -0.356700    3.897100    1.788800     1XA   0 -0.08050 -0.08050 UNCH C2      4
   3     1 1    14 1    15 1    16 1     0 0     0 0   -2.792800    2.455300    2.986300     1XA   0 -0.08050 -0.08050 UNCH C3      5
  25     1 1     7 2     0 0     0 0     0 0     0 0   -1.321600    4.442300    4.427200     1XA   0 -0.70000 -0.70000 UNCH N1      6
   1     6 2     8 2     0 0     0 0     0 0     0 0   -1.697600    5.453700    4.880000     1XA   0  0.78700  0.78700 UNCH C4      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -2.075800    6.469000    5.332900     1XA   0 -0.48700 -0.48700 UNCH O1      8
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.406000    1.522100    5.046900     1XA   0  0.00000  0.00000 UNCH H1      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.997800    2.353000    4.356900     1XA   0  0.00000  0.00000 UNCH H2     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.615400    4.348700    2.009600     1XA   0  0.00000  0.00000 UNCH H3     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.206900    3.152100    1.001400     1XA   0  0.00000  0.00000 UNCH H4     12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.004900    4.680900    1.384500     1XA   0  0.00000  0.00000 UNCH H5     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.763500    1.638900    2.258100     1XA   0  0.00000  0.00000 UNCH H6     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -3.241500    2.065900    3.905400     1XA   0  0.00000  0.00000 UNCH H7     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -3.459100    3.228300    2.590900     1XA   0  0.00000  0.00000 UNCH H8     16
   25    [KAFXIY,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     8 1     0 0     0 0     0 0     0 0     0 0    2.126500    1.281100    3.610300     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57     8 1     0 0     0 0     0 0     0 0     0 0    1.028400    0.013800    1.158500     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  15     7 2     0 0     0 0     0 0     0 0     0 0    1.681900   -2.150300    3.931100     1XA   0 -0.57000 -0.57000 UNCH O1      3
   3     5 1     6 1    14 1    15 1     0 0     0 0    4.415400   -2.993900    2.776700     1XA   0 -0.20000 -0.20000 UNCH C1      4
   3     4 1     6 1    16 1    17 1     0 0     0 0    3.542500   -3.152100    1.558200     1XA   0 -0.20000 -0.20000 UNCH C2      5
   3     4 1     5 1     7 1     9 1     0 0     0 0    3.476900   -1.898600    2.375300     1XA   0 -0.07600 -0.07600 UNCH C3      6
   2     3 2     6 1     8 1     0 0     0 0     0 0    2.311700   -1.491700    3.135900     1XA   0  0.51700  0.51700 UNCH C4      7
   3     1 1     2 1     7 1     9 1     0 0     0 0    2.332100   -0.084800    2.434500     1XA   0  0.63300  0.63300 UNCH C5      8
   3     6 1     8 1    10 1    13 1     0 0     0 0    3.831900   -0.483000    1.968700     1XA   0  0.15200  0.15200 UNCH C6      9
   3     9 1    11 1    12 1    18 1     0 0     0 0    4.146200   -0.271400    0.471300     1XA   0 -0.17600 -0.17600 UNCH C7     10
   3    10 1    12 1    19 1    20 1     0 0     0 0    4.551400    1.051200   -0.124100     1XA   0 -0.20000 -0.20000 UNCH C8     11
   3    10 1    11 1    21 1    22 1     0 0     0 0    5.515100   -0.103900   -0.131600     1XA   0 -0.20000 -0.20000 UNCH C9     12
   3     9 1    23 1    24 1    25 1     0 0     0 0    4.928500    0.100500    2.893200     1XA   0  0.00000  0.00000 UNCH C10    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.478900   -2.863000    2.614400     1XA   0  0.10000  0.10000 UNCH H1     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.170700   -3.586500    3.652500     1XA   0  0.10000  0.10000 UNCH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.034000   -3.138000    0.592500     1XA   0  0.10000  0.10000 UNCH H3     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.716700   -3.853900    1.621500     1XA   0  0.10000  0.10000 UNCH H4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.441800   -0.855500   -0.117900     1XA   0  0.10000  0.10000 UNCH H5     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.100400    1.342100   -1.067400     1XA   0  0.10000  0.10000 UNCH H6     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.768100    1.888300    0.528900     1XA   0  0.10000  0.10000 UNCH H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.713200   -0.590200   -1.081500     1XA   0  0.10000  0.10000 UNCH H8     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.388200   -0.034000    0.504900     1XA   0  0.10000  0.10000 UNCH H9     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.705600   -0.078300    3.951500     1XA   0  0.00000  0.00000 UNCH H10    23
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.900100   -0.363900    2.695800     1XA   0  0.00000  0.00000 UNCH H11    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.033800    1.180900    2.754000     1XA   0  0.00000  0.00000 UNCH H12    25
   35    [KAGBOJ,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     9 1     2 1     0 0     0 0     0 0     0 0    6.181000    0.605100    1.829200     1XA   0 -0.15920 -0.15920 KAGB O1      1
   2     1 1    12 1     3 2     0 0     0 0     0 0    6.447000    1.867800    1.330700     1XA   0  0.04830  0.04830 KAGB C1      2
   2     2 2    22 1     4 1     0 0     0 0     0 0    7.646900    2.464800    1.342200     1XA   0 -0.13560 -0.13560 KAGB C2      3
   2     3 1    11 2    10 1     0 0     0 0     0 0    8.789300    1.748500    1.928600     1XA   0  0.46940  0.46940 KAGB C3      4
   2    23 1    10 1     6 2     0 0     0 0     0 0    9.538100   -0.355700    3.041300     1XA   0 -0.15000 -0.15000 KAGB C4      5
   2     5 2    24 1     7 1     0 0     0 0     0 0    9.251800   -1.627200    3.540500     1XA   0 -0.15000 -0.15000 KAGB C5      6
   2     6 1    25 1     8 2     0 0     0 0     0 0    7.952300   -2.132800    3.461700     1XA   0 -0.15000 -0.15000 KAGB C6      7
   2     7 2    26 1     9 1     0 0     0 0     0 0    6.935800   -1.368700    2.883800     1XA   0 -0.15000 -0.15000 KAGB C7      8
   2     1 1     8 1    10 2     0 0     0 0     0 0    7.220200   -0.097700    2.384700     1XA   0  0.08250  0.08250 KAGB C8      9
   2     4 1     5 1     9 2     0 0     0 0     0 0    8.517000    0.405100    2.463800     1XA   0  0.08620  0.08620 KAGB C9     10
  15     4 2     0 0     0 0     0 0     0 0     0 0    9.904100    2.253900    1.963100     1XA   0 -0.57000 -0.57000 KAGB O2     11
   2     2 1    17 1    13 2     0 0     0 0     0 0    5.274200    2.546300    0.747800     1XA   0  0.02840  0.02840 KAGB C10    12
   2    12 2    18 1    14 1     0 0     0 0     0 0    4.575200    3.522300    1.493800     1XA   0  0.08250  0.08250 KAGB C11    13
   2    13 1    32 1    15 2     0 0     0 0     0 0    3.466600    4.156500    0.926400     1XA   0 -0.15000 -0.15000 KAGB C12    14
   2    14 2    31 1    16 1     0 0     0 0     0 0    3.053000    3.829300   -0.365100     1XA   0 -0.15000 -0.15000 KAGB C13    15
   2    15 1    30 1    17 2     0 0     0 0     0 0    3.740500    2.867500   -1.105800     1XA   0 -0.15000 -0.15000 KAGB C14    16
   2    12 1    16 2    20 1     0 0     0 0     0 0    4.852200    2.219500   -0.560700     1XA   0  0.08250  0.08250 KAGB C15    17
  16    13 1    19 1     0 0     0 0     0 0     0 0    5.051800    3.781800    2.755200     1XA   0 -0.36250 -0.36250 KAGB O3     18
   3    18 1    35 1    34 1    33 1     0 0     0 0    4.351500    4.733500    3.544600     1XA   0  0.28000  0.28000 KAGB C16    19
  16    17 1    21 1     0 0     0 0     0 0     0 0    5.594200    1.271200   -1.221000     1XA   0 -0.36250 -0.36250 KAGB O4     20
   3    20 1    29 1    28 1    27 1     0 0     0 0    5.164800    0.880200   -2.517800     1XA   0  0.28000  0.28000 KAGB C17    21
  41     3 1     0 0     0 0     0 0     0 0     0 0    7.828600    3.453400    0.943300     1XA   0  0.15000  0.15000 KAGB H1     22
  41     5 1     0 0     0 0     0 0     0 0     0 0   10.549500    0.039900    3.101400     1XA   0  0.15000  0.15000 KAGB H2     23
  41     6 1     0 0     0 0     0 0     0 0     0 0   10.041900   -2.223500    3.990700     1XA   0  0.15000  0.15000 KAGB H3     24
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.730900   -3.123700    3.851000     1XA   0  0.15000  0.15000 KAGB H4     25
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.924900   -1.762800    2.822700     1XA   0  0.15000  0.15000 KAGB H5     26
  41    21 1     0 0     0 0     0 0     0 0     0 0    5.848100    0.104200   -2.876100     1XA   0  0.00000  0.00000 KAGB H6     27
  41    21 1     0 0     0 0     0 0     0 0     0 0    4.158700    0.449100   -2.488500     1XA   0  0.00000  0.00000 KAGB H7     28
  41    21 1     0 0     0 0     0 0     0 0     0 0    5.217400    1.718800   -3.219600     1XA   0  0.00000  0.00000 KAGB H8     29
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.383700    2.650300   -2.107100     1XA   0  0.15000  0.15000 KAGB H9     30
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.189400    4.328700   -0.798300     1XA   0  0.15000  0.15000 KAGB H10    31
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.901200    4.911800    1.462100     1XA   0  0.15000  0.15000 KAGB H11    32
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.856400    4.800300    4.513200     1XA   0  0.00000  0.00000 KAGB H12    33
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.382600    5.726600    3.084700     1XA   0  0.00000  0.00000 KAGB H13    34
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.320800    4.412900    3.728600     1XA   0  0.00000  0.00000 KAGB H14    35
   28    [KAKGOS,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1    12 1     0 0     0 0     0 0     0 0    1.955500    5.692000    0.128800     1XA   0 -0.31850 -0.31850 UNCH S1      1
  25     9 1    10 1    12 1     0 0     0 0     0 0    3.610900    7.803300   -0.063000     1XA   0 -0.40200 -0.40200 UNCH N1      2
  15    10 2     0 0     0 0     0 0     0 0     0 0    3.229700    9.958000    0.811700     1XA   0 -0.57000 -0.57000 UNCH O1      3
   2     1 1     5 2     9 1     0 0     0 0     0 0    1.965500    6.706800   -1.330700     1XA   0  0.10150  0.10150 UNCH C1      4
   2     4 2     6 1    16 1     0 0     0 0     0 0    1.152600    6.552500   -2.443000     1XA   0 -0.15000 -0.15000 UNCH C2      5
   2     5 1     7 2    17 1     0 0     0 0     0 0    1.244300    7.490800   -3.475600     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     6 2     8 1    18 1     0 0     0 0     0 0    2.132500    8.572900   -3.380500     1XA   0 -0.15000 -0.15000 UNCH C4      7
   2     7 1     9 2    19 1     0 0     0 0     0 0    2.945600    8.725100   -2.255700     1XA   0 -0.15000 -0.15000 UNCH C5      8
   2     2 1     4 1     8 2     0 0     0 0     0 0    2.856900    7.776700   -1.247800     1XA   0  0.11700  0.11700 UNCH C6      9
   2     2 1     3 2    11 1     0 0     0 0     0 0    3.314700    8.752300    0.882600     1XA   0  0.57700  0.57700 UNCH C7     10
   3    10 1    12 1    14 1    15 1     0 0     0 0    3.052600    7.684500    1.987700     1XA   0  0.05300  0.05300 UNCH C8     11
   3     1 1     2 1    11 1    13 1     0 0     0 0    3.389000    6.650200    0.849500     1XA   0  0.44200  0.44200 UNCH C9     12
   3    12 1    20 1    21 1    22 1     0 0     0 0    4.628600    5.773200    0.924800     1XA   0  0.00000  0.00000 UNCH C10    13
   3    11 1    23 1    24 1    25 1     0 0     0 0    1.627200    7.746200    2.545200     1XA   0  0.00000  0.00000 UNCH C11    14
   3    11 1    26 1    27 1    28 1     0 0     0 0    4.063100    7.765000    3.137200     1XA   0  0.00000  0.00000 UNCH C12    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.449000    5.728600   -2.510500     1XA   0  0.15000  0.15000 UNCH H1     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.613000    7.388600   -4.355700     1XA   0  0.15000  0.15000 UNCH H2     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.184000    9.302100   -4.186000     1XA   0  0.15000  0.15000 UNCH H3     18
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.627300    9.566000   -2.172300     1XA   0  0.15000  0.15000 UNCH H4     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.819600    5.253800   -0.021800     1XA   0  0.00000  0.00000 UNCH H5     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.528900    6.355100    1.149100     1XA   0  0.00000  0.00000 UNCH H6     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.521400    5.014800    1.708100     1XA   0  0.00000  0.00000 UNCH H7     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.506000    8.608300    3.210900     1XA   0  0.00000  0.00000 UNCH H8     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.877500    7.853700    1.754600     1XA   0  0.00000  0.00000 UNCH H9     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.395100    6.843900    3.120800     1XA   0  0.00000  0.00000 UNCH H10    25
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.857000    8.627900    3.780400     1XA   0  0.00000  0.00000 UNCH H11    26
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.017100    6.863300    3.757000     1XA   0  0.00000  0.00000 UNCH H12    27
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.089800    7.877700    2.774700     1XA   0  0.00000  0.00000 UNCH H13    28
   35    [KAMCUW,35,35,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    3.272300    3.081400   10.246400     1XA   0 -0.14300 -0.14300 KAMB BR1     1
  58     3 1     0 0     0 0     0 0     0 0     0 0    0.497500    2.192500    8.992200     1XA   0 -0.14300 -0.14300 KAMB BR2     2
   3     1 1     2 1     4 1     5 1     0 0     0 0    1.450100    3.555900    9.934200     1XA   0  0.28600  0.28600 KAMB C1      3
   3     3 1     5 1    22 1    23 1     0 0     0 0    0.732100    4.267600   11.049200     1XA   0 -0.20000 -0.20000 KAMB C2      4
   3     3 1     4 1     7 1    24 1     0 0     0 0    1.004000    4.989300    9.753600     1XA   0 -0.06000 -0.06000 KAMB C3      5
   2     7 2    13 1    27 1     0 0     0 0     0 0    2.163500    7.025100   10.623100     1XA   0 -0.04100 -0.04100 KAMB C4      6
   2     5 1     6 2     8 1     0 0     0 0     0 0    1.992400    6.084600    9.679400     1XA   0 -0.02560 -0.02560 KAMB C5      7
   2     7 1     9 2    10 1     0 0     0 0     0 0    2.835800    6.239800    8.453300     1XA   0  0.61560  0.61560 KAMB C6      8
  15     8 2     0 0     0 0     0 0     0 0     0 0    2.668500    5.519600    7.473000     1XA   0 -0.57000 -0.57000 KAMB O1      9
  25     8 1    11 1    25 1     0 0     0 0     0 0    3.772400    7.229000    8.464900     1XA   0 -0.49000 -0.49000 KAMB N1     10
   2    10 1    12 2    13 1     0 0     0 0     0 0    3.888100    8.205900    9.413400     1XA   0  0.69000  0.69000 KAMB C7     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    4.648700    9.154600    9.234600     1XA   0 -0.57000 -0.57000 KAMB O2     12
  25     6 1    11 1    21 1     0 0     0 0     0 0    3.085600    8.049800   10.530700     1XA   0 -0.46910 -0.46910 KAMB N2     13
   3    15 1    16 1    33 1    34 1     0 0     0 0    0.664000    9.147300   13.902600     1XA   0  0.28000  0.28000 KAMB C8     14
  16    14 1    35 1     0 0     0 0     0 0     0 0   -0.151100    8.993800   12.741400     1XA   0 -0.68000 -0.68000 KAMB O3     15
   3    14 1    17 1    18 1    28 1     0 0     0 0    2.075300    9.628200   13.547000     1XA   0  0.28000  0.28000 KAMB C9     16
  16    16 1    21 1     0 0     0 0     0 0     0 0    2.758300    8.565800   12.839700     1XA   0 -0.56000 -0.56000 KAMB O4     17
   3    16 1    19 1    20 1    29 1     0 0     0 0    2.089800   10.861600   12.640600     1XA   0  0.28000  0.28000 KAMB C10    18
  16    18 1    30 1     0 0     0 0     0 0     0 0    3.207300   11.689500   12.979200     1XA   0 -0.68000 -0.68000 KAMB O5     19
   3    18 1    21 1    31 1    32 1     0 0     0 0    2.303000   10.288200   11.262600     1XA   0  0.00000  0.00000 KAMB C11    20
   3    13 1    17 1    20 1    26 1     0 0     0 0    3.174300    9.077400   11.562600     1XA   0  0.58010  0.58010 KAMB C12    21
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.295700    4.529200   11.937700     1XA   0  0.10000  0.10000 KAMB H1     22
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.294300    3.992300   11.265300     1XA   0  0.10000  0.10000 KAMB H2     23
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.150000    5.158600    9.102700     1XA   0  0.10000  0.10000 KAMB H3     24
  43    10 1     0 0     0 0     0 0     0 0     0 0    4.315500    7.351200    7.625000     1XA   0  0.37000  0.37000 KAMB H4     25
  41    21 1     0 0     0 0     0 0     0 0     0 0    4.222500    9.384600   11.671500     1XA   0  0.00000  0.00000 KAMB H5     26
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.555300    7.010100   11.523700     1XA   0  0.15000  0.15000 KAMB H6     27
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.633600    9.804600   14.473300     1XA   0  0.00000  0.00000 KAMB H7     28
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.189700   11.477100   12.727800     1XA   0  0.00000  0.00000 KAMB H8     29
  42    19 1     0 0     0 0     0 0     0 0     0 0    3.218200   12.440500   12.359100     1XA   0  0.40000  0.40000 KAMB H9     30
  41    20 1     0 0     0 0     0 0     0 0     0 0    2.788700   10.974100   10.561600     1XA   0  0.00000  0.00000 KAMB H10    31
  41    20 1     0 0     0 0     0 0     0 0     0 0    1.345200    9.979600   10.828800     1XA   0  0.00000  0.00000 KAMB H11    32
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.174500    9.868300   14.564800     1XA   0  0.00000  0.00000 KAMB H12    33
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.712900    8.174800   14.403300     1XA   0  0.00000  0.00000 KAMB H13    34
  42    15 1     0 0     0 0     0 0     0 0     0 0   -1.005200    8.637400   13.043900     1XA   0  0.40000  0.40000 KAMB H14    35
   28    [KAMJAJ,28,28,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    4.027600    1.520300    1.311900     1XA   0 -0.17700 -0.17700 KAMJ CL1     1
   2     1 1     7 1     3 2     0 0     0 0     0 0    3.034500    1.777000   -0.068800     1XA   0  0.17700  0.17700 KAMJ C1      2
   2     2 2    18 1     4 1     0 0     0 0     0 0    1.778600    1.173300   -0.140600     1XA   0 -0.15000 -0.15000 KAMJ C2      3
   2     3 1    19 1     5 2     0 0     0 0     0 0    0.971300    1.379300   -1.260900     1XA   0 -0.15000 -0.15000 KAMJ C3      4
   2     4 2     8 1     6 1     0 0     0 0     0 0    1.436000    2.186200   -2.299600     1XA   0  0.08620  0.08620 KAMJ C4      5
   2     5 1    20 1     7 2     0 0     0 0     0 0    2.688400    2.800600   -2.229900     1XA   0 -0.15000 -0.15000 KAMJ C5      6
   2     2 1     6 2    21 1     0 0     0 0     0 0    3.491500    2.589900   -1.107500     1XA   0 -0.15000 -0.15000 KAMJ C6      7
   2     5 1    13 2     9 1     0 0     0 0     0 0    0.591300    2.415000   -3.473700     1XA   0 -0.14320 -0.14320 KAMJ C7      8
   3     8 1    23 1    22 1    14 1     0 0     0 0   -0.563800    3.379200   -3.384500     1XA   0  0.31660  0.31660 KAMJ C8      9
   2    24 1    15 2    14 1     0 0     0 0     0 0   -2.768900    2.493700   -4.245400     1XA   0  0.03650  0.03650 KAMJ C9     10
   2    25 1    16 2    15 1     0 0     0 0     0 0   -3.467000    1.735900   -2.420300     1XA   0  0.36600  0.36600 KAMJ C10    11
   3    28 1    27 1    26 1    13 1     0 0     0 0    1.859100    0.808900   -4.839600     1XA   0  0.09900  0.09900 KAMJ C11    12
  31     8 2    12 1    17 1     0 0     0 0     0 0    0.795800    1.810600   -4.625300     1XA   0  0.53000  0.53000 KAMJ N1     13
  25     9 1    10 1    16 1     0 0     0 0     0 0   -1.840100    2.699300   -3.273700     1XA   0  0.31400  0.31400 KAMJ N2     14
  25    10 2    11 1     0 0     0 0     0 0     0 0   -3.814700    1.886900   -3.731300     1XA   0 -0.56530 -0.56530 KAMJ N3     15
  25    11 2    14 1     0 0     0 0     0 0     0 0   -2.263600    2.212700   -2.089000     1XA   0 -0.70680 -0.70680 KAMJ N4     16
  18    13 1     0 0     0 0     0 0     0 0     0 0    0.061800    2.095200   -5.629800     1XA   0 -0.63300 -0.63300 KAMJ O1     17
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.420700    0.546600    0.672600     1XA   0  0.15000  0.15000 KAMJ H1     18
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.009600    0.911000   -1.307200     1XA   0  0.15000  0.15000 KAMJ H2     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.045300    3.443100   -3.031000     1XA   0  0.15000  0.15000 KAMJ H3     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.468300    3.063400   -1.044000     1XA   0  0.15000  0.15000 KAMJ H4     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.595700    4.045400   -4.253100     1XA   0  0.00000  0.00000 KAMJ H5     22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.460000    4.013600   -2.496500     1XA   0  0.00000  0.00000 KAMJ H6     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.632700    2.791600   -5.276300     1XA   0  0.15000  0.15000 KAMJ H7     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -4.109300    1.265000   -1.687300     1XA   0  0.15000  0.15000 KAMJ H8     25
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.724200    0.353000   -5.824500     1XA   0  0.00000  0.00000 KAMJ H9     26
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.781800    0.034300   -4.073200     1XA   0  0.00000  0.00000 KAMJ H10    27
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.827300    1.312600   -4.801500     1XA   0  0.00000  0.00000 KAMJ H11    28
   21    [KANWEB,21,21,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    6.500700    2.598500    5.285600     1XA   0  0.44140  0.44140 UNCH S1      1
  25     1 1     8 2     0 0     0 0     0 0     0 0    6.338500    3.333300    3.801800     1XA   0 -0.50950 -0.50950 UNCH N1      2
  25     1 1     9 2     0 0     0 0     0 0     0 0    4.968800    2.841200    5.887600     1XA   0 -0.50950 -0.50950 UNCH N2      3
  24    16 3     0 0     0 0     0 0     0 0     0 0    7.656300    4.180600    0.979200     1XA   0 -0.55710 -0.55710 UNCH N3      4
  24    17 3     0 0     0 0     0 0     0 0     0 0    2.852600    2.454600    8.294700     1XA   0 -0.55710 -0.55710 UNCH N4      5
  24    18 3     0 0     0 0     0 0     0 0     0 0    4.028000    6.070900   -0.465700     1XA   0 -0.55710 -0.55710 UNCH N5      6
  24    19 3     0 0     0 0     0 0     0 0     0 0   -0.341400    4.500900    6.188400     1XA   0 -0.55710 -0.55710 UNCH N6      7
   2     2 2     9 1    10 1     0 0     0 0     0 0    5.082900    3.785700    3.742100     1XA   0  0.24280  0.24280 UNCH C1      8
   2     3 2     8 1    11 1     0 0     0 0     0 0    4.294500    3.502400    4.942800     1XA   0  0.24280  0.24280 UNCH C2      9
   2     8 1    12 1    14 2     0 0     0 0     0 0    4.510200    4.500700    2.604800     1XA   0  0.04600  0.04600 UNCH C3     10
   2     9 1    13 1    15 2     0 0     0 0     0 0    2.900400    3.922300    5.056300     1XA   0  0.04600  0.04600 UNCH C4     11
   2    10 1    13 2    20 1     0 0     0 0     0 0    3.097800    4.901200    2.774300     1XA   0 -0.15000 -0.15000 UNCH C5     12
   2    11 1    12 2    21 1     0 0     0 0     0 0    2.373500    4.640900    3.877400     1XA   0 -0.15000 -0.15000 UNCH C6     13
   2    10 2    16 1    18 1     0 0     0 0     0 0    5.189600    4.794700    1.461300     1XA   0  0.13000  0.13000 UNCH C7     14
   2    11 2    17 1    19 1     0 0     0 0     0 0    2.114400    3.689800    6.144300     1XA   0  0.13000  0.13000 UNCH C8     15
   1     4 3    14 1     0 0     0 0     0 0     0 0    6.552900    4.439200    1.230000     1XA   0  0.49210  0.49210 UNCH C9     16
   1     5 3    15 1     0 0     0 0     0 0     0 0    2.556800    3.003400    7.315500     1XA   0  0.49210  0.49210 UNCH C10    17
   1     6 3    14 1     0 0     0 0     0 0     0 0    4.568700    5.497600    0.386000     1XA   0  0.49210  0.49210 UNCH C11    18
   1     7 3    15 1     0 0     0 0     0 0     0 0    0.757400    4.128200    6.190100     1XA   0  0.49210  0.49210 UNCH C12    19
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.593600    5.439500    1.971900     1XA   0  0.15000  0.15000 UNCH H1     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.340800    4.989400    3.879800     1XA   0  0.15000  0.15000 UNCH H2     21
   40    [KANZOO,40,40,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    0.722300    9.504500    4.519000     1XA   0 -0.17700 -0.17700 UNCH CL1     1
  57     7 1     0 0     0 0     0 0     0 0     0 0    2.736600    7.549800    8.818700     1XA   0 -0.17700 -0.17700 UNCH CL2     2
  57     9 1     0 0     0 0     0 0     0 0     0 0    4.650800    2.811100    7.063200     1XA   0 -0.17700 -0.17700 UNCH CL3     3
  25     5 2    12 1     0 0     0 0     0 0     0 0    1.854800    7.175900    4.532800     1XA   0 -0.62000 -0.62000 UNCH N1      4
   2     1 1     4 2     6 1     0 0     0 0     0 0    1.521500    8.216700    5.295800     1XA   0  0.79700  0.79700 UNCH C1      5
  25     5 1     7 2     0 0     0 0     0 0     0 0    1.774400    8.357400    6.588500     1XA   0 -0.62000 -0.62000 UNCH N2      6
   2     2 1     6 2    13 1     0 0     0 0     0 0    2.428200    7.312300    7.134900     1XA   0  0.48700  0.48700 UNCH C2      7
  25     9 2    13 1     0 0     0 0     0 0     0 0    3.508000    5.136200    7.096400     1XA   0 -0.62000 -0.62000 UNCH N3      8
   2     3 1     8 2    10 1     0 0     0 0     0 0    3.823300    4.101100    6.319600     1XA   0  0.79700  0.79700 UNCH C3      9
  25     9 1    11 2     0 0     0 0     0 0     0 0    3.550600    3.972900    5.024900     1XA   0 -0.62000 -0.62000 UNCH N4     10
   2    10 2    12 1    14 1     0 0     0 0     0 0    2.908200    5.006000    4.446200     1XA   0  0.41000  0.41000 UNCH C4     11
   2     4 1    11 1    13 2     0 0     0 0     0 0    2.503100    6.152800    5.145200     1XA   0  0.31000  0.31000 UNCH C5     12
   2     7 1     8 1    12 2     0 0     0 0     0 0    2.844800    6.151400    6.492200     1XA   0  0.31000  0.31000 UNCH C6     13
  25    11 1    15 1    27 1     0 0     0 0     0 0    2.512800    4.888900    3.093000     1XA   0 -0.86910 -0.86910 UNCH N5     14
   3    14 1    16 1    25 1    28 1     0 0     0 0    3.394800    4.088200    2.255200     1XA   0  0.64910  0.64910 UNCH C7     15
   3    15 1    17 1    23 1    29 1     0 0     0 0    2.739500    3.847400    0.879100     1XA   0  0.28000  0.28000 UNCH C8     16
   3    16 1    18 1    24 1    30 1     0 0     0 0    3.786300    4.287600   -0.098300     1XA   0  0.28000  0.28000 UNCH C9     17
   3    17 1    19 1    25 1    31 1     0 0     0 0    4.653000    5.264500    0.671500     1XA   0  0.28000  0.28000 UNCH C10    18
   3    18 1    26 1    32 1    33 1     0 0     0 0    4.175700    6.719700    0.580800     1XA   0  0.28000  0.28000 UNCH C11    19
   3    21 1    22 1    23 1    24 1     0 0     0 0    3.605200    2.015500   -0.184200     1XA   0  0.56000  0.56000 UNCH C12    20
   3    20 1    34 1    35 1    36 1     0 0     0 0    4.320900    0.895900    0.558600     1XA   0  0.00000  0.00000 UNCH C13    21
   3    20 1    37 1    38 1    39 1     0 0     0 0    3.087200    1.533000   -1.535000     1XA   0  0.00000  0.00000 UNCH C14    22
  16    16 1    20 1     0 0     0 0     0 0     0 0    2.492900    2.467200    0.592400     1XA   0 -0.56000 -0.56000 UNCH O1     23
  16    17 1    20 1     0 0     0 0     0 0     0 0    4.523000    3.092300   -0.392100     1XA   0 -0.56000 -0.56000 UNCH O2     24
  16    15 1    18 1     0 0     0 0     0 0     0 0    4.602700    4.840000    2.048500     1XA   0 -0.56000 -0.56000 UNCH O3     25
  16    19 1    40 1     0 0     0 0     0 0     0 0    2.804600    6.847800    0.956500     1XA   0 -0.68000 -0.68000 UNCH O4     26
  43    14 1     0 0     0 0     0 0     0 0     0 0    2.445200    5.827800    2.686300     1XA   0  0.40000  0.40000 UNCH H1     27
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.646400    3.130800    2.724700     1XA   0  0.00000  0.00000 UNCH H2     28
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.797900    4.396000    0.772400     1XA   0  0.00000  0.00000 UNCH H3     29
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.390800    4.681700   -1.039400     1XA   0  0.00000  0.00000 UNCH H4     30
  41    18 1     0 0     0 0     0 0     0 0     0 0    5.700200    5.210300    0.354900     1XA   0  0.00000  0.00000 UNCH H5     31
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.286100    7.094100   -0.441600     1XA   0  0.00000  0.00000 UNCH H6     32
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.761400    7.347600    1.259900     1XA   0  0.00000  0.00000 UNCH H7     33
  41    21 1     0 0     0 0     0 0     0 0     0 0    3.643400    0.062400    0.771600     1XA   0  0.00000  0.00000 UNCH H8     34
  41    21 1     0 0     0 0     0 0     0 0     0 0    5.179800    0.525900   -0.011200     1XA   0  0.00000  0.00000 UNCH H9     35
  41    21 1     0 0     0 0     0 0     0 0     0 0    4.704700    1.254900    1.520000     1XA   0  0.00000  0.00000 UNCH H10    36
  41    22 1     0 0     0 0     0 0     0 0     0 0    2.371600    0.712500   -1.416200     1XA   0  0.00000  0.00000 UNCH H11    37
  41    22 1     0 0     0 0     0 0     0 0     0 0    2.565600    2.341500   -2.060000     1XA   0  0.00000  0.00000 UNCH H12    38
  41    22 1     0 0     0 0     0 0     0 0     0 0    3.907900    1.204800   -2.181400     1XA   0  0.00000  0.00000 UNCH H13    39
  42    26 1     0 0     0 0     0 0     0 0     0 0    2.587400    7.798100    0.913800     1XA   0  0.40000  0.40000 UNCH H14    40
   18    [KAPCUZ,18,18,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    1.826100    2.529400    9.615700     1XA   0 -0.75000 -0.75000 KAPC S1      1
  51     5 1     0 0     0 0     0 0     0 0     0 0    2.577100    1.468900   12.378200     1XA   0 -0.75000 -0.75000 KAPC S2      2
  25     9 1     8 1     6 1     0 0     0 0     0 0    5.256600    2.649100   10.293700     1XA   0 -0.76400 -0.76400 KAPC N1      3
  31    10 1     8 2     7 1     0 0     0 0     0 0    4.388700    4.300800   11.408100     1XA   0 -0.76400 -0.76400 KAPC N2      4
   2     1 2     2 1     8 1     0 0     0 0     0 0    2.818500    2.346500   10.962500     1XA   0  0.69600  0.69600 KAPC C1      5
   2     3 1    11 1     7 2     0 0     0 0     0 0    6.241700    3.603300   10.435300     1XA   0  0.20000  0.20000 KAPC C2      6
   2     4 1     6 2    12 1     0 0     0 0     0 0    5.698100    4.638500   11.138700     1XA   0  0.20000  0.20000 KAPC C3      7
   2     3 1     4 2     5 1     0 0     0 0     0 0    4.110700    3.074100   10.890600     1XA   0  0.60400  0.60400 KAPC C4      8
   3     3 1    15 1    14 1    13 1     0 0     0 0    5.380100    1.369100    9.605600     1XA   0  0.51400  0.51400 KAPC C5      9
   3     4 1    18 1    17 1    16 1     0 0     0 0    3.418500    5.104000   12.143400     1XA   0  0.51400  0.51400 KAPC C6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.213200    3.418700   10.013100     1XA   0  0.15000  0.15000 KAPC H1     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.076500    5.583200   11.485600     1XA   0  0.15000  0.15000 KAPC H2     12
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.430000    1.176400    9.367000     1XA   0  0.00000  0.00000 KAPC H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.805100    1.402300    8.677000     1XA   0  0.00000  0.00000 KAPC H4     14
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.015400    0.565500   10.249500     1XA   0  0.00000  0.00000 KAPC H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.815000    6.111100   12.301300     1XA   0  0.00000  0.00000 KAPC H6     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.229100    4.640500   13.114500     1XA   0  0.00000  0.00000 KAPC H7     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.490900    5.180000   11.571400     1XA   0  0.00000  0.00000 KAPC H8     18
   30    [KARYAD,30,30,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    3.139500    4.533400    5.539200     1XA   0  1.08960  1.08960 KARY S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.321800    4.750000    6.350000     1XA   0 -0.65000 -0.65000 KARY O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.839700    4.964700    6.013600     1XA   0 -0.65000 -0.65000 KARY O2      3
  24    13 3     0 0     0 0     0 0     0 0     0 0    1.182900    1.553400    6.308000     1XA   0 -0.55710 -0.55710 KARY N1      4
   3     1 1    10 1    11 1    13 1     0 0     0 0    3.076500    2.820000    5.020000     1XA   0  0.30520  0.30520 KARY C1      5
   3     1 1     7 1    14 1    15 1     0 0     0 0    3.415600    5.245400    3.881100     1XA   0  0.10520  0.10520 KARY C2      6
   3     6 1     8 1    11 1    16 1     0 0     0 0    3.736300    4.016700    2.996800     1XA   0  0.00000  0.00000 KARY C3      7
   3     7 1     9 1    17 1    18 1     0 0     0 0    5.148800    3.390800    3.119100     1XA   0  0.00000  0.00000 KARY C4      8
   3     8 1    10 1    12 1    19 1     0 0     0 0    4.867800    1.975200    3.652300     1XA   0  0.00000  0.00000 KARY C5      9
   3     5 1     9 1    20 1    21 1     0 0     0 0    4.427100    2.077500    5.123500     1XA   0  0.00000  0.00000 KARY C6     10
   3     5 1     7 1    12 1    22 1     0 0     0 0    2.831900    2.855700    3.488200     1XA   0  0.00000  0.00000 KARY C7     11
   3     9 1    11 1    23 1    24 1     0 0     0 0    3.555600    1.621400    2.962500     1XA   0  0.00000  0.00000 KARY C8     12
   1     4 3     5 1     0 0     0 0     0 0     0 0    2.012400    2.156000    5.763700     1XA   0  0.35710  0.35710 KARY C9     13
   3     6 1    25 1    26 1    27 1     0 0     0 0    4.519900    6.305700    3.900700     1XA   0  0.00000  0.00000 KARY C10    14
   3     6 1    28 1    29 1    30 1     0 0     0 0    2.120600    5.915800    3.378800     1XA   0  0.00000  0.00000 KARY C11    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.547000    4.240400    1.939100     1XA   0  0.00000  0.00000 KARY H1     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.837500    3.933000    3.769700     1XA   0  0.00000  0.00000 KARY H2     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.607100    3.331600    2.124600     1XA   0  0.00000  0.00000 KARY H3     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.686500    1.271600    3.489200     1XA   0  0.00000  0.00000 KARY H4     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.299000    1.065900    5.530100     1XA   0  0.00000  0.00000 KARY H5     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.182200    2.579100    5.734200     1XA   0  0.00000  0.00000 KARY H6     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.786100    2.940700    3.181900     1XA   0  0.00000  0.00000 KARY H7     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.634200    1.602400    1.870600     1XA   0  0.00000  0.00000 KARY H8     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.120100    0.681800    3.316900     1XA   0  0.00000  0.00000 KARY H9     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.219200    7.167700    4.507700     1XA   0  0.00000  0.00000 KARY H10    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.733400    6.666100    2.888500     1XA   0  0.00000  0.00000 KARY H11    26
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.456900    5.940200    4.328900     1XA   0  0.00000  0.00000 KARY H12    27
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.246400    6.293000    2.357600     1XA   0  0.00000  0.00000 KARY H13    28
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.271300    5.224800    3.374500     1XA   0  0.00000  0.00000 KARY H14    29
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.843500    6.765500    4.013300     1XA   0  0.00000  0.00000 KARY H15    30
   20    [KASBAH,20,20,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   -3.616500    2.084100    5.794300     1XA   0 -0.14350 -0.14350 UNCH C1      1
   2     1 2     3 1    14 1     0 0     0 0     0 0   -4.278500    1.082100    5.068600     1XA   0 -0.15000 -0.15000 UNCH C2      2
   2     2 1     4 2    15 1     0 0     0 0     0 0   -5.552200    0.658500    5.449800     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 2     5 1    16 1     0 0     0 0     0 0   -6.173300    1.226700    6.560200     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 1     6 2    17 1     0 0     0 0     0 0   -5.521800    2.217300    7.292400     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 1     5 2    18 1     0 0     0 0     0 0   -4.248100    2.644400    6.914000     1XA   0 -0.15000 -0.15000 UNCH C6      6
   3     1 1     8 1    19 1    20 1     0 0     0 0   -2.226200    2.524600    5.389700     1XA   0  0.49920  0.49920 UNCH C7      7
  26     7 1     9 1    10 1     0 0     0 0     0 0   -1.168500    1.563500    5.777000     1XA   0 -0.54770 -0.54770 UNCH N1      8
  31     8 1    12 1    13 2     0 0     0 0     0 0    0.062000    1.651200    5.132800     1XA   0  1.10600  1.10600 UNCH N2      9
   1     8 1    11 3     0 0     0 0     0 0     0 0   -1.097500    1.002400    6.988800     1XA   0  0.68310  0.68310 UNCH C8     10
  24    10 3     0 0     0 0     0 0     0 0     0 0   -1.069700    0.552900    8.056600     1XA   0 -0.55710 -0.55710 UNCH N3     11
  18     9 1     0 0     0 0     0 0     0 0     0 0    0.926500    0.837800    5.461500     1XA   0 -0.52000 -0.52000 UNCH O1     12
  15     9 2     0 0     0 0     0 0     0 0     0 0    0.148800    2.528700    4.271900     1XA   0 -0.52000 -0.52000 UNCH O2     13
  41     2 1     0 0     0 0     0 0     0 0     0 0   -3.806300    0.622200    4.202700     1XA   0  0.15000  0.15000 UNCH H1     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.059700   -0.118600    4.883500     1XA   0  0.15000  0.15000 UNCH H2     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.164000    0.893100    6.858900     1XA   0  0.15000  0.15000 UNCH H3     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.005200    2.653500    8.163200     1XA   0  0.15000  0.15000 UNCH H4     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.754400    3.412400    7.506000     1XA   0  0.15000  0.15000 UNCH H5     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.001900    3.504800    5.830800     1XA   0  0.00000  0.00000 UNCH H6     19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.245500    2.669400    4.301600     1XA   0  0.00000  0.00000 UNCH H7     20
   25    [KASBOV,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     7 1     6 2     2 1     0 0     0 0     0 0   -0.207600    2.317800   -0.635800     1XA   0  0.07300  0.07300 KASB C1      1
   2     1 1    16 1     3 2     0 0     0 0     0 0    0.575500    3.473800   -0.578300     1XA   0 -0.15000 -0.15000 KASB C2      2
   2     2 2    14 1     4 1     0 0     0 0     0 0    0.927700    4.026800    0.658900     1XA   0  0.08250  0.08250 KASB C3      3
   2     3 1    15 1     5 2     0 0     0 0     0 0    0.487800    3.410800    1.849700     1XA   0  0.08250  0.08250 KASB C4      4
   2     4 2    17 1     6 1     0 0     0 0     0 0   -0.295800    2.253700    1.779900     1XA   0 -0.15000 -0.15000 KASB C5      5
   2     1 2     5 1    18 1     0 0     0 0     0 0   -0.642000    1.709500    0.540400     1XA   0 -0.15000 -0.15000 KASB C6      6
   1     1 1     8 3     0 0     0 0     0 0     0 0   -0.564200    1.757500   -1.902700     1XA   0 -0.07300 -0.07300 KASB C7      7
   1     7 3     9 1     0 0     0 0     0 0     0 0   -0.863900    1.286600   -2.966700     1XA   0 -0.10500 -0.10500 KASB C8      8
   2     8 1    13 2    12 1     0 0     0 0     0 0   -1.222500    0.723300   -4.235200     1XA   0  0.82500  0.82500 KASB C9      9
   3    22 1    21 1    20 1    14 1     0 0     0 0    2.154700    5.807900   -0.361400     1XA   0  0.28000  0.28000 KASB C10    10
   3    25 1    24 1    23 1    15 1     0 0     0 0    0.452200    3.423600    4.239600     1XA   0  0.28000  0.28000 KASB C11    11
  16     9 1    19 1     0 0     0 0     0 0     0 0   -0.742300    1.402400   -5.292400     1XA   0 -0.65000 -0.65000 KASB O1     12
  15     9 2     0 0     0 0     0 0     0 0     0 0   -1.901600   -0.281200   -4.358000     1XA   0 -0.57000 -0.57000 KASB O2     13
  16     3 1    10 1     0 0     0 0     0 0     0 0    1.692000    5.157800    0.813400     1XA   0 -0.36250 -0.36250 KASB O3     14
  16     4 1    11 1     0 0     0 0     0 0     0 0    0.875900    4.014900    3.020000     1XA   0 -0.36250 -0.36250 KASB O4     15
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.898600    3.924700   -1.510700     1XA   0  0.15000  0.15000 KASB H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.654000    1.750000    2.671300     1XA   0  0.15000  0.15000 KASB H2     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.251800    0.809500    0.503000     1XA   0  0.15000  0.15000 KASB H3     18
  42    12 1     0 0     0 0     0 0     0 0     0 0   -1.073100    0.893800   -6.060200     1XA   0  0.50000  0.50000 KASB H4     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.813900    5.153800   -0.941500     1XA   0  0.00000  0.00000 KASB H5     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.318200    6.168300   -0.969200     1XA   0  0.00000  0.00000 KASB H6     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.740100    6.679400   -0.052800     1XA   0  0.00000  0.00000 KASB H7     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.639600    3.426300    4.321900     1XA   0  0.00000  0.00000 KASB H8     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.856000    2.411800    4.349600     1XA   0  0.00000  0.00000 KASB H9     24
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.848100    4.029600    5.060400     1XA   0  0.00000  0.00000 KASB H10    25
   31    [KATNAU,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     4 1     8 1     0 0     0 0    1.209700    2.928100    0.025300     1XA   0  1.46500  1.46500 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.505300    4.177900    0.244600     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.728600    1.692700    0.615100     1XA   0 -0.65000 -0.65000 UNCH O2      3
  25     1 1    10 2     0 0     0 0     0 0     0 0    1.390100    2.705500   -1.566700     1XA   0 -0.63800 -0.63800 UNCH N1      4
  25     8 2     9 1     0 0     0 0     0 0     0 0    3.935700    3.296800    0.037600     1XA   0 -0.62100 -0.62100 UNCH N2      5
  25     7 1    11 1    20 1     0 0     0 0     0 0    4.194100    3.148200   -3.559400     1XA   0 -0.50000 -0.50000 UNCH N3      6
  25     6 1    10 1    12 1     0 0     0 0     0 0    2.886300    2.717300   -3.430500     1XA   0 -0.41910 -0.41910 UNCH N4      7
   2     1 1     5 2    14 1     0 0     0 0     0 0    2.849200    3.188400    0.760300     1XA   0  0.38680  0.38680 UNCH C1      8
   2     5 1    10 1    11 2     0 0     0 0     0 0    3.806000    3.201400   -1.307000     1XA   0  0.18540  0.18540 UNCH C2      9
   2     4 2     7 1     9 1     0 0     0 0     0 0    2.561900    2.848600   -2.076900     1XA   0  0.48560  0.48560 UNCH C3     10
   2     6 1     9 2    13 1     0 0     0 0     0 0    4.730000    3.334700   -2.279000     1XA   0 -0.03820 -0.03820 UNCH C4     11
   3     7 1    21 1    22 1    23 1     0 0     0 0    1.930600    3.055600   -4.469400     1XA   0  0.36910  0.36910 UNCH C5     12
   3    11 1    24 1    25 1    26 1     0 0     0 0    6.180400    3.619200   -2.098100     1XA   0  0.13820  0.13820 UNCH C6     13
   2     8 1    15 1    19 2     0 0     0 0     0 0    2.983500    3.291900    2.255800     1XA   0  0.08620  0.08620 UNCH C7     14
   2    14 1    16 2    27 1     0 0     0 0     0 0    4.272400    3.333700    2.815300     1XA   0 -0.15000 -0.15000 UNCH C8     15
   2    15 2    17 1    28 1     0 0     0 0     0 0    4.449800    3.431500    4.197600     1XA   0 -0.15000 -0.15000 UNCH C9     16
   2    16 1    18 2    29 1     0 0     0 0     0 0    3.342400    3.490800    5.038200     1XA   0 -0.15000 -0.15000 UNCH C10    17
   2    17 2    19 1    30 1     0 0     0 0     0 0    2.059400    3.453800    4.497700     1XA   0 -0.15000 -0.15000 UNCH C11    18
   2    14 2    18 1    31 1     0 0     0 0     0 0    1.878000    3.356000    3.113900     1XA   0 -0.15000 -0.15000 UNCH C12    19
  43     6 1     0 0     0 0     0 0     0 0     0 0    4.798900    2.597100   -4.172400     1XA   0  0.40000  0.40000 UNCH H3     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.335900    2.806300   -5.455600     1XA   0  0.00000  0.00000 UNCH H4     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.697200    4.125200   -4.449400     1XA   0  0.00000  0.00000 UNCH H5     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.002100    2.490700   -4.338600     1XA   0  0.00000  0.00000 UNCH H6     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.448600    3.729100   -1.042600     1XA   0  0.00000  0.00000 UNCH H7     24
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.452100    4.547200   -2.611400     1XA   0  0.00000  0.00000 UNCH H8     25
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.783200    2.805600   -2.514300     1XA   0  0.00000  0.00000 UNCH H9     26
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.155500    3.288800    2.180800     1XA   0  0.15000  0.15000 UNCH H10    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.453100    3.461500    4.615500     1XA   0  0.15000  0.15000 UNCH H11    28
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.477800    3.566900    6.114300     1XA   0  0.15000  0.15000 UNCH H12    29
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.193000    3.502100    5.153800     1XA   0  0.15000  0.15000 UNCH H13    30
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.855100    3.337200    2.746800     1XA   0  0.15000  0.15000 UNCH H14    31
   13    [KAVFUI,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1    12 1     0 0     0 0     0 0   -3.441400   10.690400    3.649200     1XA   0  0.45920  0.45920 UNCH N1      1
  31     1 1     3 1     4 2     0 0     0 0     0 0   -4.620200   10.965500    2.883500     1XA   0  0.88400  0.88400 UNCH N2      2
  18     2 1     0 0     0 0     0 0     0 0     0 0   -4.666400   12.106800    2.423400     1XA   0 -0.52000 -0.52000 UNCH O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -5.400800   10.016100    2.807100     1XA   0 -0.52000 -0.52000 UNCH O2      4
   2     1 1     6 1     7 2     0 0     0 0     0 0   -2.418100   11.574300    3.886700     1XA   0  0.03650  0.03650 UNCH C1      5
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.417800   12.587500    3.501300     1XA   0  0.15000  0.15000 UNCH H1      6
  25     5 2     8 1     0 0     0 0     0 0     0 0   -1.467900   11.036700    4.624100     1XA   0 -0.56530 -0.56530 UNCH N3      7
   2     7 1     9 1    12 2     0 0     0 0     0 0   -1.899300    9.747600    4.872700     1XA   0  0.30620  0.30620 UNCH C2      8
  31     8 1    10 1    11 2     0 0     0 0     0 0   -1.111800    8.826400    5.664700     1XA   0  0.96100  0.96100 UNCH N4      9
  18     9 1     0 0     0 0     0 0     0 0     0 0   -1.589900    7.694600    5.827300     1XA   0 -0.52000 -0.52000 UNCH O3     10
  15     9 2     0 0     0 0     0 0     0 0     0 0   -0.033400    9.230000    6.115800     1XA   0 -0.52000 -0.52000 UNCH O4     11
   2     1 1     8 2    13 1     0 0     0 0     0 0   -3.121400    9.508500    4.278400     1XA   0 -0.30160 -0.30160 UNCH C3     12
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.762400    8.637100    4.250500     1XA   0  0.15000  0.15000 UNCH H2     13
   28    [KAVTEG,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     2 1     6 1    10 1     0 0     0 0     0 0    4.503200    6.206200   11.355600     1XA   0 -0.64000 -0.64000 UNCH N1      1
   3     1 1     3 1    16 1    17 1     0 0     0 0    3.673500    5.062500   11.714900     1XA   0  0.55000  0.55000 UNCH C1      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    3.209700    4.309300   10.600700     1XA   0 -0.56000 -0.56000 UNCH O1      3
   3     3 1     5 1    11 1    18 1     0 0     0 0    2.390500    5.109100    9.739700     1XA   0  0.28000  0.28000 UNCH C2      4
   3     4 1     6 1    19 1    20 1     0 0     0 0    3.281700    6.189900    9.146300     1XA   0  0.00000  0.00000 UNCH C3      5
   3     1 1     5 1     7 1    21 1     0 0     0 0    3.944600    7.005400   10.269700     1XA   0  0.27000  0.27000 UNCH C4      6
   3     6 1     8 1    22 1    23 1     0 0     0 0    5.186100    7.716000    9.767800     1XA   0  0.06100  0.06100 UNCH C5      7
   2     7 1     9 2    10 1     0 0     0 0     0 0    6.212100    6.633300    9.901400     1XA   0  0.65900  0.65900 UNCH C6      8
  15     8 2     0 0     0 0     0 0     0 0     0 0    7.291500    6.598100    9.331400     1XA   0 -0.57000 -0.57000 UNCH O2      9
  16     1 1     8 1     0 0     0 0     0 0     0 0    5.741800    5.681900   10.772200     1XA   0 -0.05000 -0.05000 UNCH O3     10
   3     4 1    12 1    24 1    25 1     0 0     0 0    1.808600    4.209500    8.640800     1XA   0  0.28000  0.28000 UNCH C7     11
  16    11 1    13 1     0 0     0 0     0 0     0 0    0.842500    3.285300    9.178500     1XA   0 -0.43000 -0.43000 UNCH O4     12
   2    12 1    14 2    15 1     0 0     0 0     0 0   -0.388900    3.806700    9.423800     1XA   0  0.65900  0.65900 UNCH C8     13
  15    13 2     0 0     0 0     0 0     0 0     0 0   -0.713700    4.971000    9.236500     1XA   0 -0.57000 -0.57000 UNCH O5     14
   3    13 1    26 1    27 1    28 1     0 0     0 0   -1.297400    2.748300    9.968800     1XA   0  0.06100  0.06100 UNCH C9     15
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.811700    5.398200   12.305000     1XA   0  0.00000  0.00000 UNCH H1     16
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.239700    4.385000   12.363700     1XA   0  0.00000  0.00000 UNCH H2     17
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.581400    5.550300   10.333900     1XA   0  0.00000  0.00000 UNCH H3     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.702700    6.856200    8.495900     1XA   0  0.00000  0.00000 UNCH H4     19
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.047700    5.715700    8.518200     1XA   0  0.00000  0.00000 UNCH H5     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.218700    7.725400   10.665000     1XA   0  0.00000  0.00000 UNCH H6     21
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.472200    8.555000   10.410100     1XA   0  0.00000  0.00000 UNCH H7     22
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.094500    8.039900    8.727900     1XA   0  0.00000  0.00000 UNCH H8     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.599600    3.596200    8.195000     1XA   0  0.00000  0.00000 UNCH H9     24
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.351400    4.795300    7.834200     1XA   0  0.00000  0.00000 UNCH H10    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -2.288100    3.176900   10.145100     1XA   0  0.00000  0.00000 UNCH H11    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.904200    2.375500   10.917900     1XA   0  0.00000  0.00000 UNCH H12    27
  41    15 1     0 0     0 0     0 0     0 0     0 0   -1.394700    1.934600    9.245700     1XA   0  0.00000  0.00000 UNCH H13    28
   30    [KECSIU,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    11 1    15 1     0 0     0 0     0 0     0 0    1.266300    6.777700    5.147500     1XA   0 -0.20200 -0.20200 UNCH S1      1
  49    18 2     0 0     0 0     0 0     0 0     0 0   -1.233000    8.262600    2.890600     1XA   0 -0.38000 -0.38000 UNCH S2      2
  56    19 1     0 0     0 0     0 0     0 0     0 0    2.054000   10.170900    1.949300     1XA   0 -0.34000 -0.34000 UNCH F1      3
  56    19 1     0 0     0 0     0 0     0 0     0 0    0.382900    9.574000    0.698900     1XA   0 -0.34000 -0.34000 UNCH F2      4
  56    20 1     0 0     0 0     0 0     0 0     0 0    2.662800    8.120600    0.217800     1XA   0 -0.34000 -0.34000 UNCH F3      5
  56    20 1     0 0     0 0     0 0     0 0     0 0    2.788400    7.509700    2.297100     1XA   0 -0.34000 -0.34000 UNCH F4      6
  56    21 1     0 0     0 0     0 0     0 0     0 0    0.236700    4.317400    6.587400     1XA   0 -0.34000 -0.34000 UNCH F5      7
  56    21 1     0 0     0 0     0 0     0 0     0 0    1.415500    4.505800    8.390400     1XA   0 -0.34000 -0.34000 UNCH F6      8
  56    22 1     0 0     0 0     0 0     0 0     0 0    2.610800    3.894200    5.097300     1XA   0 -0.34000 -0.34000 UNCH F7      9
  56    22 1     0 0     0 0     0 0     0 0     0 0    3.777800    4.162400    6.916400     1XA   0 -0.34000 -0.34000 UNCH F8     10
   2     1 1    12 1    17 2     0 0     0 0     0 0    1.367500    8.510500    5.292600     1XA   0  0.10100  0.10100 UNCH C1     11
   2    11 1    13 2    23 1     0 0     0 0     0 0    1.976600    9.118700    6.465000     1XA   0 -0.15000 -0.15000 UNCH C2     12
   2    12 2    14 1    16 1     0 0     0 0     0 0    2.336800    8.461400    7.578000     1XA   0 -0.13820 -0.13820 UNCH C3     13
   2    13 1    15 2    24 1     0 0     0 0     0 0    2.117800    7.039200    7.721900     1XA   0 -0.15000 -0.15000 UNCH C4     14
   2     1 1    14 2    21 1     0 0     0 0     0 0    1.669600    6.217800    6.754100     1XA   0 -0.03720 -0.03720 UNCH C5     15
   3    13 1    25 1    26 1    27 1     0 0     0 0    2.963500    9.160800    8.751700     1XA   0  0.13820  0.13820 UNCH C6     16
   2    11 2    18 1    28 1     0 0     0 0     0 0    0.952600    9.319400    4.297700     1XA   0 -0.13560 -0.13560 UNCH C7     17
   2     2 2    17 1    19 1     0 0     0 0     0 0    0.333300    8.897200    2.999000     1XA   0  0.30460  0.30460 UNCH C8     18
   3     3 1     4 1    18 1    20 1     0 0     0 0    1.162900    9.152300    1.741100     1XA   0  0.74100  0.74100 UNCH C9     19
   3     5 1     6 1    19 1    29 1     0 0     0 0    1.912200    7.889300    1.330100     1XA   0  0.68000  0.68000 UNCH C10    20
   3     7 1     8 1    15 1    22 1     0 0     0 0    1.461600    4.734200    7.035400     1XA   0  0.81820  0.81820 UNCH C11    21
   3     9 1    10 1    21 1    30 1     0 0     0 0    2.545100    3.819900    6.451400     1XA   0  0.68000  0.68000 UNCH C12    22
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.145100   10.193800    6.425700     1XA   0  0.15000  0.15000 UNCH H1     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.341100    6.626300    8.705800     1XA   0  0.15000  0.15000 UNCH H2     24
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.093500   10.233100    8.569500     1XA   0  0.00000  0.00000 UNCH H3     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.952300    8.740700    8.965600     1XA   0  0.00000  0.00000 UNCH H4     26
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.338200    9.051200    9.644400     1XA   0  0.00000  0.00000 UNCH H5     27
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.084300   10.397600    4.367600     1XA   0  0.15000  0.15000 UNCH H6     28
  41    20 1     0 0     0 0     0 0     0 0     0 0    1.242500    7.052200    1.114800     1XA   0  0.00000  0.00000 UNCH H7     29
  41    22 1     0 0     0 0     0 0     0 0     0 0    2.359300    2.777300    6.724300     1XA   0  0.00000  0.00000 UNCH H8     30
   17    [KECSUG,17,17,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    3.768800    6.008500    5.711900     1XA   0  0.31400  0.31400 UNCH N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    3.972100    4.946300    4.889300     1XA   0 -0.70680 -0.70680 UNCH N2      2
   2     2 2     4 1     8 1     0 0     0 0     0 0    4.819100    4.159100    5.589100     1XA   0  0.33500  0.33500 UNCH C1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    5.149900    4.692700    6.816500     1XA   0 -0.56530 -0.56530 UNCH N3      4
   2     1 1     4 2    17 1     0 0     0 0     0 0    4.491200    5.820600    6.857200     1XA   0  0.31050  0.31050 UNCH C2      5
   3     1 1     7 1    12 1    13 1     0 0     0 0    2.890400    7.123400    5.324800     1XA   0  0.83560  0.83560 UNCH C3      6
   3     6 1     9 1    10 1    11 1     0 0     0 0    2.228900    6.963800    3.899800     1XA   0  0.87000  0.87000 UNCH C4      7
   3     3 1    14 1    15 1    16 1     0 0     0 0    5.351000    2.824100    5.074900     1XA   0  1.05100  1.05100 UNCH C5      8
  57     7 1     0 0     0 0     0 0     0 0     0 0    1.147300    8.392100    3.486100     1XA   0 -0.29000 -0.29000 UNCH CL1     9
  57     7 1     0 0     0 0     0 0     0 0     0 0    1.139400    5.516500    3.756700     1XA   0 -0.29000 -0.29000 UNCH CL2    10
  57     7 1     0 0     0 0     0 0     0 0     0 0    3.430700    6.898600    2.538300     1XA   0 -0.29000 -0.29000 UNCH CL3    11
  57     6 1     0 0     0 0     0 0     0 0     0 0    1.565200    7.312000    6.585600     1XA   0 -0.29000 -0.29000 UNCH CL4    12
  57     6 1     0 0     0 0     0 0     0 0     0 0    3.850900    8.690800    5.370100     1XA   0 -0.29000 -0.29000 UNCH CL5    13
  57     8 1     0 0     0 0     0 0     0 0     0 0    3.974300    1.722000    4.766000     1XA   0 -0.29000 -0.29000 UNCH CL6    14
  57     8 1     0 0     0 0     0 0     0 0     0 0    6.446000    2.053600    6.260100     1XA   0 -0.29000 -0.29000 UNCH CL7    15
  57     8 1     0 0     0 0     0 0     0 0     0 0    6.254500    3.097400    3.553600     1XA   0 -0.29000 -0.29000 UNCH CL8    16
  57     5 1     0 0     0 0     0 0     0 0     0 0    4.528500    6.907600    8.160400     1XA   0 -0.12400 -0.12400 UNCH CL9    17
   24    [KEDYAT,24,24,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    1.883300    4.208900    5.005800     1XA   0 -0.08000 -0.08000 UNCH S1      1
   2     1 1     3 2    11 1     0 0     0 0     0 0    2.275000    2.716700    4.268900     1XA   0 -0.11000 -0.11000 UNCH C1      2
   2     2 2     4 1     6 1     0 0     0 0     0 0    1.334000    1.749000    4.534100     1XA   0  0.06200  0.06200 UNCH C2      3
   2     3 1     5 2    12 1     0 0     0 0     0 0    0.282100    2.250300    5.353800     1XA   0 -0.15000 -0.15000 UNCH C3      4
   2     1 1     4 2    13 1     0 0     0 0     0 0    0.436700    3.583200    5.698400     1XA   0  0.04000  0.04000 UNCH C4      5
  16     3 1     7 1     0 0     0 0     0 0     0 0    1.336800    0.460100    4.106200     1XA   0 -0.34200 -0.34200 UNCH O1      6
   3     6 1     8 1     9 1    10 1     0 0     0 0    2.441800    0.084200    3.294800     1XA   0  0.28000  0.28000 UNCH C5      7
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.467500    0.664900    2.366500     1XA   0  0.00000  0.00000 UNCH H1      8
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.315900   -0.968800    3.025000     1XA   0  0.00000  0.00000 UNCH H2      9
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.385500    0.176700    3.843100     1XA   0  0.00000  0.00000 UNCH H3     10
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.179600    2.646600    3.683300     1XA   0  0.15000  0.15000 UNCH H4     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.553200    1.638500    5.670800     1XA   0  0.15000  0.15000 UNCH H5     12
   2     5 1    14 1    15 2     0 0     0 0     0 0   -0.436700    4.406400    6.513600     1XA   0  0.04000  0.04000 UNCH C4A    13
  49    13 1    16 1     0 0     0 0     0 0     0 0   -1.883400    3.780800    7.206200     1XA   0 -0.08000 -0.08000 UNCH S1A    14
   2    13 2    17 1    18 1     0 0     0 0     0 0   -0.282100    5.739400    6.858200     1XA   0 -0.15000 -0.15000 UNCH C3A    15
   2    14 1    17 2    19 1     0 0     0 0     0 0   -2.275000    5.273000    7.943000     1XA   0 -0.11000 -0.11000 UNCH C1A    16
   2    15 1    16 2    20 1     0 0     0 0     0 0   -1.334000    6.240700    7.677900     1XA   0  0.06200  0.06200 UNCH C2A    17
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.553200    6.351200    6.541100     1XA   0  0.15000  0.15000 UNCH H5A    18
  41    16 1     0 0     0 0     0 0     0 0     0 0   -3.179600    5.343000    8.528600     1XA   0  0.15000  0.15000 UNCH H4A    19
  16    17 1    21 1     0 0     0 0     0 0     0 0   -1.336800    7.529500    8.105800     1XA   0 -0.34200 -0.34200 UNCH O1A    20
   3    20 1    22 1    23 1    24 1     0 0     0 0   -2.441900    7.905400    8.917100     1XA   0  0.28000  0.28000 UNCH C5A    21
  41    21 1     0 0     0 0     0 0     0 0     0 0   -2.467500    7.324700    9.845500     1XA   0  0.00000  0.00000 UNCH H1A    22
  41    21 1     0 0     0 0     0 0     0 0     0 0   -2.315900    8.958500    9.186900     1XA   0  0.00000  0.00000 UNCH H2A    23
  41    21 1     0 0     0 0     0 0     0 0     0 0   -3.385600    7.812900    8.368800     1XA   0  0.00000  0.00000 UNCH H3A    24
   25    [KEFJEK,25,25,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    4.654700    0.426400    0.657100     1XA   0 -0.34300 -0.34300 UNCH O1      1
  16     7 1     8 1     0 0     0 0     0 0     0 0    6.388300   -0.751800   -0.159900     1XA   0 -0.28000 -0.28000 UNCH O2      2
  25     8 1     9 1    20 1     0 0     0 0     0 0    8.324500   -1.619000   -0.981300     1XA   0 -0.58400 -0.58400 UNCH N1      3
  25     8 2    15 1     0 0     0 0     0 0     0 0    8.062300    0.728600   -0.418000     1XA   0 -0.56530 -0.56530 UNCH N2      4
  24    16 3     0 0     0 0     0 0     0 0     0 0    6.930500    3.896400    0.601600     1XA   0 -0.55710 -0.55710 UNCH N3      5
   3     1 1    17 1    18 1    19 1     0 0     0 0    4.088300    1.653200    1.094600     1XA   0  0.28000  0.28000 UNCH C1      6
   2     1 1     2 1    15 2     0 0     0 0     0 0    5.918500    0.467000    0.243900     1XA   0  0.20300  0.20300 UNCH C2      7
   2     2 1     3 1     4 2     0 0     0 0     0 0    7.681700   -0.524600   -0.545100     1XA   0  0.56210  0.56210 UNCH C3      8
   2     3 1    10 1    14 2     0 0     0 0     0 0    9.644000   -1.748300   -1.447500     1XA   0  0.10000  0.10000 UNCH C4      9
   2     9 1    11 2    21 1     0 0     0 0     0 0   10.088200   -3.019000   -1.853200     1XA   0 -0.15000 -0.15000 UNCH C5     10
   2    10 2    12 1    22 1     0 0     0 0     0 0   11.388200   -3.220200   -2.327500     1XA   0 -0.15000 -0.15000 UNCH C6     11
   2    11 1    13 2    23 1     0 0     0 0     0 0   12.272400   -2.149900   -2.405400     1XA   0 -0.15000 -0.15000 UNCH C7     12
   2    12 2    14 1    24 1     0 0     0 0     0 0   11.854400   -0.883400   -2.009300     1XA   0 -0.15000 -0.15000 UNCH C8     13
   2     9 2    13 1    25 1     0 0     0 0     0 0   10.552200   -0.686600   -1.535100     1XA   0 -0.15000 -0.15000 UNCH C9     14
   2     4 1     7 2    16 1     0 0     0 0     0 0    6.949900    1.364400    0.081900     1XA   0  0.24620  0.24620 UNCH C10    15
   1     5 3    15 1     0 0     0 0     0 0     0 0    6.963200    2.760600    0.360500     1XA   0  0.53810  0.53810 UNCH C11    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.055700    1.458400    1.399500     1XA   0  0.00000  0.00000 UNCH H1     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.066000    2.386800    0.282300     1XA   0  0.00000  0.00000 UNCH H2     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.626600    2.046100    1.963300     1XA   0  0.00000  0.00000 UNCH H3     19
  43     3 1     0 0     0 0     0 0     0 0     0 0    7.789500   -2.477300   -0.976900     1XA   0  0.40000  0.40000 UNCH H4     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    9.420400   -3.875700   -1.804200     1XA   0  0.15000  0.15000 UNCH H5     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.707000   -4.212700   -2.635000     1XA   0  0.15000  0.15000 UNCH H6     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   13.283700   -2.300500   -2.773200     1XA   0  0.15000  0.15000 UNCH H7     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   12.539100   -0.041000   -2.066800     1XA   0  0.15000  0.15000 UNCH H8     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.271100    0.319200   -1.237500     1XA   0  0.15000  0.15000 UNCH H9     25
   21    [KEJFOU,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     7 1     4 1     3 2     2 1     0 0     0 0    1.573500    0.716300    4.588500     1XA   0  1.31820  1.31820 KEJF P1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0    0.326000   -0.037900    4.184800     1XA   0 -0.95000 -0.95000 KEJF O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.937200    0.804900    6.054400     1XA   0 -0.95000 -0.95000 KEJF O2      3
  16     1 1     9 1     0 0     0 0     0 0     0 0    1.374600    2.257500    4.063100     1XA   0 -0.55120 -0.55120 KEJF O3      4
  15    10 2     0 0     0 0     0 0     0 0     0 0    4.177700    2.232200    0.715000     1XA   0 -0.57000 -0.57000 KEJF O4      5
  25    20 1    19 1    10 1     0 0     0 0     0 0    5.353300    0.799500    1.992100     1XA   0 -0.80000 -0.80000 KEJF N1      6
   2     1 1    21 1     8 2     0 0     0 0     0 0    2.962300    0.403400    3.535500     1XA   0 -0.29700 -0.29700 KEJF C1      7
   2     7 2    10 1     9 1     0 0     0 0     0 0    3.158400    1.443800    2.712200     1XA   0 -0.12380 -0.12380 KEJF C2      8
   3     4 1     8 1    12 1    11 1     0 0     0 0    2.146100    2.554300    2.881600     1XA   0  0.41820  0.41820 KEJF C3      9
   2     5 2     6 1     8 1     0 0     0 0     0 0    4.234500    1.522200    1.710400     1XA   0  0.61560  0.61560 KEJF C4     10
   3     9 1    15 1    14 1    13 1     0 0     0 0    2.805400    3.911500    3.135700     1XA   0  0.00000  0.00000 KEJF C5     11
   3     9 1    18 1    17 1    16 1     0 0     0 0    1.161100    2.632900    1.713700     1XA   0  0.00000  0.00000 KEJF C6     12
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.489300    3.861200    3.991400     1XA   0  0.00000  0.00000 KEJF H1     13
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.052000    4.666700    3.389200     1XA   0  0.00000  0.00000 KEJF H2     14
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.366500    4.270200    2.267100     1XA   0  0.00000  0.00000 KEJF H3     15
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.363700    3.354100    1.928300     1XA   0  0.00000  0.00000 KEJF H4     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.647400    2.931200    0.779900     1XA   0  0.00000  0.00000 KEJF H5     17
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.665800    1.668500    1.550400     1XA   0  0.00000  0.00000 KEJF H6     18
  43     6 1     0 0     0 0     0 0     0 0     0 0    6.145800    0.912300    1.378100     1XA   0  0.37000  0.37000 KEJF H7     19
  43     6 1     0 0     0 0     0 0     0 0     0 0    5.487500    0.355600    2.889500     1XA   0  0.37000  0.37000 KEJF H8     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.521200   -0.513100    3.586000     1XA   0  0.15000  0.15000 KEJF H9     21
   29    [KEMFAJ,29,29,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    4.027300    5.584000    4.949500     1XA   0 -0.08000 -0.08000 KEMF S1      1
  49    11 1     7 1     4 2     3 2     0 0     0 0    2.965500    2.430300    6.265200     1XA   0  0.84910  0.84910 KEMF S2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    2.737800    3.429700    7.312000     1XA   0 -0.65000 -0.65000 KEMF O3      3
  15     2 2     0 0     0 0     0 0     0 0     0 0    3.553200    1.189500    6.779200     1XA   0 -0.65000 -0.65000 KEMF O4      4
  25     9 2     6 1     0 0     0 0     0 0     0 0    1.936400    5.697200    3.482400     1XA   0 -0.33810 -0.33810 KEMF N1      5
  25     5 1    10 2     0 0     0 0     0 0     0 0    2.156200    4.354500    3.722500     1XA   0 -0.33810 -0.33810 KEMF N2      6
 201     2 1    10 1     0 0     0 0     0 0     0 0    3.655100    2.939200    4.914000     1XA   0 -0.23510 -0.23510 KEMF N3      7
  25    24 1    23 1    14 1     0 0     0 0     0 0   -2.631100    0.634400    4.992400     1XA   0 -0.90000 -0.90000 KEMF N4      8
   2     1 1     5 2    17 1     0 0     0 0     0 0    2.831300    6.454100    4.080300     1XA   0  0.19810  0.19810 KEMF C1      9
   2     1 1     6 2     7 1     0 0     0 0     0 0    3.179600    4.144100    4.528200     1XA   0  0.07310  0.07310 KEMF C2     10
   2     2 1    16 1    12 2     0 0     0 0     0 0    1.278200    1.894400    5.854900     1XA   0 -0.00900 -0.00900 KEMF C3     11
   2    11 2    19 1    13 1     0 0     0 0     0 0    0.227900    2.808100    5.927700     1XA   0 -0.15000 -0.15000 KEMF C4     12
   2    12 1    20 1    14 2     0 0     0 0     0 0   -1.072900    2.380600    5.650200     1XA   0 -0.15000 -0.15000 KEMF C5     13
   2     8 1    13 2    15 1     0 0     0 0     0 0   -1.336300    1.036900    5.360300     1XA   0  0.10000  0.10000 KEMF C6     14
   2    14 1    21 1    16 2     0 0     0 0     0 0   -0.262900    0.146800    5.238500     1XA   0 -0.15000 -0.15000 KEMF C7     15
   2    11 1    15 2    22 1     0 0     0 0     0 0    1.043000    0.564000    5.508400     1XA   0 -0.15000 -0.15000 KEMF C8     16
   3     9 1    26 1    25 1    18 1     0 0     0 0    2.851100    7.942700    4.023600     1XA   0  0.18000  0.18000 KEMF C9     17
   3    17 1    29 1    28 1    27 1     0 0     0 0    1.962300    8.553300    5.095900     1XA   0  0.00000  0.00000 KEMF C10    18
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.429200    3.847600    6.171600     1XA   0  0.15000  0.15000 KEMF H1     19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.875400    3.110900    5.667900     1XA   0  0.15000  0.15000 KEMF H2     20
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.432100   -0.882800    4.940000     1XA   0  0.15000  0.15000 KEMF H3     21
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.870200   -0.136500    5.443700     1XA   0  0.15000  0.15000 KEMF H4     22
  43     8 1     0 0     0 0     0 0     0 0     0 0   -3.350400    1.213400    5.412300     1XA   0  0.40000  0.40000 KEMF H9     23
  43     8 1     0 0     0 0     0 0     0 0     0 0   -2.787900   -0.356200    5.141600     1XA   0  0.40000  0.40000 KEMF H10    24
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.872600    8.325600    4.130800     1XA   0  0.00000  0.00000 KEMF H11    25
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.498100    8.266100    3.037100     1XA   0  0.00000  0.00000 KEMF H12    26
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.925100    8.217400    4.989500     1XA   0  0.00000  0.00000 KEMF H13    27
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.974900    9.645300    5.022100     1XA   0  0.00000  0.00000 KEMF H14    28
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.302900    8.277000    6.099600     1XA   0  0.00000  0.00000 KEMF H15    29
   22    [KENHOA,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     3 1     4 2     6 2     0 0     0 0    2.082900    2.306600    0.846500     1XA   0  1.67400  1.67400 UNCH S1      1
  57     1 1     0 0     0 0     0 0     0 0     0 0    1.923700    3.843800    2.195100     1XA   0 -0.18600 -0.18600 UNCH CL1     2
  25     1 1     8 2     0 0     0 0     0 0     0 0    2.981300    2.919500   -0.341800     1XA   0 -0.63800 -0.63800 UNCH N1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.854000    1.303400    1.552300     1XA   0 -0.65000 -0.65000 UNCH O1      4
   3     7 1    13 1    14 1    15 1     0 0     0 0    2.760000    5.195400   -3.254100     1XA   0 -0.19500 -0.19500 UNCH C1      5
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.731800    2.028200    0.405500     1XA   0 -0.65000 -0.65000 UNCH O2      6
   3     5 1     8 1    13 1    16 1     0 0     0 0    3.402100    4.404100   -2.146800     1XA   0 -0.10000 -0.10000 UNCH C2      7
   2     3 2     7 1     9 1     0 0     0 0     0 0    2.535300    3.898900   -1.041800     1XA   0  0.60000  0.60000 UNCH C3      8
  16     8 1    10 1     0 0     0 0     0 0     0 0    1.320700    4.490800   -0.851800     1XA   0 -0.43000 -0.43000 UNCH O3      9
   3     9 1    11 1    14 1    17 1     0 0     0 0    1.011300    5.698200   -1.590500     1XA   0  0.41820  0.41820 UNCH C4     10
   2    10 1    12 2    18 1     0 0     0 0     0 0    1.862200    6.802700   -1.014900     1XA   0 -0.28820 -0.28820 UNCH C5     11
   2    11 2    13 1    19 1     0 0     0 0     0 0    3.153600    6.862600   -1.384000     1XA   0 -0.19000 -0.19000 UNCH C6     12
   3     5 1     7 1    12 1    20 1     0 0     0 0    3.732700    5.878600   -2.314800     1XA   0 -0.06000 -0.06000 UNCH C7     13
   3     5 1    10 1    21 1    22 1     0 0     0 0    1.291000    5.470600   -3.088700     1XA   0  0.09500  0.09500 UNCH C8     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.058600    5.008000   -4.276100     1XA   0  0.10000  0.10000 UNCH H1     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.181000    3.706800   -2.445700     1XA   0  0.10000  0.10000 UNCH H2     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.049900    5.920500   -1.440500     1XA   0  0.00000  0.00000 UNCH H3     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.433900    7.499000   -0.303300     1XA   0  0.15000  0.15000 UNCH H4     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.802200    7.635900   -0.979900     1XA   0  0.15000  0.15000 UNCH H5     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.715000    6.129100   -2.702100     1XA   0  0.10000  0.10000 UNCH H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.006300    6.349000   -3.678300     1XA   0  0.00000  0.00000 UNCH H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.723400    4.607100   -3.453600     1XA   0  0.00000  0.00000 UNCH H8     22
   15    [KEPKIZ,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     8 1     6 2     2 1     0 0     0 0     0 0    1.694700    8.415700    2.016700     1XA   0  0.21180  0.21180 KEPK C1      1
   2     1 1     7 2     3 1     0 0     0 0     0 0    2.204200    8.077800    3.284800     1XA   0 -0.12800 -0.12800 KEPK C2      2
   2     2 1    14 1     4 2     0 0     0 0     0 0    1.566700    8.465500    4.500100     1XA   0 -0.10400 -0.10400 KEPK C3      3
   2     3 2    15 1     5 1     0 0     0 0     0 0    0.429700    9.184900    4.444600     1XA   0 -0.10500 -0.10500 KEPK C4      4
   2     4 1    11 2     8 1     0 0     0 0     0 0   -0.109700    9.541800    3.173600     1XA   0  0.14150  0.14150 KEPK C5      5
  25     1 2    12 1     0 0     0 0     0 0     0 0    2.439100    7.957800    1.011700     1XA   0 -0.40970 -0.40970 KEPK N1      6
  31     2 2    13 1    12 1     0 0     0 0     0 0    3.319100    7.375800    3.063400     1XA   0  0.95300  0.95300 KEPK N2      7
  25     1 1     5 1     9 1     0 0     0 0     0 0    0.530000    9.152100    1.998600     1XA   0  0.64660  0.64660 KEPK N3      8
  25     8 1    10 2     0 0     0 0     0 0     0 0   -0.170100    9.607800    0.945600     1XA   0 -0.41800 -0.41800 KEPK N4      9
  25     9 2    11 1     0 0     0 0     0 0     0 0   -1.206100   10.256200    1.462400     1XA   0  0.00000  0.00000 KEPK N5     10
  25     5 2    10 1     0 0     0 0     0 0     0 0   -1.183700   10.224800    2.838000     1XA   0 -0.33810 -0.33810 KEPK N6     11
  16     6 1     7 1     0 0     0 0     0 0     0 0    3.502800    7.277600    1.634400     1XA   0 -0.11710 -0.11710 KEPK O1     12
  18     7 1     0 0     0 0     0 0     0 0     0 0    4.173800    6.826500    3.791100     1XA   0 -0.63300 -0.63300 KEPK O2     13
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.002100    8.178400    5.455300     1XA   0  0.15000  0.15000 KEPK H1     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.091400    9.503000    5.342200     1XA   0  0.15000  0.15000 KEPK H2     15
   32    [KESNEB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     6 1     0 0     0 0     0 0     0 0     0 0    9.658900    4.701900   16.062599     1XA   0 -0.52000 -0.52000 KESN O1      1
  15     6 2     0 0     0 0     0 0     0 0     0 0    9.068500    6.548500   15.021700     1XA   0 -0.52000 -0.52000 KESN O2      2
  18     7 1     0 0     0 0     0 0     0 0     0 0   13.350800    9.260500   14.937800     1XA   0 -0.52000 -0.52000 KESN O3      3
  15     7 2     0 0     0 0     0 0     0 0     0 0   14.014800    9.986600   16.900000     1XA   0 -0.52000 -0.52000 KESN O4      4
  18     8 1     0 0     0 0     0 0     0 0     0 0   11.162100    4.802600   20.196100     1XA   0 -0.63300 -0.63300 KESN O5      5
  31     1 1     2 2    10 1     0 0     0 0     0 0    9.715400    5.923000   15.871500     1XA   0  0.90700  0.90700 KESN N1      6
  31     3 1     4 2    12 1     0 0     0 0     0 0   13.321800    9.260000   16.175800     1XA   0  0.90700  0.90700 KESN N2      7
  31     5 1    16 1    15 2     0 0     0 0     0 0    9.957300    4.859900   19.775101     1XA   0  0.53000  0.53000 KESN N3      8
   2    15 1    14 1    10 2     0 0     0 0     0 0   10.626400    6.546400   18.099001     1XA   0  0.08620  0.08620 KESN C1      9
   2     6 1     9 2    11 1     0 0     0 0     0 0   10.622800    6.696200   16.703800     1XA   0  0.13300  0.13300 KESN C2     10
   2    10 1    20 1    12 2     0 0     0 0     0 0   11.498600    7.581600   16.056101     1XA   0 -0.15000 -0.15000 KESN C3     11
   2     7 1    11 2    13 1     0 0     0 0     0 0   12.392000    8.330300   16.830799     1XA   0  0.13300  0.13300 KESN C4     12
   2    12 1    21 1    14 2     0 0     0 0     0 0   12.404600    8.203500   18.226500     1XA   0 -0.15000 -0.15000 KESN C5     13
   2     9 1    13 2    22 1     0 0     0 0     0 0   11.518400    7.319700   18.854601     1XA   0 -0.15000 -0.15000 KESN C6     14
   2     8 2     9 1    23 1     0 0     0 0     0 0    9.653600    5.672900   18.780399     1XA   0 -0.14220 -0.14220 KESN C7     15
   3     8 1    19 1    18 1    17 1     0 0     0 0    8.920500    3.967200   20.422001     1XA   0  0.09900  0.09900 KESN C8     16
   3    16 1    26 1    25 1    24 1     0 0     0 0    7.820000    4.862200   20.996401     1XA   0  0.00000  0.00000 KESN C9     17
   3    16 1    29 1    28 1    27 1     0 0     0 0    9.579500    3.169200   21.556299     1XA   0  0.00000  0.00000 KESN C10    18
   3    16 1    32 1    31 1    30 1     0 0     0 0    8.395500    3.007300   19.352200     1XA   0  0.00000  0.00000 KESN C11    19
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.479700    7.677300   14.971000     1XA   0  0.15000  0.15000 KESN H1     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   13.093900    8.781600   18.841200     1XA   0  0.15000  0.15000 KESN H2     21
  41    14 1     0 0     0 0     0 0     0 0     0 0   11.538000    7.247100   19.941700     1XA   0  0.15000  0.15000 KESN H3     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    8.615500    5.660100   18.416500     1XA   0  0.06000  0.06000 KESN H4     23
  41    17 1     0 0     0 0     0 0     0 0     0 0    7.276400    5.405100   20.216299     1XA   0  0.00000  0.00000 KESN H5     24
  41    17 1     0 0     0 0     0 0     0 0     0 0    7.082600    4.267600   21.547300     1XA   0  0.00000  0.00000 KESN H6     25
  41    17 1     0 0     0 0     0 0     0 0     0 0    8.234500    5.606300   21.686199     1XA   0  0.00000  0.00000 KESN H7     26
  41    18 1     0 0     0 0     0 0     0 0     0 0    8.849400    2.516400   22.048500     1XA   0  0.00000  0.00000 KESN H8     27
  41    18 1     0 0     0 0     0 0     0 0     0 0   10.389700    2.531100   21.184401     1XA   0  0.00000  0.00000 KESN H9     28
  41    18 1     0 0     0 0     0 0     0 0     0 0    9.998500    3.829800   22.324200     1XA   0  0.00000  0.00000 KESN H10    29
  41    19 1     0 0     0 0     0 0     0 0     0 0    9.214100    2.445500   18.887899     1XA   0  0.00000  0.00000 KESN H11    30
  41    19 1     0 0     0 0     0 0     0 0     0 0    7.696200    2.284300   19.787201     1XA   0  0.00000  0.00000 KESN H12    31
  41    19 1     0 0     0 0     0 0     0 0     0 0    7.861600    3.529900   18.551701     1XA   0  0.00000  0.00000 KESN H13    32
   11    [KEWJIF,11,11,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    7.980100    2.913300    0.250800     1XA   0  0.44140  0.44140 KEWJ S1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    8.187500    1.457300   -0.548800     1XA   0 -0.50950 -0.50950 KEWJ N1      2
   2     2 2     6 1     4 1     0 0     0 0     0 0    7.582000    0.547900    0.214700     1XA   0  0.37180  0.37180 KEWJ C1      3
   2     3 1     7 1     5 2     0 0     0 0     0 0    6.985600    1.092000    1.419500     1XA   0  0.41380  0.41380 KEWJ C2      4
  25     1 1     4 2     0 0     0 0     0 0     0 0    7.126800    2.405700    1.600800     1XA   0 -0.50950 -0.50950 KEWJ N2      5
  25     3 1    11 1    10 1     0 0     0 0     0 0    7.540300   -0.765900   -0.110200     1XA   0 -0.88300 -0.88300 KEWJ N3      6
  25     4 1     8 2     0 0     0 0     0 0     0 0    6.334700    0.268700    2.354000     1XA   0 -0.44290 -0.44290 KEWJ N4      7
 204     7 2     9 2     0 0     0 0     0 0     0 0    5.591900    0.878800    3.142400     1XA   0  0.68790  0.68790 KEWJ N5      8
 201     8 2     0 0     0 0     0 0     0 0     0 0    4.895600    1.401200    3.880200     1XA   0 -0.37000 -0.37000 KEWJ N6      9
  43     6 1     0 0     0 0     0 0     0 0     0 0    8.196500   -1.088400   -0.813500     1XA   0  0.40000  0.40000 KEWJ H1     10
  43     6 1     0 0     0 0     0 0     0 0     0 0    7.346500   -1.447700    0.616600     1XA   0  0.40000  0.40000 KEWJ H2     11
    5    [KHDFRM11,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     5 1     0 0     0 0     0 0     0 0    5.090100    0.407900    0.139100     1XA   0 -0.65000 -0.65000 KHDF O3      1
  15     3 2     0 0     0 0     0 0     0 0     0 0    7.105100    0.932700    1.037000     1XA   0 -0.57000 -0.57000 KHDF O4      2
   2     1 1     2 2     4 1     0 0     0 0     0 0    5.888700    0.952200    1.076400     1XA   0  0.66000  0.66000 KHDF C2      3
  41     3 1     0 0     0 0     0 0     0 0     0 0    5.297100    1.416000    1.881000     1XA   0  0.06000  0.06000 KHDF H2      4
  42     1 1     0 0     0 0     0 0     0 0     0 0    4.144700    0.527700    0.350700     1XA   0  0.50000  0.50000 KHDF H3      5
   28    [KIBDII,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    13 1     2 2     0 0     0 0     0 0     0 0    8.820500   10.580200   -2.284400     1XA   0 -0.49600 -0.49600 KIBD N1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0    9.606400   11.233500   -1.498100     1XA   0  0.71100  0.71100 KIBD C1      2
  25     2 1     4 2     0 0     0 0     0 0     0 0   10.924100   11.236900   -1.847300     1XA   0 -0.66100 -0.66100 KIBD N2      3
   2     3 2     8 1     5 1     0 0     0 0     0 0   11.683500   10.209400   -1.592700     1XA   0  0.64100  0.64100 KIBD C2      4
  49     4 1     6 1     0 0     0 0     0 0     0 0   11.112100    8.790400   -0.704300     1XA   0 -0.37100 -0.37100 KIBD S1      5
   3     5 1    18 1    17 1    16 1     0 0     0 0   11.520400    9.349600    0.962600     1XA   0  0.23000  0.23000 KIBD C3      6
  25     2 1    20 1    19 1     0 0     0 0     0 0    9.306100   11.992600   -0.400500     1XA   0 -0.85000 -0.85000 KIBD N3      7
  25     4 1    12 1     9 1     0 0     0 0     0 0   13.002700   10.196000   -2.001100     1XA   0 -0.78820 -0.78820 KIBD N4      8
   3     8 1    22 1    21 1    10 1     0 0     0 0   13.917100    9.059900   -1.944500     1XA   0  0.36910  0.36910 KIBD C4      9
   3     9 1    24 1    23 1    11 1     0 0     0 0   15.236900    9.618100   -2.465800     1XA   0  0.00000  0.00000 KIBD C5     10
   3    10 1    26 1    25 1    12 1     0 0     0 0   14.783500   10.633800   -3.496300     1XA   0  0.00000  0.00000 KIBD C6     11
   3     8 1    11 1    28 1    27 1     0 0     0 0   13.553900   11.257500   -2.844400     1XA   0  0.36910  0.36910 KIBD C7     12
  31     1 1    15 2    14 1     0 0     0 0     0 0    7.524700   10.579800   -1.962400     1XA   0  1.08600  1.08600 KIBD N5     13
  18    13 1     0 0     0 0     0 0     0 0     0 0    6.935800    9.491700   -1.925300     1XA   0 -0.52000 -0.52000 KIBD O1     14
  15    13 2     0 0     0 0     0 0     0 0     0 0    6.946000   11.658300   -1.738800     1XA   0 -0.52000 -0.52000 KIBD O2     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   11.249300    8.571200    1.680700     1XA   0  0.00000  0.00000 KIBD H1     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   10.969600   10.259100    1.213600     1XA   0  0.00000  0.00000 KIBD H2     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   12.592500    9.544800    1.051000     1XA   0  0.00000  0.00000 KIBD H3     18
  43     7 1     0 0     0 0     0 0     0 0     0 0    8.375500   12.406100   -0.430700     1XA   0  0.40000  0.40000 KIBD H4     19
  43     7 1     0 0     0 0     0 0     0 0     0 0   10.020800   12.691600   -0.231500     1XA   0  0.40000  0.40000 KIBD H5     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   14.046500    8.672800   -0.929100     1XA   0  0.00000  0.00000 KIBD H6     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   13.560100    8.255400   -2.597700     1XA   0  0.00000  0.00000 KIBD H7     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   15.883500    8.842800   -2.885800     1XA   0  0.00000  0.00000 KIBD H8     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   15.781000   10.121000   -1.657100     1XA   0  0.00000  0.00000 KIBD H9     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   15.552400   11.373900   -3.734700     1XA   0  0.00000  0.00000 KIBD H10    25
  41    11 1     0 0     0 0     0 0     0 0     0 0   14.498900   10.123600   -4.424500     1XA   0  0.00000  0.00000 KIBD H11    26
  41    12 1     0 0     0 0     0 0     0 0     0 0   12.849600   11.597100   -3.611400     1XA   0  0.00000  0.00000 KIBD H12    27
  41    12 1     0 0     0 0     0 0     0 0     0 0   13.836200   12.110800   -2.218000     1XA   0  0.00000  0.00000 KIBD H13    28
   23    [KIBFAC,23,23,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    7.387300    0.136600    1.465300     1XA   0 -0.64800 -0.64800 KIBF N1      1
  31     1 2    14 1     3 1     0 0     0 0     0 0    8.202300    1.130100    1.802300     1XA   0  1.42600  1.42600 KIBF N2      2
  25     2 1     4 2     0 0     0 0     0 0     0 0    7.940400    2.435100    1.718900     1XA   0 -0.64800 -0.64800 KIBF N3      3
   2     3 2     7 1     5 1     0 0     0 0     0 0    6.736300    2.764500    1.243200     1XA   0  0.16650  0.16650 KIBF C1      4
   2     4 1    15 1     6 2     0 0     0 0     0 0    5.815600    1.811900    0.867700     1XA   0 -0.15000 -0.15000 KIBF C2      5
   2     1 1     5 2     8 1     0 0     0 0     0 0    6.179900    0.486000    1.001900     1XA   0  0.31000  0.31000 KIBF C3      6
   3     4 1    18 1    17 1    16 1     0 0     0 0    6.414400    4.223500    1.122400     1XA   0  0.14350  0.14350 KIBF C4      7
   2     6 1    13 1     9 2     0 0     0 0     0 0    5.286200   -0.634000    0.635700     1XA   0  0.00000  0.00000 KIBF C5      8
   2     8 2    19 1    10 1     0 0     0 0     0 0    3.885000   -0.541300    0.738300     1XA   0 -0.15000 -0.15000 KIBF C6      9
   2     9 1    20 1    11 2     0 0     0 0     0 0    3.055800   -1.610600    0.381500     1XA   0 -0.15000 -0.15000 KIBF C7     10
   2    10 2    21 1    12 1     0 0     0 0     0 0    3.609400   -2.799800   -0.082300     1XA   0 -0.15000 -0.15000 KIBF C8     11
   2    11 1    22 1    13 2     0 0     0 0     0 0    4.990900   -2.923400   -0.184000     1XA   0 -0.15000 -0.15000 KIBF C9     12
   2     8 1    12 2    23 1     0 0     0 0     0 0    5.817300   -1.853800    0.173600     1XA   0 -0.15000 -0.15000 KIBF C10    13
  18     2 1     0 0     0 0     0 0     0 0     0 0    9.335900    0.809100    2.235600     1XA   0 -0.75000 -0.75000 KIBF O1     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.851700    2.104100    0.466800     1XA   0  0.15000  0.15000 KIBF H1     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.536600    4.468800    1.728200     1XA   0  0.00000  0.00000 KIBF H2     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.214200    4.481300    0.077700     1XA   0  0.00000  0.00000 KIBF H3     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.251000    4.837900    1.470800     1XA   0  0.00000  0.00000 KIBF H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.411400    0.360600    1.118900     1XA   0  0.15000  0.15000 KIBF H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.976600   -1.515800    0.473900     1XA   0  0.15000  0.15000 KIBF H6     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.966300   -3.632100   -0.356300     1XA   0  0.15000  0.15000 KIBF H7     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.431400   -3.852500   -0.537200     1XA   0  0.15000  0.15000 KIBF H8     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.896200   -1.981300    0.087800     1XA   0  0.15000  0.15000 KIBF H9     23
   12    [KICCUU,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 1     4 1     0 0     0 0     0 0    4.844600    1.740300   -0.287600     1XA   0  0.45100  0.45100 UNCH P1      1
  56     1 1     0 0     0 0     0 0     0 0     0 0    4.724700    0.602300    0.793700     1XA   0 -0.17500 -0.17500 UNCH F1      2
  56     1 1     0 0     0 0     0 0     0 0     0 0    4.976200    2.910500    0.758000     1XA   0 -0.17500 -0.17500 UNCH F2      3
  16     1 1     5 1     0 0     0 0     0 0     0 0    3.290400    1.910200   -0.721500     1XA   0 -0.38100 -0.38100 UNCH O1      4
   3     4 1     6 1     7 1     8 1     0 0     0 0    2.311600    1.938300    0.317900     1XA   0  0.28000  0.28000 UNCH C1      5
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.327500    1.002000    0.890900     1XA   0  0.00000  0.00000 UNCH H1      6
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.521800    2.774100    0.997400     1XA   0  0.00000  0.00000 UNCH H2      7
   3     5 1     9 1    10 1    11 1     0 0     0 0    0.936900    2.160100   -0.303000     1XA   0  0.20000  0.20000 UNCH C2      8
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.974500    2.988500   -1.019200     1XA   0  0.00000  0.00000 UNCH H3      9
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.223400    2.428500    0.484000     1XA   0  0.00000  0.00000 UNCH H4     10
   1     8 1    12 3     0 0     0 0     0 0     0 0    0.463000    0.948100   -0.982900     1XA   0  0.35710  0.35710 UNCH C3     11
  24    11 3     0 0     0 0     0 0     0 0     0 0    0.070700   -0.009100   -1.508800     1XA   0 -0.55710 -0.55710 UNCH N1     12
   22    [KICGAE,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     8 1    10 1    17 1     0 0     0 0    0.896800   -1.036200    6.010300     1XA   0  0.00000  0.00000 UNCH C1      1
   3     1 1     3 1     9 1    18 1     0 0     0 0   -0.134100   -1.508500    4.923900     1XA   0  0.00000  0.00000 UNCH C2      2
   3     2 1     4 1    19 1    20 1     0 0     0 0    0.656600   -1.952400    3.699500     1XA   0  0.00000  0.00000 UNCH C3      3
   3     3 1     5 1    10 1    21 1     0 0     0 0    1.713300   -0.838700    3.789700     1XA   0  0.00000  0.00000 UNCH C4      4
   3     4 1     6 1     9 1    11 1     0 0     0 0    0.813100    0.451700    3.742100     1XA   0  0.42820  0.42820 UNCH C5      5
   2     5 1     7 2    12 1     0 0     0 0     0 0    1.345900    1.614000    4.541200     1XA   0  0.00180  0.00180 UNCH C6      6
   2     6 2     8 1    13 1     0 0     0 0     0 0    0.970100    1.562400    5.829400     1XA   0  0.02400  0.02400 UNCH C7      7
   3     1 1     7 1     9 1    14 1     0 0     0 0    0.111000    0.344700    6.063200     1XA   0  0.40600  0.40600 UNCH C8      8
   3     2 1     5 1     8 1    15 1     0 0     0 0   -0.407700   -0.015300    4.627500     1XA   0  0.29000  0.29000 UNCH C9      9
   3     1 1     4 1    16 1    22 1     0 0     0 0    2.229500   -1.017500    5.238900     1XA   0  0.29000  0.29000 UNCH C10    10
  57     5 1     0 0     0 0     0 0     0 0     0 0    0.378800    0.862400    2.073600     1XA   0 -0.29000 -0.29000 UNCH CL1    11
  57     6 1     0 0     0 0     0 0     0 0     0 0    2.458000    2.718200    3.865000     1XA   0 -0.14000 -0.14000 UNCH CL2    12
  57     7 1     0 0     0 0     0 0     0 0     0 0    1.516600    2.618500    7.058900     1XA   0 -0.14000 -0.14000 UNCH CL3    13
  57     8 1     0 0     0 0     0 0     0 0     0 0   -1.082400    0.496000    7.386500     1XA   0 -0.29000 -0.29000 UNCH CL4    14
  57     9 1     0 0     0 0     0 0     0 0     0 0   -2.038100    0.467400    4.135300     1XA   0 -0.29000 -0.29000 UNCH CL5    15
  57    10 1     0 0     0 0     0 0     0 0     0 0    3.132300   -2.532100    5.479700     1XA   0 -0.29000 -0.29000 UNCH CL6    16
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.908300   -1.594100    6.951600     1XA   0  0.00000  0.00000 UNCH H1     17
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.974600   -2.109000    5.276700     1XA   0  0.00000  0.00000 UNCH H2     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.057300   -2.963700    3.806100     1XA   0  0.00000  0.00000 UNCH H3     19
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.060500   -1.922300    2.781800     1XA   0  0.00000  0.00000 UNCH H4     20
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.498700   -0.877500    3.030700     1XA   0  0.00000  0.00000 UNCH H5     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.903300   -0.222700    5.567100     1XA   0  0.00000  0.00000 UNCH H6     22
   24    [KICLAJ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 2     3 1     5 1    18 1     0 0     0 0   -1.757000    0.722200   11.597200     1XA   0  1.27860  1.27860 KICJ P1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.237200   -0.106100   12.738300     1XA   0 -0.70000 -0.70000 KICJ O1      2
  16     1 1     9 1     0 0     0 0     0 0     0 0   -2.196200   -0.222700   10.351500     1XA   0 -0.55120 -0.55120 KICJ O2      3
  16    10 1    17 1     0 0     0 0     0 0     0 0   -3.200300    2.462200    9.995100     1XA   0 -0.68000 -0.68000 KICJ O3      4
  16     1 1    11 1     0 0     0 0     0 0     0 0   -0.574000    1.596700   10.917900     1XA   0 -0.55120 -0.55120 KICJ O4      5
  16     8 1    12 1     0 0     0 0     0 0     0 0    0.029200    0.198700    8.488100     1XA   0 -0.56000 -0.56000 KICJ O5      6
  16     8 1    13 1     0 0     0 0     0 0     0 0   -1.590500    0.248800    6.772800     1XA   0 -0.56000 -0.56000 KICJ O6      7
   3     6 1     7 1     9 1    14 1     0 0     0 0   -1.292300   -0.188500    8.101700     1XA   0  0.56000  0.56000 KICJ C1      8
   3     3 1     8 1    10 1    15 1     0 0     0 0   -2.361000    0.373900    9.062400     1XA   0  0.28000  0.28000 KICJ C2      9
   3     4 1     9 1    11 1    16 1     0 0     0 0   -2.217700    1.895900    9.116700     1XA   0  0.28000  0.28000 KICJ C3     10
   3     5 1    10 1    12 1    19 1     0 0     0 0   -0.812500    2.196000    9.642600     1XA   0  0.28000  0.28000 KICJ C4     11
   3     6 1    11 1    20 1    21 1     0 0     0 0    0.205100    1.609200    8.661900     1XA   0  0.28000  0.28000 KICJ C5     12
   3     7 1    22 1    23 1    24 1     0 0     0 0   -0.819000   -0.453200    5.804200     1XA   0  0.28000  0.28000 KICJ C6     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.330000   -1.284000    8.144400     1XA   0  0.00000  0.00000 KICJ H1     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -3.366500    0.115100    8.712800     1XA   0  0.00000  0.00000 KICJ H2     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.361500    2.352700    8.130800     1XA   0  0.00000  0.00000 KICJ H3     16
  42     4 1     0 0     0 0     0 0     0 0     0 0   -4.065800    2.392800    9.549900     1XA   0  0.40000  0.40000 KICJ H4     17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.827000    1.627300   11.745900     1XA   0 -0.03620 -0.03620 KICJ H5     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.666000    3.274500    9.759100     1XA   0  0.00000  0.00000 KICJ H6     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.144500    2.101100    7.684600     1XA   0  0.00000  0.00000 KICJ H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.220600    1.751500    9.046100     1XA   0  0.00000  0.00000 KICJ H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.102300   -0.087700    4.813400     1XA   0  0.00000  0.00000 KICJ H9     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.249600   -0.268200    5.947700     1XA   0  0.00000  0.00000 KICJ H10    23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.027600   -1.526400    5.850300     1XA   0  0.00000  0.00000 KICJ H11    24
   15    [KIGKIU,15,15,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    3.544800    4.035300    1.814300     1XA   0 -0.19550 -0.19550 UNCH S1      1
  53     1 1     3 1     4 1     0 0     0 0     0 0    3.955900    6.116700    1.974100     1XA   0  0.42720  0.42720 UNCH P1      2
  57     2 1     0 0     0 0     0 0     0 0     0 0    2.586800    6.632800    3.479400     1XA   0 -0.21120 -0.21120 UNCH CL1     3
  25     2 1     5 1    11 1     0 0     0 0     0 0    3.121100    6.469500    0.589500     1XA   0 -0.62200 -0.62200 UNCH N1      4
   2     4 1     6 2    10 1     0 0     0 0     0 0    2.286700    5.510100   -0.011100     1XA   0  0.10000  0.10000 UNCH C1      5
   2     5 2     7 1    12 1     0 0     0 0     0 0    1.463900    5.776400   -1.101400     1XA   0 -0.15000 -0.15000 UNCH C2      6
   2     6 1     8 2    13 1     0 0     0 0     0 0    0.721400    4.737600   -1.669500     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 2     9 1    14 1     0 0     0 0     0 0    0.820700    3.438000   -1.161700     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 1    10 2    15 1     0 0     0 0     0 0    1.670000    3.166900   -0.087700     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     1 1     5 1     9 2     0 0     0 0     0 0    2.403300    4.207400    0.472300     1XA   0  0.10150  0.10150 UNCH C6     10
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.771200    7.414800    0.471600     1XA   0  0.40000  0.40000 UNCH H1     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.393400    6.777600   -1.514700     1XA   0  0.15000  0.15000 UNCH H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.068100    4.938600   -2.515400     1XA   0  0.15000  0.15000 UNCH H3     13
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.241600    2.634500   -1.610700     1XA   0  0.15000  0.15000 UNCH H4     14
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.757800    2.156000    0.298600     1XA   0  0.15000  0.15000 UNCH H5     15
   24    [KIKVUV,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     7 1     6 1     2 2     0 0     0 0     0 0    2.202000    3.655300    7.259200     1XA   0 -0.02800 -0.02800 UNCH C1      1
   2     1 2     9 1     3 1     0 0     0 0     0 0    0.995000    4.299900    7.457600     1XA   0  0.19000  0.19000 UNCH C2      2
   2     2 1    10 1     4 2     0 0     0 0     0 0    0.623700    5.270000    6.540600     1XA   0  0.50000  0.50000 UNCH C3      3
  25     3 2     5 1     0 0     0 0     0 0     0 0    1.370900    5.617500    5.466700     1XA   0 -0.62000 -0.62000 UNCH N1      4
   2     4 1    11 1     6 2     0 0     0 0     0 0    2.545100    4.961900    5.312500     1XA   0  0.50000  0.50000 UNCH C4      5
   2     1 1     5 2    12 1     0 0     0 0     0 0    2.999000    3.978500    6.176600     1XA   0  0.19000  0.19000 UNCH C5      6
  31     1 1    13 2     8 1     0 0     0 0     0 0    2.619900    2.636300    8.168600     1XA   0  0.66100  0.66100 UNCH N2      7
  18     7 1     0 0     0 0     0 0     0 0     0 0    2.300500    1.413300    7.975900     1XA   0 -0.63300 -0.63300 UNCH O1      8
  56     2 1     0 0     0 0     0 0     0 0     0 0    0.220600    3.996200    8.506400     1XA   0 -0.19000 -0.19000 UNCH F1      9
  56     3 1     0 0     0 0     0 0     0 0     0 0   -0.541500    5.909700    6.711500     1XA   0 -0.19000 -0.19000 UNCH F2     10
  56     5 1     0 0     0 0     0 0     0 0     0 0    3.300000    5.293700    4.256000     1XA   0 -0.19000 -0.19000 UNCH F3     11
  56     6 1     0 0     0 0     0 0     0 0     0 0    4.171300    3.362600    5.981100     1XA   0 -0.19000 -0.19000 UNCH F4     12
  31     7 2    15 1    14 1     0 0     0 0     0 0    3.337400    3.016700    9.195700     1XA   0  0.66100  0.66100 UNCH N2B    13
   2    13 1    17 1    16 2     0 0     0 0     0 0    3.755300    1.997700   10.105100     1XA   0 -0.02800 -0.02800 UNCH C1B    14
  18    13 1     0 0     0 0     0 0     0 0     0 0    3.656700    4.239700    9.388400     1XA   0 -0.63300 -0.63300 UNCH O1B    15
   2    14 2    19 1    18 1     0 0     0 0     0 0    4.962200    1.353100    9.906700     1XA   0  0.19000  0.19000 UNCH C2B    16
   2    14 1    21 1    20 2     0 0     0 0     0 0    2.958200    1.674500   11.187700     1XA   0  0.19000  0.19000 UNCH C5B    17
   2    16 1    23 1    22 2     0 0     0 0     0 0    5.333500    0.383000   10.823700     1XA   0  0.50000  0.50000 UNCH C3B    18
  56    16 1     0 0     0 0     0 0     0 0     0 0    5.736700    1.656800    8.857900     1XA   0 -0.19000 -0.19000 UNCH F1B    19
   2    17 2    24 1    22 1     0 0     0 0     0 0    3.412200    0.691100   12.051800     1XA   0  0.50000  0.50000 UNCH C4B    20
  56    17 1     0 0     0 0     0 0     0 0     0 0    1.785900    2.290400   11.383200     1XA   0 -0.19000 -0.19000 UNCH F4B    21
  25    18 2    20 1     0 0     0 0     0 0     0 0    4.586300    0.035500   11.897600     1XA   0 -0.62000 -0.62000 UNCH N1B    22
  56    18 1     0 0     0 0     0 0     0 0     0 0    6.498700   -0.256700   10.652800     1XA   0 -0.19000 -0.19000 UNCH F2B    23
  56    20 1     0 0     0 0     0 0     0 0     0 0    2.657200    0.359400   13.108300     1XA   0 -0.19000 -0.19000 UNCH F3B    24
    5    [KIMLEX01,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     5 1     4 1     3 1     2 1     0 0     0 0    1.512800    1.520400    0.621900     1XA   0  0.94740  0.94740 KIML C1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0    2.578200    2.261400    0.755800     1XA   0 -0.92740 -0.92740 KIML O1      2
  56     1 1     0 0     0 0     0 0     0 0     0 0    0.378700    2.249100    0.758400     1XA   0 -0.34000 -0.34000 KIML F1      3
  56     1 1     0 0     0 0     0 0     0 0     0 0    1.471900    0.534200    1.550100     1XA   0 -0.34000 -0.34000 KIML F2      4
  56     1 1     0 0     0 0     0 0     0 0     0 0    1.467100    0.928900   -0.596300     1XA   0 -0.34000 -0.34000 KIML F3      5
   31    [KINKUN,31,31,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    3.556300    3.024500    8.095700     1XA   0 -0.25900 -0.25900 UNCH O1      1
  25     1 1     3 1     7 1     0 0     0 0     0 0    4.906300    3.009800    7.695300     1XA   0 -0.49010 -0.49010 UNCH N1      2
   3     2 1     4 1    16 1    17 1     0 0     0 0    5.740500    3.859400    8.563300     1XA   0  0.50730  0.50730 UNCH C1      3
   2     3 1     5 2    18 1     0 0     0 0     0 0    5.447300    3.532500   10.002700     1XA   0 -0.28820 -0.28820 UNCH C2      4
   2     4 2     6 1    19 1     0 0     0 0     0 0    4.399800    2.767800   10.352300     1XA   0 -0.28820 -0.28820 UNCH C3      5
   3     1 1     5 1    20 1    21 1     0 0     0 0    3.443900    2.258500    9.309500     1XA   0  0.41820  0.41820 UNCH C4      6
   2     2 1     8 2    22 1     0 0     0 0     0 0    5.196700    2.795300    6.354500     1XA   0 -0.05000 -0.05000 UNCH C5      7
   2     7 2     9 1    11 1     0 0     0 0     0 0    4.546000    2.175000    5.348500     1XA   0  0.16600  0.16600 UNCH C6      8
   1     8 1    10 3     0 0     0 0     0 0     0 0    5.203100    2.099200    4.078200     1XA   0  0.49210  0.49210 UNCH C7      9
  24     9 3     0 0     0 0     0 0     0 0     0 0    5.750400    2.060000    3.054500     1XA   0 -0.55710 -0.55710 UNCH N2     10
  49     8 1    12 1     0 0     0 0     0 0     0 0    3.023000    1.350800    5.558700     1XA   0 -0.33100 -0.33100 UNCH S1     11
   3    11 1    13 1    14 1    15 1     0 0     0 0    1.796500    2.473900    4.757900     1XA   0  0.23000  0.23000 UNCH C8     12
   3    12 1    23 1    24 1    25 1     0 0     0 0    1.932000    2.429400    3.230500     1XA   0  0.00000  0.00000 UNCH C9     13
   3    12 1    26 1    27 1    28 1     0 0     0 0    1.912200    3.918300    5.261000     1XA   0  0.00000  0.00000 UNCH C10    14
   3    12 1    29 1    30 1    31 1     0 0     0 0    0.410900    1.926400    5.144900     1XA   0  0.00000  0.00000 UNCH C11    15
  41     3 1     0 0     0 0     0 0     0 0     0 0    5.540800    4.918400    8.367000     1XA   0  0.00000  0.00000 UNCH H1     16
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.800900    3.662300    8.369000     1XA   0  0.00000  0.00000 UNCH H2     17
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.127800    3.913400   10.756600     1XA   0  0.15000  0.15000 UNCH H3     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.218500    2.504600   11.388300     1XA   0  0.15000  0.15000 UNCH H4     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.416400    2.377300    9.666700     1XA   0  0.00000  0.00000 UNCH H5     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.615100    1.197000    9.099500     1XA   0  0.00000  0.00000 UNCH H6     21
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.177900    3.213900    6.127600     1XA   0  0.15000  0.15000 UNCH H7     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.905500    1.402600    2.847900     1XA   0  0.00000  0.00000 UNCH H8     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.106800    2.972600    2.754100     1XA   0  0.00000  0.00000 UNCH H9     24
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.854800    2.903100    2.883600     1XA   0  0.00000  0.00000 UNCH H10    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.128900    4.544200    4.816200     1XA   0  0.00000  0.00000 UNCH H11    26
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.869500    4.376400    4.991700     1XA   0  0.00000  0.00000 UNCH H12    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.790900    3.981700    6.347400     1XA   0  0.00000  0.00000 UNCH H13    28
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.258300    1.935700    6.231000     1XA   0  0.00000  0.00000 UNCH H14    29
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.262800    0.900000    4.788100     1XA   0  0.00000  0.00000 UNCH H15    30
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.386100    2.537300    4.703900     1XA   0  0.00000  0.00000 UNCH H16    31
   34    [KINTUW,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26    14 1    13 1     3 1     0 0     0 0     0 0    2.538200    2.040300    1.706300     1XA   0 -0.81000 -0.81000 KINT N1      1
 204     6 3     5 1     0 0     0 0     0 0     0 0   -1.034000    2.468800    2.011700     1XA   0  0.10430  0.10430 KINT N2      2
   3     1 1     8 1     7 1     4 1     0 0     0 0    1.880700    3.237300    2.279000     1XA   0  0.27000  0.27000 KINT C1      3
   3     3 1    10 1     9 1     5 1     0 0     0 0    0.845500    3.880300    1.342400     1XA   0  0.00000  0.00000 KINT C2      4
   3     2 1     4 1    12 1    11 1     0 0     0 0   -0.259700    2.927700    0.896700     1XA   0  0.26570  0.26570 KINT C3      5
 206     2 3     0 0     0 0     0 0     0 0     0 0   -1.672600    2.085000    2.916400     1XA   0 -0.37000 -0.37000 KINT C4      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.630600    3.987600    2.563000     1XA   0  0.00000  0.00000 KINT H1      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.355400    2.981000    3.204900     1XA   0  0.00000  0.00000 KINT H2      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.392700    4.730000    1.869200     1XA   0  0.00000  0.00000 KINT H3      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.334900    4.297500    0.456100     1XA   0  0.00000  0.00000 KINT H4     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.146100    2.060900    0.366300     1XA   0  0.00000  0.00000 KINT H5     11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.932200    3.447700    0.205000     1XA   0  0.00000  0.00000 KINT H6     12
   3     1 1    17 1    16 1    15 1     0 0     0 0    3.154200    1.231600    2.783000     1XA   0  0.27000  0.27000 KINT C1A    13
   3     1 1    20 1    19 1    18 1     0 0     0 0    3.565800    2.445000    0.719700     1XA   0  0.27000  0.27000 KINT C1B    14
   3    13 1    23 1    22 1    21 1     0 0     0 0    2.142600    0.394300    3.581600     1XA   0  0.00000  0.00000 KINT C2A    15
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.718100    1.875400    3.471200     1XA   0  0.00000  0.00000 KINT H1A    16
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.887100    0.532400    2.367000     1XA   0  0.00000  0.00000 KINT H2A    17
   3    14 1    26 1    25 1    24 1     0 0     0 0    3.971300    1.319800   -0.245600     1XA   0  0.00000  0.00000 KINT C2B    18
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.459800    2.825600    1.231600     1XA   0  0.00000  0.00000 KINT H1B    19
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.202600    3.275200    0.105100     1XA   0  0.00000  0.00000 KINT H2B    20
   3    15 1    29 1    28 1    27 1     0 0     0 0    1.312000   -0.554600    2.723000     1XA   0  0.26570  0.26570 KINT C3A    21
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.698500   -0.191600    4.324700     1XA   0  0.00000  0.00000 KINT H3A    22
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.468000    1.043900    4.149000     1XA   0  0.00000  0.00000 KINT H4A    23
   3    18 1    32 1    31 1    30 1     0 0     0 0    2.803500    0.726300   -1.027500     1XA   0  0.26570  0.26570 KINT C3B    24
  41    18 1     0 0     0 0     0 0     0 0     0 0    4.703800    1.727800   -0.953800     1XA   0  0.00000  0.00000 KINT H3B    25
  41    18 1     0 0     0 0     0 0     0 0     0 0    4.484000    0.516200    0.293400     1XA   0  0.00000  0.00000 KINT H4B    26
 204    21 1    33 3     0 0     0 0     0 0     0 0    2.138000   -1.529300    2.074100     1XA   0  0.10430  0.10430 KINT N2A    27
  41    21 1     0 0     0 0     0 0     0 0     0 0    0.739600   -0.013100    1.963700     1XA   0  0.00000  0.00000 KINT H5A    28
  41    21 1     0 0     0 0     0 0     0 0     0 0    0.592500   -1.084800    3.357200     1XA   0  0.00000  0.00000 KINT H6A    29
 204    24 1    34 3     0 0     0 0     0 0     0 0    2.188900    1.707300   -1.872100     1XA   0  0.10430  0.10430 KINT N2B    30
  41    24 1     0 0     0 0     0 0     0 0     0 0    2.044200    0.307400   -0.360300     1XA   0  0.00000  0.00000 KINT H5B    31
  41    24 1     0 0     0 0     0 0     0 0     0 0    3.166800   -0.090400   -1.661600     1XA   0  0.00000  0.00000 KINT H6B    32
 206    27 3     0 0     0 0     0 0     0 0     0 0    2.804100   -2.329700    1.536300     1XA   0 -0.37000 -0.37000 KINT C4A    33
 206    30 3     0 0     0 0     0 0     0 0     0 0    1.676700    2.502000   -2.564800     1XA   0 -0.37000 -0.37000 KINT C4B    34
   39    [KINWEJ,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    22 1    18 1    17 1     2 1     0 0     0 0    4.174600    7.620700    2.959400     1XA   0  0.00000  0.00000 KINW C1      1
   3     1 1    23 1     9 1     3 1     0 0     0 0    5.582900    7.214000    3.432000     1XA   0  0.10800  0.10800 KINW C2      2
   2     2 1     8 1     4 2     0 0     0 0     0 0    6.543400    6.451300    2.576100     1XA   0 -0.10800 -0.10800 KINW C3      3
   2     3 2    24 1     5 1     0 0     0 0     0 0    6.884700    5.197600    2.127100     1XA   0 -0.15000 -0.15000 KINW C4      4
   2     4 1    25 1     6 2     0 0     0 0     0 0    8.015000    5.095600    1.312300     1XA   0 -0.15000 -0.15000 KINW C5      5
   2     5 2    26 1     7 1     0 0     0 0     0 0    8.775700    6.236500    0.990700     1XA   0 -0.15000 -0.15000 KINW C6      6
   2     6 1    27 1     8 2     0 0     0 0     0 0    8.417700    7.494100    1.482000     1XA   0 -0.15000 -0.15000 KINW C7      7
   2     3 1     7 2     9 1     0 0     0 0     0 0    7.290700    7.566400    2.266600     1XA   0 -0.10800 -0.10800 KINW C8      8
   3     2 1     8 1    28 1    10 1     0 0     0 0    6.440000    8.486100    3.086600     1XA   0  0.10800  0.10800 KINW C9      9
   3     9 1    29 1    18 1    11 1     0 0     0 0    5.393400    9.440200    2.476000     1XA   0  0.00000  0.00000 KINW C10    10
   3    10 1    30 1    17 1    12 1     0 0     0 0    4.834600    9.008800    1.104200     1XA   0  0.06100  0.06100 KINW C11    11
   2    11 1    14 1    13 2     0 0     0 0     0 0    5.826000    8.868300   -0.018500     1XA   0  0.56900  0.56900 KINW C12    12
  15    12 2     0 0     0 0     0 0     0 0     0 0    6.645200    9.749800   -0.275100     1XA   0 -0.57000 -0.57000 KINW O1     13
  25    12 1    31 1    15 1     0 0     0 0     0 0    5.716000    7.746000   -0.798800     1XA   0 -0.36800 -0.36800 KINW N1     14
  25    14 1    16 2     0 0     0 0     0 0     0 0    5.024800    6.608600   -0.501200     1XA   0 -0.51200 -0.51200 KINW N2     15
   2    15 2    19 1    17 1     0 0     0 0     0 0    4.272800    6.601200    0.551100     1XA   0  0.53900  0.53900 KINW C13    16
   3     1 1    11 1    16 1    32 1     0 0     0 0    3.999600    7.775400    1.434400     1XA   0  0.06100  0.06100 KINW C14    17
   3     1 1    10 1    34 1    33 1     0 0     0 0    4.182600    9.108300    3.373500     1XA   0  0.00000  0.00000 KINW C15    18
  16    16 1    20 1     0 0     0 0     0 0     0 0    3.566900    5.509500    0.943900     1XA   0 -0.43000 -0.43000 KINW O2     19
   3    19 1    36 1    35 1    21 1     0 0     0 0    3.713700    4.332300    0.135000     1XA   0  0.28000  0.28000 KINW C16    20
   3    20 1    39 1    38 1    37 1     0 0     0 0    2.928900    3.212700    0.790100     1XA   0  0.00000  0.00000 KINW C17    21
  41     1 1     0 0     0 0     0 0     0 0     0 0    3.385000    7.028800    3.429400     1XA   0  0.00000  0.00000 KINW H1     22
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.597100    6.957500    4.499900     1XA   0  0.00000  0.00000 KINW H2     23
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.301700    4.323800    2.393100     1XA   0  0.15000  0.15000 KINW H3     24
  41     5 1     0 0     0 0     0 0     0 0     0 0    8.316200    4.125000    0.925700     1XA   0  0.15000  0.15000 KINW H4     25
  41     6 1     0 0     0 0     0 0     0 0     0 0    9.655000    6.135300    0.359200     1XA   0  0.15000  0.15000 KINW H5     26
  41     7 1     0 0     0 0     0 0     0 0     0 0    9.000700    8.378600    1.249800     1XA   0  0.15000  0.15000 KINW H6     27
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.933300    8.928600    3.962400     1XA   0  0.00000  0.00000 KINW H7     28
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.706100   10.486900    2.509200     1XA   0  0.00000  0.00000 KINW H8     29
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.141800    9.793600    0.763200     1XA   0  0.00000  0.00000 KINW H9     30
  43    14 1     0 0     0 0     0 0     0 0     0 0    6.398100    7.657900   -1.545800     1XA   0  0.37000  0.37000 KINW H10    31
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.944600    8.029100    1.246800     1XA   0  0.00000  0.00000 KINW H11    32
  41    18 1     0 0     0 0     0 0     0 0     0 0    4.385400    9.256200    4.440200     1XA   0  0.00000  0.00000 KINW H12    33
  41    18 1     0 0     0 0     0 0     0 0     0 0    3.269900    9.646200    3.095300     1XA   0  0.00000  0.00000 KINW H13    34
  41    20 1     0 0     0 0     0 0     0 0     0 0    3.316400    4.526300   -0.867300     1XA   0  0.00000  0.00000 KINW H14    35
  41    20 1     0 0     0 0     0 0     0 0     0 0    4.769900    4.050000    0.068100     1XA   0  0.00000  0.00000 KINW H15    36
  41    21 1     0 0     0 0     0 0     0 0     0 0    3.005400    2.290100    0.208000     1XA   0  0.00000  0.00000 KINW H16    37
  41    21 1     0 0     0 0     0 0     0 0     0 0    1.872600    3.485500    0.883900     1XA   0  0.00000  0.00000 KINW H17    38
  41    21 1     0 0     0 0     0 0     0 0     0 0    3.300300    3.024000    1.802900     1XA   0  0.00000  0.00000 KINW H18    39
   19    [KINWIN,19,19,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   -0.783900   -1.262300    9.145700     1XA   0  0.65900  0.65900 UNCH C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.807800   -1.580500   10.327100     1XA   0 -0.57000 -0.57000 UNCH O1      2
  16     1 1    12 1     0 0     0 0     0 0     0 0   -0.929100   -2.183400    8.178900     1XA   0 -0.65000 -0.65000 UNCH O2      3
   3     1 1     5 1     6 1    13 1     0 0     0 0   -0.531500    0.160800    8.641900     1XA   0  0.56400  0.56400 UNCH C2      4
  32     4 1    14 1    15 1    16 1     0 0     0 0   -0.388200    1.074500    9.821900     1XA   0 -0.85300 -0.85300 UNCH N1      5
   3     4 1     7 1    17 1    18 1     0 0     0 0   -1.658300    0.626500    7.704600     1XA   0  0.00000  0.00000 UNCH C3      6
   3     6 1     8 1     9 1    19 1     0 0     0 0   -1.318500    1.887400    6.913800     1XA   0  0.23400  0.23400 UNCH C4      7
  56     7 1     0 0     0 0     0 0     0 0     0 0   -0.099500    1.697300    6.327400     1XA   0 -0.34000 -0.34000 UNCH F1      8
   2     7 1    10 2    11 1     0 0     0 0     0 0   -1.249300    3.050400    7.912300     1XA   0  0.90600  0.90600 UNCH C5      9
  15     9 2     0 0     0 0     0 0     0 0     0 0   -0.175100    3.103400    8.597300     1XA   0 -0.90000 -0.90000 UNCH O3     10
  18     9 1     0 0     0 0     0 0     0 0     0 0   -2.329200    3.658400    8.119800     1XA   0 -0.90000 -0.90000 UNCH O4     11
  42     3 1     0 0     0 0     0 0     0 0     0 0   -1.058900   -3.043300    8.636100     1XA   0  0.50000  0.50000 UNCH H1     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.445100    0.159600    8.146000     1XA   0  0.00000  0.00000 UNCH H2     13
  44     5 1     0 0     0 0     0 0     0 0     0 0   -1.281800    1.330700   10.253100     1XA   0  0.45000  0.45000 UNCH H3     14
  44     5 1     0 0     0 0     0 0     0 0     0 0    0.247100    0.720800   10.539400     1XA   0  0.45000  0.45000 UNCH H4     15
  44     5 1     0 0     0 0     0 0     0 0     0 0   -0.001800    2.001900    9.487300     1XA   0  0.45000  0.45000 UNCH H5     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.590900    0.759400    8.267900     1XA   0  0.00000  0.00000 UNCH H6     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.854400   -0.165000    6.970700     1XA   0  0.00000  0.00000 UNCH H7     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.053400    2.085300    6.127900     1XA   0  0.00000  0.00000 UNCH H8     19
   35    [KIRCAP,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18    13 1     0 0     0 0     0 0     0 0     0 0    1.449500    1.718400    9.358200     1XA   0 -0.52000 -0.52000 UNCH O1      1
  15    13 2     0 0     0 0     0 0     0 0     0 0    2.649600    3.024500    8.062700     1XA   0 -0.52000 -0.52000 UNCH O2      2
  18    14 1     0 0     0 0     0 0     0 0     0 0    0.996000   -2.933400    8.134500     1XA   0 -0.52000 -0.52000 UNCH O3      3
  15    14 2     0 0     0 0     0 0     0 0     0 0    0.625300   -3.383200    6.020800     1XA   0 -0.52000 -0.52000 UNCH O4      4
  18    15 1     0 0     0 0     0 0     0 0     0 0    0.576600   -3.210100    2.582200     1XA   0 -0.52000 -0.52000 UNCH O5      5
  15    15 2     0 0     0 0     0 0     0 0     0 0   -0.193000   -1.600300    3.845400     1XA   0 -0.52000 -0.52000 UNCH O6      6
  18    16 1     0 0     0 0     0 0     0 0     0 0    3.506800   -3.411000    5.407800     1XA   0 -0.52000 -0.52000 UNCH O7      7
  15    16 2     0 0     0 0     0 0     0 0     0 0    2.846400   -4.307400    3.527400     1XA   0 -0.52000 -0.52000 UNCH O8      8
  15    27 2     0 0     0 0     0 0     0 0     0 0    5.991200   -0.157100    5.194900     1XA   0 -0.57000 -0.57000 UNCH O9      9
  16    27 1    28 1     0 0     0 0     0 0     0 0    5.618400    1.929400    4.314600     1XA   0 -0.43000 -0.43000 UNCH O10    10
  16    17 1    25 1     0 0     0 0     0 0     0 0    2.321800   -0.148800    2.660900     1XA   0 -0.18000 -0.18000 UNCH O11    11
  16    17 1    26 1     0 0     0 0     0 0     0 0    4.287600   -1.291200    3.283400     1XA   0 -0.18000 -0.18000 UNCH O12    12
  31     1 1     2 2    22 1     0 0     0 0     0 0    2.048300    1.969100    8.305300     1XA   0  0.90700  0.90700 UNCH N1     13
  31     3 1     4 2    20 1     0 0     0 0     0 0    1.026500   -2.652400    6.931700     1XA   0  0.90700  0.90700 UNCH N2     14
  31     5 1     6 2    18 1     0 0     0 0     0 0    0.732800   -2.339900    3.452700     1XA   0  0.79980  0.79980 UNCH N3     15
  31     7 1     8 2    18 1     0 0     0 0     0 0    2.859300   -3.372800    4.342900     1XA   0  0.79980  0.79980 UNCH N4     16
  26    11 1    12 1    18 1     0 0     0 0     0 0    2.886400   -1.499000    2.845800     1XA   0 -0.47000 -0.47000 UNCH N5     17
   3    15 1    16 1    17 1    19 1     0 0     0 0    2.124700   -2.068200    4.038500     1XA   0  0.89390  0.89390 UNCH C1     18
   2    18 1    20 1    24 2     0 0     0 0     0 0    2.068500   -1.064900    5.235600     1XA   0 -0.14350 -0.14350 UNCH C2     19
   2    14 1    19 1    21 2     0 0     0 0     0 0    1.575300   -1.339700    6.542400     1XA   0  0.13300  0.13300 UNCH C3     20
   2    20 2    22 1    29 1     0 0     0 0     0 0    1.570900   -0.345200    7.543500     1XA   0 -0.15000 -0.15000 UNCH C4     21
   2    13 1    21 1    23 2     0 0     0 0     0 0    2.045800    0.938300    7.257300     1XA   0  0.13300  0.13300 UNCH C5     22
   2    22 2    24 1    30 1     0 0     0 0     0 0    2.518200    1.255400    5.980400     1XA   0 -0.15000 -0.15000 UNCH C6     23
   2    19 2    23 1    25 1     0 0     0 0     0 0    2.529600    0.274900    4.975100     1XA   0 -0.14350 -0.14350 UNCH C7     24
   3    11 1    24 1    26 1    31 1     0 0     0 0    3.077000    0.639700    3.590600     1XA   0  0.42350  0.42350 UNCH C8     25
   3    12 1    25 1    27 1    32 1     0 0     0 0    4.473400    0.128400    3.318100     1XA   0  0.34100  0.34100 UNCH C9     26
   2     9 2    10 1    26 1     0 0     0 0     0 0    5.451500    0.576900    4.380300     1XA   0  0.65900  0.65900 UNCH C10    27
   3    10 1    33 1    34 1    35 1     0 0     0 0    6.533200    2.452300    5.283500     1XA   0  0.28000  0.28000 UNCH C11    28
  41    21 1     0 0     0 0     0 0     0 0     0 0    1.194300   -0.571500    8.542700     1XA   0  0.15000  0.15000 UNCH H1     29
  41    23 1     0 0     0 0     0 0     0 0     0 0    2.878200    2.261900    5.762600     1XA   0  0.15000  0.15000 UNCH H2     30
  41    25 1     0 0     0 0     0 0     0 0     0 0    2.941600    1.702200    3.365800     1XA   0  0.00000  0.00000 UNCH H3     31
  41    26 1     0 0     0 0     0 0     0 0     0 0    4.846000    0.427200    2.331300     1XA   0  0.00000  0.00000 UNCH H4     32
  41    28 1     0 0     0 0     0 0     0 0     0 0    7.526400    2.013000    5.148700     1XA   0  0.00000  0.00000 UNCH H5     33
  41    28 1     0 0     0 0     0 0     0 0     0 0    6.606900    3.532300    5.129900     1XA   0  0.00000  0.00000 UNCH H6     34
  41    28 1     0 0     0 0     0 0     0 0     0 0    6.159900    2.269600    6.296000     1XA   0  0.00000  0.00000 UNCH H7     35
   21    [KIRCOD,21,21,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    5.077100    4.335800   13.172600     1XA   0 -0.05100 -0.05100 UNCH CL1     1
  26     1 1     3 1     4 1     0 0     0 0     0 0    5.009600    5.793900   12.194100     1XA   0 -0.26500 -0.26500 UNCH N1      2
   3     2 1     4 1    13 1    14 1     0 0     0 0    3.749400    6.470800   12.443000     1XA   0 -0.04200 -0.04200 UNCH C1      3
   3     2 1     3 1     5 1     9 1     0 0     0 0    3.997500    5.780300   11.108300     1XA   0  0.15800  0.15800 UNCH C2      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    4.371300    6.647600    9.962600     1XA   0  0.72000  0.72000 UNCH C3      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.806800    7.707800    9.727000     1XA   0 -0.57000 -0.57000 UNCH O1      6
  16     5 1     8 1     0 0     0 0     0 0     0 0    5.400400    6.120500    9.237500     1XA   0 -0.43000 -0.43000 UNCH O2      7
   3     7 1    15 1    16 1    17 1     0 0     0 0    5.799600    6.931200    8.131900     1XA   0  0.28000  0.28000 UNCH C4      8
   2     4 1    10 2    11 1     0 0     0 0     0 0    3.250400    4.525900   10.818300     1XA   0  0.63000  0.63000 UNCH C5      9
  15     9 2     0 0     0 0     0 0     0 0     0 0    2.060200    4.431800   11.095300     1XA   0 -0.57000 -0.57000 UNCH O3     10
  25     9 1    12 1    18 1     0 0     0 0     0 0    3.983900    3.519600   10.223100     1XA   0 -0.73010 -0.73010 UNCH N2     11
   3    11 1    19 1    20 1    21 1     0 0     0 0    3.420400    2.211300   10.013500     1XA   0  0.30010  0.30010 UNCH C6     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.020500    6.033500   13.116600     1XA   0  0.10000  0.10000 UNCH H1     13
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.788300    7.553300   12.476500     1XA   0  0.10000  0.10000 UNCH H2     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.624700    6.426000    7.622200     1XA   0  0.00000  0.00000 UNCH H3     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.152800    7.907000    8.479500     1XA   0  0.00000  0.00000 UNCH H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.973500    7.046500    7.423200     1XA   0  0.00000  0.00000 UNCH H5     17
  43    11 1     0 0     0 0     0 0     0 0     0 0    4.991200    3.628300   10.179700     1XA   0  0.37000  0.37000 UNCH H6     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.026000    1.686700    9.271100     1XA   0  0.00000  0.00000 UNCH H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.387800    2.292900    9.663800     1XA   0  0.00000  0.00000 UNCH H8     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.441600    1.666400   10.961000     1XA   0  0.00000  0.00000 UNCH H9     21
   30    [KITREK,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31    19 1     6 2     2 1     0 0     0 0     0 0   -0.275600    0.931600    2.757300     1XA   0 -0.17900 -0.17900 KITR N1      1
   2     1 1    20 1     3 2     0 0     0 0     0 0   -0.213200    1.000900    4.086500     1XA   0  0.52100  0.52100 KITR C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -0.177900    2.132400    4.807500     1XA   0 -0.56700 -0.56700 KITR N2      3
   2     3 1    10 1     5 2     0 0     0 0     0 0   -0.072200    3.172900    3.966200     1XA   0  0.10540  0.10540 KITR C2      4
   2     4 2     8 1     6 1     0 0     0 0     0 0   -0.308800    3.194200    2.599600     1XA   0  0.22720  0.22720 KITR C3      5
   2     1 2     5 1     7 1     0 0     0 0     0 0   -0.475100    1.966600    1.939900     1XA   0  0.46100  0.46100 KITR C4      6
  25     6 1    22 1    21 1     0 0     0 0     0 0   -0.544800    1.795600    0.554800     1XA   0 -0.90000 -0.90000 KITR N3      7
  25     5 1     9 2     0 0     0 0     0 0     0 0   -0.156600    4.476300    2.108900     1XA   0 -0.56530 -0.56530 KITR N4      8
   2     8 2    23 1    10 1     0 0     0 0     0 0    0.438100    5.132100    3.087200     1XA   0  0.03650  0.03650 KITR C5      9
  25     4 1     9 1    11 1     0 0     0 0     0 0    0.653600    4.318100    4.169600     1XA   0  0.04760  0.04760 KITR N5     10
   3    10 1    25 1    24 1    12 1     0 0     0 0    1.834600    4.350600    5.025600     1XA   0  0.25560  0.25560 KITR C6     11
   3    11 1    27 1    26 1    13 1     0 0     0 0    2.982700    3.494900    4.435500     1XA   0  0.28000  0.28000 KITR C7     12
  16    12 1    14 1     0 0     0 0     0 0     0 0    2.678900    2.095000    4.522600     1XA   0 -0.56000 -0.56000 KITR O1     13
   3    13 1    29 1    28 1    15 1     0 0     0 0    3.652300    1.254900    3.870100     1XA   0  0.28000  0.28000 KITR C8     14
  53    14 1    18 1    17 2    16 1     0 0     0 0    3.021500    0.625100    2.259700     1XA   0  1.17120  1.17120 KITR P1     15
  18    15 1     0 0     0 0     0 0     0 0     0 0    1.685400   -0.097700    2.354500     1XA   0 -0.95000 -0.95000 KITR O2     16
  15    15 2     0 0     0 0     0 0     0 0     0 0    4.133400    0.042700    1.442000     1XA   0 -0.95000 -0.95000 KITR O3     17
  16    15 1    30 1     0 0     0 0     0 0     0 0    2.690900    2.007700    1.488900     1XA   0 -0.77120 -0.77120 KITR O4     18
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.244700    0.122100    2.360700     1XA   0  0.45700  0.45700 KITR H1     19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.005300    0.071000    4.605900     1XA   0  0.15000  0.15000 KITR H2     20
  43     7 1     0 0     0 0     0 0     0 0     0 0    0.026600    1.021700    0.221200     1XA   0  0.40000  0.40000 KITR H3     21
  43     7 1     0 0     0 0     0 0     0 0     0 0   -0.330700    2.673000    0.078900     1XA   0  0.40000  0.40000 KITR H4     22
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.810800    6.147600    3.031100     1XA   0  0.15000  0.15000 KITR H5     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.142200    5.398000    5.112900     1XA   0  0.00000  0.00000 KITR H6     24
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.528300    3.984700    6.011400     1XA   0  0.00000  0.00000 KITR H7     25
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.893400    3.681000    5.015600     1XA   0  0.00000  0.00000 KITR H8     26
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.168600    3.771500    3.391900     1XA   0  0.00000  0.00000 KITR H9     27
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.602100    1.780200    3.723800     1XA   0  0.00000  0.00000 KITR H10    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.826000    0.387600    4.513300     1XA   0  0.00000  0.00000 KITR H11    29
  42    18 1     0 0     0 0     0 0     0 0     0 0    2.895900    1.819000    0.551400     1XA   0  0.50000  0.50000 KITR H12    30
   20    [KIYGAA,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     6 1    10 1    17 1     0 0     0 0    2.052900    3.887100    1.979400     1XA   0  0.23000  0.23000 UNCH C1      1
   3     1 1     3 1     4 1     5 1     0 0     0 0    0.780600    3.173200    1.603200     1XA   0  1.02000  1.02000 UNCH C2      2
  56     2 1     0 0     0 0     0 0     0 0     0 0    0.973300    2.312800    0.579000     1XA   0 -0.34000 -0.34000 UNCH F1      3
  56     2 1     0 0     0 0     0 0     0 0     0 0    0.325500    2.425100    2.639500     1XA   0 -0.34000 -0.34000 UNCH F2      4
  56     2 1     0 0     0 0     0 0     0 0     0 0   -0.214100    4.012800    1.251200     1XA   0 -0.34000 -0.34000 UNCH F3      5
   3     1 1     7 1     8 1     9 1     0 0     0 0    2.480600    4.663000    0.764700     1XA   0  1.02000  1.02000 UNCH C3      6
  56     6 1     0 0     0 0     0 0     0 0     0 0    2.666000    3.860100   -0.305300     1XA   0 -0.34000 -0.34000 UNCH F4      7
  56     6 1     0 0     0 0     0 0     0 0     0 0    3.664800    5.280400    0.982500     1XA   0 -0.34000 -0.34000 UNCH F5      8
  56     6 1     0 0     0 0     0 0     0 0     0 0    1.592000    5.615300    0.415100     1XA   0 -0.34000 -0.34000 UNCH F6      9
  49     1 1    11 1     0 0     0 0     0 0     0 0    1.774800    4.950900    3.478500     1XA   0 -0.23000 -0.23000 UNCH S1     10
  49    10 1    12 1     0 0     0 0     0 0     0 0    3.672000    5.269300    4.221900     1XA   0 -0.14100 -0.14100 UNCH S2     11
   2    11 1    13 2    14 1     0 0     0 0     0 0    4.129800    6.790500    3.535700     1XA   0  0.59100  0.59100 UNCH C4     12
  25    12 2    18 1     0 0     0 0     0 0     0 0    3.356000    7.691400    3.038000     1XA   0 -0.85000 -0.85000 UNCH N1     13
   2    12 1    15 1    16 2     0 0     0 0     0 0    5.601800    6.960400    3.752900     1XA   0  0.44000  0.44000 UNCH C5     14
  25    14 1    19 1    20 1     0 0     0 0     0 0    5.980400    7.754800    4.804900     1XA   0 -0.80000 -0.80000 UNCH N2     15
  49    14 2     0 0     0 0     0 0     0 0     0 0    6.684400    6.283100    2.692100     1XA   0 -0.38000 -0.38000 UNCH S3     16
  41     1 1     0 0     0 0     0 0     0 0     0 0    2.809200    3.137900    2.236200     1XA   0  0.00000  0.00000 UNCH H1     17
  43    13 1     0 0     0 0     0 0     0 0     0 0    2.394300    7.333800    3.064000     1XA   0  0.40000  0.40000 UNCH H2     18
  43    15 1     0 0     0 0     0 0     0 0     0 0    6.954100    8.023800    4.884500     1XA   0  0.37000  0.37000 UNCH H3     19
  43    15 1     0 0     0 0     0 0     0 0     0 0    5.297100    8.320700    5.296300     1XA   0  0.37000  0.37000 UNCH H4     20
   14    [KOBXOO,14,14,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   -1.469200    0.434200    5.040600     1XA   0 -0.57000 -0.57000 KOBX O1      1
  18     7 1     0 0     0 0     0 0     0 0     0 0    0.194100    2.533100    3.806600     1XA   0 -0.52000 -0.52000 KOBX O2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0    1.896500    3.007300    5.103500     1XA   0 -0.52000 -0.52000 KOBX O3      3
  25    11 1    10 1     5 1     0 0     0 0     0 0   -1.506900    0.992200    7.297100     1XA   0 -0.41000 -0.41000 KOBX N1      4
  25     4 1    12 1     8 1     0 0     0 0     0 0   -0.569300    1.623600    8.132900     1XA   0 -0.52000 -0.52000 KOBX N2      5
  25    14 1    13 1     8 1     0 0     0 0     0 0    1.213300    3.206200    7.854000     1XA   0 -0.90000 -0.90000 KOBX N3      6
  31     2 1     3 2     9 1     0 0     0 0     0 0    0.756900    2.552900    4.907000     1XA   0  0.83560  0.83560 KOBX N4      7
   2     5 1     6 1     9 2     0 0     0 0     0 0    0.303400    2.335900    7.311800     1XA   0  0.20000  0.20000 KOBX C1      8
   2     7 1     8 2    10 1     0 0     0 0     0 0    0.052800    2.038100    6.022500     1XA   0  0.21880  0.21880 KOBX C2      9
   2     1 2     4 1     9 1     0 0     0 0     0 0   -1.051600    1.081300    5.981300     1XA   0  0.61560  0.61560 KOBX C3     10
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.971000    0.141400    7.601900     1XA   0  0.37000  0.37000 KOBX H1     11
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.981300    2.242000    8.838100     1XA   0  0.40000  0.40000 KOBX H2     12
  43     6 1     0 0     0 0     0 0     0 0     0 0    1.602800    2.857000    8.727400     1XA   0  0.40000  0.40000 KOBX H3     13
  43     6 1     0 0     0 0     0 0     0 0     0 0    1.957900    3.462000    7.196200     1XA   0  0.40000  0.40000 KOBX H4     14
   14    [KOBYOP,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1    11 1     0 0     0 0     0 0    4.735200   -0.137000    1.481700     1XA   0  0.29960  0.29960 UNCH N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    4.298300    0.763400    2.383300     1XA   0 -0.70680 -0.70680 UNCH N2      2
   2     2 2     4 1     9 1     0 0     0 0     0 0    3.654700   -0.035000    3.241900     1XA   0  0.43900  0.43900 UNCH C1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    3.659300   -1.367700    2.939800     1XA   0 -0.56530 -0.56530 UNCH N3      4
   2     1 1     4 2    12 1     0 0     0 0     0 0    4.350000   -1.398900    1.822200     1XA   0  0.03650  0.03650 UNCH C2      5
  25     7 1    10 2     0 0     0 0     0 0     0 0    2.242500    1.837400    5.926900     1XA   0 -0.33810 -0.33810 UNCH N4      6
  25     6 1     8 2     0 0     0 0     0 0     0 0    1.859900    0.557400    6.259300     1XA   0 -0.33810 -0.33810 UNCH N5      7
   2     7 2     9 1    13 1     0 0     0 0     0 0    2.326500   -0.247900    5.330900     1XA   0  0.03650  0.03650 UNCH C3      8
  25     3 1     8 1    10 1     0 0     0 0     0 0    3.011300    0.467400    4.387700     1XA   0  0.38020  0.38020 UNCH N6      9
   2     6 2     9 1    14 1     0 0     0 0     0 0    2.928700    1.766500    4.807700     1XA   0  0.03650  0.03650 UNCH C4     10
  43     1 1     0 0     0 0     0 0     0 0     0 0    5.275600    0.175100    0.681600     1XA   0  0.27000  0.27000 UNCH H1     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.595500   -2.272400    1.234300     1XA   0  0.15000  0.15000 UNCH H2     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.205700   -1.320700    5.288000     1XA   0  0.15000  0.15000 UNCH H3     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.374800    2.592300    4.272800     1XA   0  0.15000  0.15000 UNCH H4     14
   39    [KOBZEG,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     3 1     0 0     0 0     0 0     0 0     0 0    0.767100    8.806700    7.648100     1XA   0 -0.14000 -0.14000 UNCH CL1     1
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.593400    6.769800    5.293400     1XA   0 -0.14000 -0.14000 UNCH CL2     2
   2     1 1     4 2     9 1     0 0     0 0     0 0    1.196300    7.153600    7.938700     1XA   0  0.15440  0.15440 UNCH C1      3
   2     2 1     3 2     5 1     0 0     0 0     0 0    1.540600    6.312600    6.962800     1XA   0  0.15440  0.15440 UNCH C2      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    1.904400    4.912200    7.266200     1XA   0  0.54120  0.54120 UNCH C3      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    2.327000    4.148700    6.397700     1XA   0 -0.57000 -0.57000 UNCH O1      6
   2     5 1     8 2    11 1     0 0     0 0     0 0    1.729000    4.394500    8.673900     1XA   0  0.11440  0.11440 UNCH C4      7
   2     7 2     9 1    12 1     0 0     0 0     0 0    1.402100    5.271800    9.641300     1XA   0  0.07940  0.07940 UNCH C5      8
   2     3 1     8 1    10 2     0 0     0 0     0 0    1.170000    6.709800    9.352300     1XA   0  0.54120  0.54120 UNCH C6      9
  15     9 2     0 0     0 0     0 0     0 0     0 0    0.951500    7.505000   10.261400     1XA   0 -0.57000 -0.57000 UNCH O2     10
  25     7 1    14 1    39 1     0 0     0 0     0 0    1.971500    3.018400    8.754500     1XA   0 -0.66000 -0.66000 UNCH N1     11
   1     8 1    13 3     0 0     0 0     0 0     0 0    1.271700    4.890400   11.006400     1XA   0  0.49210  0.49210 UNCH C7     12
  24    12 3     0 0     0 0     0 0     0 0     0 0    1.147100    4.566300   12.113700     1XA   0 -0.55710 -0.55710 UNCH N2     13
  25    11 1    17 1    24 1     0 0     0 0     0 0    1.249500    2.162400    9.594800     1XA   0  0.46320  0.46320 UNCH N3     14
  25    16 1    17 2     0 0     0 0     0 0     0 0    0.768000    0.741200   11.203400     1XA   0 -0.33810 -0.33810 UNCH N4     15
  25    15 1    24 2     0 0     0 0     0 0     0 0   -0.328000    0.855300   10.399300     1XA   0 -0.33810 -0.33810 UNCH N5     16
   2    14 1    15 2    18 1     0 0     0 0     0 0    1.728800    1.516800   10.728100     1XA   0  0.13350  0.13350 UNCH C8     17
   2    17 1    19 2    23 1     0 0     0 0     0 0    3.058800    1.666000   11.325700     1XA   0  0.36300  0.36300 UNCH C9     18
  25    18 2    20 1     0 0     0 0     0 0     0 0    3.961600    2.426300   10.657900     1XA   0 -0.62000 -0.62000 UNCH N6     19
   2    19 1    21 2    31 1     0 0     0 0     0 0    5.188900    2.560900   11.208900     1XA   0  0.16000  0.16000 UNCH C10    20
   2    20 2    22 1    32 1     0 0     0 0     0 0    5.569000    1.974000   12.403200     1XA   0 -0.15000 -0.15000 UNCH C11    21
   2    21 1    23 2    33 1     0 0     0 0     0 0    4.635000    1.199300   13.077400     1XA   0 -0.15000 -0.15000 UNCH C12    22
   2    18 1    22 2    34 1     0 0     0 0     0 0    3.362900    1.040500   12.533400     1XA   0 -0.15000 -0.15000 UNCH C13    23
   2    14 1    16 2    25 1     0 0     0 0     0 0   -0.049800    1.697300    9.418800     1XA   0  0.13350  0.13350 UNCH C14    24
   2    24 1    26 2    30 1     0 0     0 0     0 0   -0.975800    2.043100    8.337300     1XA   0  0.36300  0.36300 UNCH C15    25
  25    25 2    27 1     0 0     0 0     0 0     0 0   -0.532300    2.906200    7.390100     1XA   0 -0.62000 -0.62000 UNCH N7     26
   2    26 1    28 2    35 1     0 0     0 0     0 0   -1.368800    3.187100    6.363300     1XA   0  0.16000  0.16000 UNCH C16    27
   2    27 2    29 1    36 1     0 0     0 0     0 0   -2.648000    2.673300    6.247000     1XA   0 -0.15000 -0.15000 UNCH C17    28
   2    28 1    30 2    37 1     0 0     0 0     0 0   -3.097700    1.809200    7.236000     1XA   0 -0.15000 -0.15000 UNCH C18    29
   2    25 1    29 2    38 1     0 0     0 0     0 0   -2.251500    1.484600    8.293600     1XA   0 -0.15000 -0.15000 UNCH C19    30
  41    20 1     0 0     0 0     0 0     0 0     0 0    5.884900    3.174700   10.644200     1XA   0  0.15000  0.15000 UNCH H1     31
  41    21 1     0 0     0 0     0 0     0 0     0 0    6.567700    2.118400   12.799900     1XA   0  0.15000  0.15000 UNCH H2     32
  41    22 1     0 0     0 0     0 0     0 0     0 0    4.889300    0.723500   14.020300     1XA   0  0.15000  0.15000 UNCH H3     33
  41    23 1     0 0     0 0     0 0     0 0     0 0    2.618600    0.441900   13.051000     1XA   0  0.15000  0.15000 UNCH H4     34
  41    27 1     0 0     0 0     0 0     0 0     0 0   -0.968200    3.855600    5.605300     1XA   0  0.15000  0.15000 UNCH H5     35
  41    28 1     0 0     0 0     0 0     0 0     0 0   -3.277500    2.934100    5.403000     1XA   0  0.15000  0.15000 UNCH H6     36
  41    29 1     0 0     0 0     0 0     0 0     0 0   -4.094900    1.380400    7.182600     1XA   0  0.15000  0.15000 UNCH H7     37
  41    30 1     0 0     0 0     0 0     0 0     0 0   -2.585000    0.797900    9.067300     1XA   0  0.15000  0.15000 UNCH H8     38
  43    11 1     0 0     0 0     0 0     0 0     0 0    2.055500    2.608900    7.816100     1XA   0  0.40000  0.40000 UNCH H12    39
   20    [KOCWUU,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    4.170000   -1.224400    9.313800     1XA   0 -0.08000 -0.08000 KOCW S1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0    5.136400   -0.341200    8.219800     1XA   0 -0.03600 -0.03600 KOCW C1      2
   2     2 2     4 1    11 1     0 0     0 0     0 0    6.160900    0.336400    8.850600     1XA   0  0.01900  0.01900 KOCW C2      3
   2     3 1     5 2    15 1     0 0     0 0     0 0    6.082100    0.188300   10.273000     1XA   0 -0.15000 -0.15000 KOCW C3      4
   2     1 1     4 2    16 1     0 0     0 0     0 0    5.036900   -0.622600   10.658700     1XA   0 -0.11000 -0.11000 KOCW C4      5
  25     2 1     7 1    10 1     0 0     0 0     0 0    4.823500   -0.413400    6.850000     1XA   0  0.37920  0.37920 KOCW N1      6
   2     6 1     8 2    14 1     0 0     0 0     0 0    4.937400    0.583700    5.879400     1XA   0 -0.23660 -0.23660 KOCW C5      7
   2     7 2     9 1    18 1     0 0     0 0     0 0    4.765200   -0.004500    4.635000     1XA   0 -0.15000 -0.15000 KOCW C6      8
   2     8 1    10 2    19 1     0 0     0 0     0 0    4.383600   -1.342700    4.836200     1XA   0 -0.15000 -0.15000 KOCW C7      9
   2     6 1     9 2    20 1     0 0     0 0     0 0    4.367300   -1.551600    6.194300     1XA   0 -0.30160 -0.30160 KOCW C8     10
   1     3 1    12 3     0 0     0 0     0 0     0 0    7.234700    1.023800    8.193700     1XA   0  0.53810  0.53810 KOCW C9     11
  24    11 3     0 0     0 0     0 0     0 0     0 0    8.118700    1.541900    7.647700     1XA   0 -0.55710 -0.55710 KOCW N2     12
  15    14 2     0 0     0 0     0 0     0 0     0 0    4.922800    2.562200    7.193900     1XA   0 -0.57000 -0.57000 KOCW O1     13
   2     7 1    13 2    17 1     0 0     0 0     0 0    5.104800    1.999800    6.118100     1XA   0  0.59500  0.59500 KOCW C10    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.773400    0.636700   10.978000     1XA   0  0.15000  0.15000 KOCW H1     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.753600   -0.907900   11.663200     1XA   0  0.15000  0.15000 KOCW H2     16
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.379000    2.596600    5.230400     1XA   0  0.06000  0.06000 KOCW H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.825900    0.506000    3.681000     1XA   0  0.15000  0.15000 KOCW H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.127200   -2.073900    4.079600     1XA   0  0.15000  0.15000 KOCW H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.140200   -2.454300    6.746100     1XA   0  0.15000  0.15000 KOCW H6     20
   31    [KODFUE,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1     8 1     0 0     0 0     0 0    4.456000    3.328700    0.941300     1XA   0 -0.66020 -0.66020 KOCW N1      1
   3     1 1     3 1     6 1    14 1     0 0     0 0    3.079700    3.785900    0.710700     1XA   0  0.30010  0.30010 KOCW C1      2
   3     2 1     4 1    15 1    16 1     0 0     0 0    3.089000    4.257400   -0.748000     1XA   0  0.00000  0.00000 KOCW C2      3
   3     3 1     5 1    17 1    18 1     0 0     0 0    4.512800    4.765000   -0.940500     1XA   0  0.00000  0.00000 KOCW C3      4
   3     1 1     4 1     7 1    19 1     0 0     0 0    5.349300    3.764700   -0.138700     1XA   0  0.30010  0.30010 KOCW C4      5
   3     2 1    20 1    21 1    22 1     0 0     0 0    2.682600    4.928300    1.646300     1XA   0  0.00000  0.00000 KOCW C5      6
   3     5 1    23 1    24 1    25 1     0 0     0 0    5.800900    2.593500   -1.014600     1XA   0  0.00000  0.00000 KOCW C6      7
   2     1 1     9 2    10 1     0 0     0 0     0 0    4.955700    2.587300    1.999300     1XA   0  0.56900  0.56900 KOCW C7      8
  15     8 2     0 0     0 0     0 0     0 0     0 0    6.161100    2.329200    2.076600     1XA   0 -0.57000 -0.57000 KOCW O1      9
   3     8 1    11 1    13 1    26 1     0 0     0 0    3.976900    2.055100    3.052200     1XA   0  0.25100  0.25100 KOCW C8     10
   3    10 1    12 1    27 1    28 1     0 0     0 0    4.134200    0.531100    3.166800     1XA   0  0.00000  0.00000 KOCW C9     11
   3    11 1    29 1    30 1    31 1     0 0     0 0    2.978300   -0.135900    3.902100     1XA   0  0.00000  0.00000 KOCW C10    12
  59    10 1     0 0     0 0     0 0     0 0     0 0    4.478200    3.039800    4.916600     1XA   0 -0.19000 -0.19000 KOCW I1     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.384600    2.949000    0.831800     1XA   0  0.00000  0.00000 KOCW H1     14
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.335600    5.019500   -0.968300     1XA   0  0.00000  0.00000 KOCW H2     15
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.908200    3.406000   -1.415500     1XA   0  0.00000  0.00000 KOCW H3     16
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.609800    5.766600   -0.504500     1XA   0  0.00000  0.00000 KOCW H4     17
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.798600    4.831200   -1.994600     1XA   0  0.00000  0.00000 KOCW H5     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.231200    4.252700    0.292100     1XA   0  0.00000  0.00000 KOCW H6     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.625500    4.596300    2.685000     1XA   0  0.00000  0.00000 KOCW H7     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.402200    5.753100    1.609100     1XA   0  0.00000  0.00000 KOCW H8     21
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.697200    5.322600    1.376500     1XA   0  0.00000  0.00000 KOCW H9     22
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.408000    1.881300   -0.447400     1XA   0  0.00000  0.00000 KOCW H10    23
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.947700    2.039800   -1.421200     1XA   0  0.00000  0.00000 KOCW H11    24
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.407400    2.951000   -1.853300     1XA   0  0.00000  0.00000 KOCW H12    25
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.942900    2.290300    2.797600     1XA   0  0.00000  0.00000 KOCW H13    26
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.078700    0.264200    3.656800     1XA   0  0.00000  0.00000 KOCW H14    27
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.180300    0.099400    2.158300     1XA   0  0.00000  0.00000 KOCW H15    28
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.110700   -1.222700    3.899600     1XA   0  0.00000  0.00000 KOCW H16    29
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.917800    0.189000    4.944500     1XA   0  0.00000  0.00000 KOCW H17    30
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.023600    0.087400    3.415200     1XA   0  0.00000  0.00000 KOCW H18    31
   23    [KOFKIZ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    17 1    16 1     6 1     5 1     0 0     0 0    8.981400    4.684900    8.309400     1XA   0  0.54000  0.54000 KOFK C1      1
   3    19 1    18 1     7 1     6 1     0 0     0 0   10.039300    6.763900    7.601100     1XA   0  0.54000  0.54000 KOFK C2      2
   3    21 1    20 1     7 1     4 1     0 0     0 0   11.053900    5.204500    6.007400     1XA   0  0.27000  0.27000 KOFK C3      3
   3     3 1    23 1    22 1     5 1     0 0     0 0   10.924800    3.951200    6.893300     1XA   0  0.27000  0.27000 KOFK C4      4
  26     1 1     4 1     8 1     0 0     0 0     0 0    9.569200    3.726600    7.376600     1XA   0 -0.53300 -0.53300 KOFK N1      5
  26     1 1     2 1    11 1     0 0     0 0     0 0    9.867400    5.804900    8.713000     1XA   0 -0.36400 -0.36400 KOFK N2      6
  26     2 1     3 1    13 1     0 0     0 0     0 0   11.193000    6.454700    6.757000     1XA   0 -0.53300 -0.53300 KOFK N3      7
  31     5 1    10 2     9 1     0 0     0 0     0 0    8.684800    3.060000    6.572000     1XA   0  1.03300  1.03300 KOFK N4      8
  18     8 1     0 0     0 0     0 0     0 0     0 0    9.111200    2.656700    5.488800     1XA   0 -0.52000 -0.52000 KOFK O1      9
  15     8 2     0 0     0 0     0 0     0 0     0 0    7.537200    2.935500    7.003000     1XA   0 -0.52000 -0.52000 KOFK O2     10
  25     6 1    12 2     0 0     0 0     0 0     0 0    9.467100    6.407500    9.814200     1XA   0 -0.01420 -0.01420 KOFK N5     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    9.677500    5.696300   10.802300     1XA   0 -0.16180 -0.16180 KOFK O3     12
  31     7 1    15 2    14 1     0 0     0 0     0 0   12.420200    6.708300    7.329000     1XA   0  1.03300  1.03300 KOFK N6     13
  18    13 1     0 0     0 0     0 0     0 0     0 0   13.346600    5.957200    7.016000     1XA   0 -0.52000 -0.52000 KOFK O4     14
  15    13 2     0 0     0 0     0 0     0 0     0 0   12.489900    7.691900    8.067400     1XA   0 -0.52000 -0.52000 KOFK O5     15
  41     1 1     0 0     0 0     0 0     0 0     0 0    8.045300    5.114900    7.921300     1XA   0  0.00000  0.00000 KOFK H1     16
  41     1 1     0 0     0 0     0 0     0 0     0 0    8.697500    4.098500    9.195200     1XA   0  0.00000  0.00000 KOFK H2     17
  41     2 1     0 0     0 0     0 0     0 0     0 0   10.128500    7.797100    7.971800     1XA   0  0.00000  0.00000 KOFK H3     18
  41     2 1     0 0     0 0     0 0     0 0     0 0    9.134800    6.812100    6.976400     1XA   0  0.00000  0.00000 KOFK H4     19
  41     3 1     0 0     0 0     0 0     0 0     0 0   10.185800    5.285800    5.339400     1XA   0  0.00000  0.00000 KOFK H5     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   11.898300    5.072500    5.317400     1XA   0  0.00000  0.00000 KOFK H6     21
  41     4 1     0 0     0 0     0 0     0 0     0 0   11.614700    3.998100    7.746200     1XA   0  0.00000  0.00000 KOFK H7     22
  41     4 1     0 0     0 0     0 0     0 0     0 0   11.290000    3.082600    6.328600     1XA   0  0.00000  0.00000 KOFK H8     23
   29    [KOFMEX,29,29,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   10.554600   10.445800    2.710400     1XA   0 -0.28000 -0.28000 UNCH O1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0   11.639300   11.107800    3.197000     1XA   0  0.54210  0.54210 UNCH C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   11.490900   12.411500    3.282800     1XA   0 -0.56530 -0.56530 UNCH N1      3
   2     3 1     5 2    18 1     0 0     0 0     0 0   10.214700   12.621800    2.818300     1XA   0  0.07720  0.07720 UNCH C2      4
   2     1 1     4 2    12 1     0 0     0 0     0 0    9.629000   11.425700    2.463900     1XA   0  0.08700  0.08700 UNCH C3      5
  25     2 1     7 1    19 1     0 0     0 0     0 0   12.758300   10.425200    3.549900     1XA   0 -0.49400 -0.49400 UNCH N2      6
   2     6 1     8 2     9 1     0 0     0 0     0 0   12.889700    9.078200    3.452900     1XA   0  0.78000  0.78000 UNCH C4      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   12.072800    8.263400    3.051800     1XA   0 -0.57000 -0.57000 UNCH O2      8
  16     7 1    10 1     0 0     0 0     0 0     0 0   14.135400    8.743400    3.892100     1XA   0 -0.43000 -0.43000 UNCH O3      9
   3     9 1    11 1    20 1    21 1     0 0     0 0   14.420900    7.339200    3.847700     1XA   0  0.28000  0.28000 UNCH C5     10
   3    10 1    22 1    23 1    24 1     0 0     0 0   15.831100    7.127200    4.363200     1XA   0  0.00000  0.00000 UNCH C6     11
   2     5 1    13 2    14 1     0 0     0 0     0 0    8.342600   11.005400    1.926600     1XA   0  0.05300  0.05300 UNCH C7     12
   2    12 2    15 1    25 1     0 0     0 0     0 0    7.342100   11.948800    1.647500     1XA   0 -0.15000 -0.15000 UNCH C8     13
   2    12 1    16 2    26 1     0 0     0 0     0 0    8.068700    9.652100    1.674100     1XA   0 -0.15000 -0.15000 UNCH C9     14
   2    13 1    17 2    27 1     0 0     0 0     0 0    6.104900   11.550300    1.131400     1XA   0 -0.15000 -0.15000 UNCH C10    15
   2    14 2    17 1    28 1     0 0     0 0     0 0    6.832400    9.253400    1.158300     1XA   0 -0.15000 -0.15000 UNCH C11    16
   2    15 2    16 1    29 1     0 0     0 0     0 0    5.851000   10.203000    0.887200     1XA   0 -0.15000 -0.15000 UNCH C12    17
  41     4 1     0 0     0 0     0 0     0 0     0 0    9.791900   13.614900    2.765300     1XA   0  0.15000  0.15000 UNCH H1     18
  43     6 1     0 0     0 0     0 0     0 0     0 0   13.531200   10.962100    3.903800     1XA   0  0.37000  0.37000 UNCH H2     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   13.710500    6.797000    4.481700     1XA   0  0.00000  0.00000 UNCH H3     20
  41    10 1     0 0     0 0     0 0     0 0     0 0   14.346900    6.979000    2.815500     1XA   0  0.00000  0.00000 UNCH H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   16.096500    6.066400    4.348700     1XA   0  0.00000  0.00000 UNCH H5     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   16.552000    7.680700    3.752500     1XA   0  0.00000  0.00000 UNCH H6     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   15.927500    7.502000    5.387600     1XA   0  0.00000  0.00000 UNCH H7     24
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.509000   13.007900    1.827000     1XA   0  0.15000  0.15000 UNCH H8     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    8.820000    8.890000    1.877800     1XA   0  0.15000  0.15000 UNCH H9     26
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.339900   12.293300    0.920400     1XA   0  0.15000  0.15000 UNCH H10    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.640200    8.200200    0.969800     1XA   0  0.15000  0.15000 UNCH H11    28
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.889700    9.892700    0.486100     1XA   0  0.15000  0.15000 UNCH H12    29
   32    [KOFNIC,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    28 2    27 2     5 1     2 1     0 0     0 0    4.546600    3.066500    1.876900     1XA   0  1.09580  1.09580 KOFN S1      1
   3     1 1    16 1    12 1     3 1     0 0     0 0    5.992200    1.997900    2.155800     1XA   0  0.10520  0.10520 KOFN C1      2
   3     2 1    23 1    11 1     4 1     0 0     0 0    6.426400    2.495400    3.550300     1XA   0  0.36110  0.36110 KOFN C2      3
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.993700    3.432800    3.458300     1XA   0  0.00000  0.00000 KOFN H1      4
   3     1 1    23 1     7 1     6 1     0 0     0 0    3.932400    2.997200    3.562000     1XA   0  0.32400  0.32400 KOFN C3      5
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.221000    2.185900    3.739800     1XA   0  0.00000  0.00000 KOFN H2      6
   3     5 1    10 1     9 1     8 1     0 0     0 0    3.716400    4.283500    4.358400     1XA   0  0.05300  0.05300 KOFN C4      7
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.931400    4.235100    5.117800     1XA   0  0.00000  0.00000 KOFN H3      8
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.618800    5.203500    3.778200     1XA   0  0.00000  0.00000 KOFN H4      9
   2     7 1    29 2    23 1     0 0     0 0     0 0    5.123100    4.032800    4.917300     1XA   0  0.57700  0.57700 KOFN C5     10
   2     3 1    31 1    30 2     0 0     0 0     0 0    7.355300    1.526900    4.269500     1XA   0  0.65900  0.65900 KOFN C6     11
   3     2 1    15 1    14 1    13 1     0 0     0 0    5.559900    0.520900    2.170600     1XA   0  0.00000  0.00000 KOFN C7     12
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.862300    0.310400    2.988600     1XA   0  0.00000  0.00000 KOFN H5     13
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.421400   -0.144800    2.288900     1XA   0  0.00000  0.00000 KOFN H6     14
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.048600    0.235300    1.245700     1XA   0  0.00000  0.00000 KOFN H7     15
   3     2 1    24 1    18 1    17 1     0 0     0 0    7.078100    2.295200    1.109900     1XA   0  0.25560  0.25560 KOFN C8     16
  41    16 1     0 0     0 0     0 0     0 0     0 0    7.994700    1.736800    1.335600     1XA   0  0.00000  0.00000 KOFN H8     17
  41    16 1     0 0     0 0     0 0     0 0     0 0    7.358100    3.355700    1.109200     1XA   0  0.00000  0.00000 KOFN H9     18
   2    26 1    21 2    20 1     0 0     0 0     0 0    6.113700    1.945500   -2.313000     1XA   0  0.07720  0.07720 KOFN C9     19
  41    19 1     0 0     0 0     0 0     0 0     0 0    5.749500    2.176200   -3.303600     1XA   0  0.15000  0.15000 KOFN H10    20
   2    19 2    24 1    22 1     0 0     0 0     0 0    6.241800    2.777600   -1.227400     1XA   0 -0.30160 -0.30160 KOFN C10    21
  41    21 1     0 0     0 0     0 0     0 0     0 0    6.025700    3.825500   -1.077300     1XA   0  0.15000  0.15000 KOFN H11    22
  25     3 1     5 1    10 1     0 0     0 0     0 0    5.206500    2.808200    4.306800     1XA   0 -0.58510 -0.58510 KOFN N1     23
  25    16 1    21 1    25 1     0 0     0 0     0 0    6.722500    1.960600   -0.251800     1XA   0  0.31400  0.31400 KOFN N2     24
  25    24 1    26 2     0 0     0 0     0 0     0 0    6.923100    0.714400   -0.709400     1XA   0 -0.41800 -0.41800 KOFN N3     25
  25    19 1    25 2     0 0     0 0     0 0     0 0    6.535800    0.690600   -1.977500     1XA   0 -0.22720 -0.22720 KOFN N4     26
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.615100    2.409500    0.984900     1XA   0 -0.65000 -0.65000 KOFN O1     27
  15     1 2     0 0     0 0     0 0     0 0     0 0    5.035400    4.400100    1.578100     1XA   0 -0.65000 -0.65000 KOFN O2     28
  15    10 2     0 0     0 0     0 0     0 0     0 0    5.956400    4.662100    5.522100     1XA   0 -0.57000 -0.57000 KOFN O3     29
  15    11 2     0 0     0 0     0 0     0 0     0 0    8.452800    1.185900    3.856300     1XA   0 -0.57000 -0.57000 KOFN O4     30
  16    11 1    32 1     0 0     0 0     0 0     0 0    6.859500    1.002600    5.403800     1XA   0 -0.65000 -0.65000 KOFN O5     31
  42    31 1     0 0     0 0     0 0     0 0     0 0    7.572900    0.431000    5.759600     1XA   0  0.50000  0.50000 KOFN H12    32
   24    [KOHVEI,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     3 2     4 2     9 1     0 0     0 0    3.171100    1.029300    1.470200     1XA   0  1.49270  1.49270 UNCH S1      1
  16     1 1     7 1     0 0     0 0     0 0     0 0    2.429200   -0.303100    0.880600     1XA   0 -0.22670 -0.22670 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.489500    1.147100    0.872400     1XA   0 -0.65000 -0.65000 UNCH O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.021500    1.027300    2.914200     1XA   0 -0.65000 -0.65000 UNCH O3      4
   3     6 1    15 1    16 1    17 1     0 0     0 0    2.378600   -0.824300   -3.077700     1XA   0  0.20000  0.20000 UNCH C1      5
   1     5 1     7 3     0 0     0 0     0 0     0 0    2.396900   -0.632000   -1.628200     1XA   0 -0.20000 -0.20000 UNCH C2      6
   1     2 1     6 3     0 0     0 0     0 0     0 0    2.416800   -0.473400   -0.438400     1XA   0  0.04300  0.04300 UNCH C3      7
   3    12 1    22 1    23 1    24 1     0 0     0 0   -0.249700    5.620400   -0.564100     1XA   0  0.14350  0.14350 UNCH C4      8
   2     1 1    10 2    14 1     0 0     0 0     0 0    2.179200    2.383300    0.867700     1XA   0 -0.00900 -0.00900 UNCH C5      9
   2     9 2    11 1    18 1     0 0     0 0     0 0    0.899200    2.571300    1.396100     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 1    12 2    19 1     0 0     0 0     0 0    0.114600    3.627700    0.931700     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2     8 1    11 2    13 1     0 0     0 0     0 0    0.608800    4.503700   -0.045000     1XA   0 -0.14350 -0.14350 UNCH C8     12
   2    12 1    14 2    20 1     0 0     0 0     0 0    1.892900    4.297400   -0.568900     1XA   0 -0.15000 -0.15000 UNCH C9     13
   2     9 1    13 2    21 1     0 0     0 0     0 0    2.684500    3.243600   -0.109600     1XA   0 -0.15000 -0.15000 UNCH C10    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.333900    0.137800   -3.596900     1XA   0  0.00000  0.00000 UNCH H1     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.278500   -1.349000   -3.412100     1XA   0  0.00000  0.00000 UNCH H2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.508700   -1.414600   -3.381100     1XA   0  0.00000  0.00000 UNCH H3     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.510500    1.907500    2.165400     1XA   0  0.15000  0.15000 UNCH H4     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.884400    3.769000    1.340000     1XA   0  0.15000  0.15000 UNCH H5     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.285200    4.962100   -1.336200     1XA   0  0.15000  0.15000 UNCH H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.682400    3.103100   -0.519300     1XA   0  0.15000  0.15000 UNCH H7     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.364000    6.470700   -0.879500     1XA   0  0.00000  0.00000 UNCH H8     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.838900    5.272600   -1.418100     1XA   0  0.00000  0.00000 UNCH H9     23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.931200    5.982700    0.212800     1XA   0  0.00000  0.00000 UNCH H10    24
   17    [KOHVIM,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    0.252200    1.153000    5.363600     1XA   0 -0.19300 -0.19300 UNCH O1      1
  15     5 2     0 0     0 0     0 0     0 0     0 0   -0.125900    3.431400    5.423800     1XA   0 -0.57000 -0.57000 UNCH O2      2
   1     4 3    12 1     0 0     0 0     0 0     0 0    1.653900    1.261600    7.468900     1XA   0 -0.17700 -0.17700 UNCH C1      3
   1     1 1     3 3     0 0     0 0     0 0     0 0    0.988000    1.218500    6.471000     1XA   0  0.04300  0.04300 UNCH C2      4
   2     1 1     2 2     6 1     0 0     0 0     0 0   -0.265200    2.327400    4.917000     1XA   0  0.63380  0.63380 UNCH C3      5
   2     5 1     7 2    11 1     0 0     0 0     0 0   -1.060800    2.100200    3.677200     1XA   0  0.08620  0.08620 UNCH C4      6
   2     6 2     8 1    13 1     0 0     0 0     0 0   -1.671700    3.209400    3.074300     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     7 1     9 2    14 1     0 0     0 0     0 0   -2.428500    3.053500    1.911300     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     8 2    10 1    15 1     0 0     0 0     0 0   -2.580100    1.789900    1.342900     1XA   0 -0.15000 -0.15000 UNCH C7      9
   2     9 1    11 2    16 1     0 0     0 0     0 0   -1.976600    0.680900    1.934700     1XA   0 -0.15000 -0.15000 UNCH C8     10
   2     6 1    10 2    17 1     0 0     0 0     0 0   -1.218300    0.832200    3.098800     1XA   0 -0.15000 -0.15000 UNCH C9     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.242800    1.311700    8.354500     1XA   0  0.17700  0.17700 UNCH H1     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.560500    4.201500    3.508900     1XA   0  0.15000  0.15000 UNCH H2     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.899000    3.918600    1.450000     1XA   0  0.15000  0.15000 UNCH H3     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -3.169600    1.669300    0.437100     1XA   0  0.15000  0.15000 UNCH H4     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.096800   -0.303800    1.488900     1XA   0  0.15000  0.15000 UNCH H5     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.759500   -0.050100    3.538100     1XA   0  0.15000  0.15000 UNCH H6     17
   30    [KOJGOF,30,30,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    6.561100    3.787700    0.000000     1XA   0 -0.38000 -0.38000 KOJG S1      1
  25     7 1     4 1     3 1     0 0     0 0     0 0    3.953700    3.336300    0.757700     1XA   0  0.56060  0.56060 KOJG N1      2
  25     2 1     5 2     0 0     0 0     0 0     0 0    2.734300    3.310500    0.137500     1XA   0 -0.70680 -0.70680 KOJG N2      3
   2     1 2     2 1    17 1     0 0     0 0     0 0    5.083100    2.934600    0.000000     1XA   0  0.39800  0.39800 KOJG C1      4
   2     3 2     8 1     6 1     0 0     0 0     0 0    1.882000    3.864900    1.000400     1XA   0  0.10780  0.10780 KOJG C2      5
   2     5 1    10 1     7 2     0 0     0 0     0 0    2.530500    4.290600    2.171200     1XA   0 -0.15000 -0.15000 KOJG C3      6
   2     2 1     6 2     9 1     0 0     0 0     0 0    3.857000    3.950600    2.005900     1XA   0 -0.33160 -0.33160 KOJG C4      7
   3     5 1    13 1    12 1    11 1     0 0     0 0    0.443500    3.972700    0.659500     1XA   0  0.18100  0.18100 KOJG C5      8
   3     7 1    16 1    15 1    14 1     0 0     0 0    4.979500    4.108500    2.965000     1XA   0  0.18000  0.18000 KOJG C6      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.089000    4.767400    3.035900     1XA   0  0.15000  0.15000 KOJG H1     10
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.122000    4.435200    1.474800     1XA   0  0.00000  0.00000 KOJG H2     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.306400    4.584900   -0.237600     1XA   0  0.00000  0.00000 KOJG H3     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.017600    2.981700    0.472000     1XA   0  0.00000  0.00000 KOJG H4     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.595500    4.241500    3.982600     1XA   0  0.00000  0.00000 KOJG H5     14
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.577500    4.992200    2.724200     1XA   0  0.00000  0.00000 KOJG H6     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.623500    3.223900    2.979400     1XA   0  0.00000  0.00000 KOJG H7     16
  25     4 1    19 1    18 1     0 0     0 0     0 0    4.866200    1.755600   -0.757800     1XA   0  0.56060  0.56060 KOJG N1C    17
  25    17 1    20 2     0 0     0 0     0 0     0 0    4.233900    0.712600   -0.137600     1XA   0 -0.70680 -0.70680 KOJG N2C    18
   2    17 1    22 1    21 2     0 0     0 0     0 0    5.349700    1.364600   -2.006000     1XA   0 -0.33160 -0.33160 KOJG C4C    19
   2    18 2    23 1    21 1     0 0     0 0     0 0    4.287700   -0.302700   -1.000400     1XA   0  0.10780  0.10780 KOJG C2C    20
   2    19 2    20 1    24 1     0 0     0 0     0 0    4.980700    0.046000   -2.171300     1XA   0 -0.15000 -0.15000 KOJG C3C    21
   3    19 1    27 1    26 1    25 1     0 0     0 0    6.047900    2.257800   -2.965000     1XA   0  0.18000  0.18000 KOJG C6C    22
   3    20 1    30 1    29 1    28 1     0 0     0 0    3.661600   -1.602300   -0.659600     1XA   0  0.18100  0.18100 KOJG C5C    23
  41    21 1     0 0     0 0     0 0     0 0     0 0    5.172800   -0.574800   -3.035900     1XA   0  0.15000  0.15000 KOJG H1C    24
  41    22 1     0 0     0 0     0 0     0 0     0 0    5.971000    1.858700   -3.982600     1XA   0  0.00000  0.00000 KOJG H5C    25
  41    22 1     0 0     0 0     0 0     0 0     0 0    7.112200    2.333600   -2.724300     1XA   0  0.00000  0.00000 KOJG H6C    26
  41    22 1     0 0     0 0     0 0     0 0     0 0    5.604000    3.257800   -2.979400     1XA   0  0.00000  0.00000 KOJG H7C    27
  41    23 1     0 0     0 0     0 0     0 0     0 0    3.779300   -2.323300   -1.474900     1XA   0  0.00000  0.00000 KOJG H2C    28
  41    23 1     0 0     0 0     0 0     0 0     0 0    4.123200   -2.027200    0.237500     1XA   0  0.00000  0.00000 KOJG H3C    29
  41    23 1     0 0     0 0     0 0     0 0     0 0    2.590500   -1.475400   -0.472100     1XA   0  0.00000  0.00000 KOJG H4C    30
   26    [KOJKID,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     2 1     5 1     6 1     0 0     0 0     0 0    4.725300    0.683500   -0.014500     1XA   0 -0.81000 -0.81000 UNCH N1      1
   3     1 1     3 1     7 1     8 1     0 0     0 0    4.234700   -0.592700    0.533700     1XA   0  0.47000  0.47000 UNCH C1      2
   1     2 1     4 3     0 0     0 0     0 0     0 0    4.529900   -0.804500    1.959900     1XA   0 -0.20000 -0.20000 UNCH C2      3
   1     3 3    14 1     0 0     0 0     0 0     0 0    4.940700   -0.869700    3.088600     1XA   0 -0.20000 -0.20000 UNCH C3      4
   3     1 1     9 1    10 1    15 1     0 0     0 0    6.191200    0.801800   -0.097800     1XA   0  0.47000  0.47000 UNCH C4      5
   3     1 1    11 1    12 1    13 1     0 0     0 0    4.092600    1.847600    0.595700     1XA   0  0.27000  0.27000 UNCH C5      6
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.657800   -1.417900   -0.052500     1XA   0  0.00000  0.00000 UNCH H1      7
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.150600   -0.652600    0.376700     1XA   0  0.00000  0.00000 UNCH H2      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.442100    1.693400   -0.685700     1XA   0  0.00000  0.00000 UNCH H3      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.584400   -0.044700   -0.674300     1XA   0  0.00000  0.00000 UNCH H4     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.383200    2.762500    0.067100     1XA   0  0.00000  0.00000 UNCH H5     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.002000    1.778000    0.512900     1XA   0  0.00000  0.00000 UNCH H6     12
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.344300    1.973700    1.654000     1XA   0  0.00000  0.00000 UNCH H7     13
   3     4 1    16 1    17 1    18 1     0 0     0 0    5.628000   -0.802000    4.388200     1XA   0  0.47000  0.47000 UNCH C4B    14
   1     5 1    19 3     0 0     0 0     0 0     0 0    6.878600    0.869500    1.201800     1XA   0 -0.20000 -0.20000 UNCH C3B    15
  26    14 1    20 1    21 1     0 0     0 0     0 0    7.093900   -0.683700    4.304900     1XA   0 -0.81000 -0.81000 UNCH N1B    16
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.377100   -1.693600    4.976100     1XA   0  0.00000  0.00000 UNCH H3B    17
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.234900    0.044500    4.964700     1XA   0  0.00000  0.00000 UNCH H4B    18
   1    15 3    20 1     0 0     0 0     0 0     0 0    7.289300    0.804300    2.330500     1XA   0 -0.20000 -0.20000 UNCH C2B    19
   3    16 1    19 1    22 1    23 1     0 0     0 0    7.584500    0.592500    3.756700     1XA   0  0.47000  0.47000 UNCH C1B    20
   3    16 1    24 1    25 1    26 1     0 0     0 0    7.726700   -1.847800    3.694700     1XA   0  0.27000  0.27000 UNCH C5B    21
  41    20 1     0 0     0 0     0 0     0 0     0 0    7.161500    1.417700    4.342900     1XA   0  0.00000  0.00000 UNCH H1B    22
  41    20 1     0 0     0 0     0 0     0 0     0 0    8.668600    0.652400    3.913700     1XA   0  0.00000  0.00000 UNCH H2B    23
  41    21 1     0 0     0 0     0 0     0 0     0 0    7.436000   -2.762700    4.223300     1XA   0  0.00000  0.00000 UNCH H5B    24
  41    21 1     0 0     0 0     0 0     0 0     0 0    8.817300   -1.778200    3.777500     1XA   0  0.00000  0.00000 UNCH H6B    25
  41    21 1     0 0     0 0     0 0     0 0     0 0    7.475000   -1.973900    2.636400     1XA   0  0.00000  0.00000 UNCH H7B    26
   21    [KOJZOY,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    12 1     3 1     2 1     0 0     0 0     0 0    9.780200    0.560800    1.598000     1XA   0 -0.46910 -0.46910 KOJZ N1      1
   3     1 1    20 1    15 1    14 1     0 0     0 0    8.660700    1.500900    1.548400     1XA   0  0.30010  0.30010 KOJZ C1      2
   2     1 1     5 1     4 2     0 0     0 0     0 0   11.062300    1.106400    1.639300     1XA   0  0.69000  0.69000 KOJZ C2      3
  15     3 2     0 0     0 0     0 0     0 0     0 0   11.260600    2.322300    1.662200     1XA   0 -0.57000 -0.57000 KOJZ O1      4
  25     3 1     7 1     6 1     0 0     0 0     0 0   12.110800    0.202400    1.640200     1XA   0 -0.42010 -0.42010 KOJZ N2      5
   3     5 1    21 1    17 1    16 1     0 0     0 0   13.460300    0.738400    1.641000     1XA   0  0.30010  0.30010 KOJZ C3      6
   2     5 1     9 1     8 2     0 0     0 0     0 0   11.956700   -1.155300    1.427300     1XA   0  0.61560  0.61560 KOJZ C4      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   12.912100   -1.896800    1.187500     1XA   0 -0.57000 -0.57000 KOJZ O2      8
   2     7 1    12 2    10 1     0 0     0 0     0 0   10.561300   -1.681000    1.505700     1XA   0  0.30840  0.30840 KOJZ C5      9
  25     9 1    11 2     0 0     0 0     0 0     0 0   10.445400   -3.015700    1.454400     1XA   0 -0.13220 -0.13220 KOJZ N3     10
  15    10 2     0 0     0 0     0 0     0 0     0 0    9.764300   -3.515100    2.359600     1XA   0 -0.16180 -0.16180 KOJZ O3     11
   2     1 1     9 2    13 1     0 0     0 0     0 0    9.521000   -0.809800    1.576800     1XA   0  0.20900  0.20900 KOJZ C6     12
  25    12 1    19 1    18 1     0 0     0 0     0 0    8.187800   -1.240900    1.613500     1XA   0 -0.90000 -0.90000 KOJZ N4     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    8.988300    2.532300    1.391900     1XA   0  0.00000  0.00000 KOJZ H1     14
  41     2 1     0 0     0 0     0 0     0 0     0 0    8.118500    1.457900    2.498500     1XA   0  0.00000  0.00000 KOJZ H2     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   14.176600    0.003100    2.019400     1XA   0  0.00000  0.00000 KOJZ H3     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   13.521200    1.636800    2.262700     1XA   0  0.00000  0.00000 KOJZ H4     17
  43    13 1     0 0     0 0     0 0     0 0     0 0    8.111700   -2.245200    1.792500     1XA   0  0.40000  0.40000 KOJZ H5     18
  43    13 1     0 0     0 0     0 0     0 0     0 0    7.642300   -0.728900    2.301200     1XA   0  0.40000  0.40000 KOJZ H6     19
  41     2 1     0 0     0 0     0 0     0 0     0 0    7.993200    1.238100    0.721100     1XA   0  0.00000  0.00000 KOJZ H2G    20
  41     6 1     0 0     0 0     0 0     0 0     0 0   13.728100    1.000200    0.612400     1XA   0  0.00000  0.00000 KOJZ H4G    21
   30    [KOKMIG,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 2     3 1     4 1    10 1     0 0     0 0   -1.048600    0.043100    8.581900     1XA   0  1.24720  1.24720 UNCH P1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.163400   -1.148000    8.361400     1XA   0 -0.70000 -0.70000 UNCH O1      2
  16     1 1    14 1     0 0     0 0     0 0     0 0   -0.226600    1.394200    8.921800     1XA   0 -0.55120 -0.55120 UNCH O2      3
  25     1 1    12 1    16 1     0 0     0 0     0 0   -2.322700    0.008800    9.596000     1XA   0 -0.72600 -0.72600 UNCH N1      4
  25    12 2    13 1     0 0     0 0     0 0     0 0   -4.585800    0.750300    9.819900     1XA   0 -0.55600 -0.55600 UNCH N2      5
  24    13 3     0 0     0 0     0 0     0 0     0 0   -4.594100    0.040400   12.210400     1XA   0 -0.55710 -0.55710 UNCH N3      6
  25    10 1    11 1    12 1     0 0     0 0     0 0   -3.366500    0.916000    7.817300     1XA   0 -0.78820 -0.78820 UNCH N4      7
   3    10 1    17 1    18 1    19 1     0 0     0 0   -2.399200   -0.773200    6.284300     1XA   0  0.00000  0.00000 UNCH C1      8
   3    10 1    20 1    21 1    22 1     0 0     0 0   -1.529900    1.593300    6.276300     1XA   0  0.00000  0.00000 UNCH C2      9
   3     1 1     7 1     8 1     9 1     0 0     0 0   -2.125300    0.475700    7.128700     1XA   0  0.36910  0.36910 UNCH C3     10
   3     7 1    23 1    24 1    25 1     0 0     0 0   -4.538200    1.280000    7.036200     1XA   0  0.36910  0.36910 UNCH C4     11
   2     4 1     5 2     7 1     0 0     0 0     0 0   -3.492200    0.561600    9.153400     1XA   0  0.55000  0.55000 UNCH C5     12
   1     5 1     6 3     0 0     0 0     0 0     0 0   -4.615100    0.376300   11.101200     1XA   0  0.66310  0.66310 UNCH C6     13
   3     3 1    15 1    26 1    27 1     0 0     0 0    1.139200    1.447400    8.542500     1XA   0  0.28000  0.28000 UNCH C7     14
   3    14 1    28 1    29 1    30 1     0 0     0 0    1.628300    2.872700    8.692400     1XA   0  0.00000  0.00000 UNCH C8     15
  43     4 1     0 0     0 0     0 0     0 0     0 0   -2.210800   -0.189900   10.577500     1XA   0  0.40000  0.40000 UNCH H1     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.468400   -1.162300    5.858200     1XA   0  0.00000  0.00000 UNCH H2     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.087500   -0.563700    5.458900     1XA   0  0.00000  0.00000 UNCH H3     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.839900   -1.570300    6.893200     1XA   0  0.00000  0.00000 UNCH H4     19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.426900    2.519500    6.851500     1XA   0  0.00000  0.00000 UNCH H5     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.147800    1.817700    5.401300     1XA   0  0.00000  0.00000 UNCH H6     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.536100    1.312500    5.913600     1XA   0  0.00000  0.00000 UNCH H7     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.114700    2.060000    7.544800     1XA   0  0.00000  0.00000 UNCH H8     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.184300    0.408000    6.891000     1XA   0  0.00000  0.00000 UNCH H9     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -4.272200    1.672200    6.051000     1XA   0  0.00000  0.00000 UNCH H10    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.254300    1.117500    7.505600     1XA   0  0.00000  0.00000 UNCH H11    26
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.714300    0.780400    9.192300     1XA   0  0.00000  0.00000 UNCH H12    27
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.043400    3.548900    8.060100     1XA   0  0.00000  0.00000 UNCH H13    28
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.505400    3.216500    9.724800     1XA   0  0.00000  0.00000 UNCH H14    29
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.683100    2.954800    8.416000     1XA   0  0.00000  0.00000 UNCH H15    30
   29    [KOLCUJ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    13 1    16 1     0 0     0 0     0 0     0 0    3.352800    9.978700    3.323600     1XA   0 -0.16000 -0.16000 KOKS S1      1
  49    14 1    17 1     0 0     0 0     0 0     0 0    5.060000    7.151000    3.331600     1XA   0 -0.20200 -0.20200 KOKS S2      2
  49    14 1    18 1     0 0     0 0     0 0     0 0    2.664900    5.528500    3.564200     1XA   0 -0.20200 -0.20200 KOKS S3      3
  57    16 1     0 0     0 0     0 0     0 0     0 0    4.245700   11.912400    5.435000     1XA   0 -0.29000 -0.29000 KOKS CL1     4
  57    16 1     0 0     0 0     0 0     0 0     0 0    1.470000   12.006200    4.493700     1XA   0 -0.29000 -0.29000 KOKS CL2     5
  57    16 1     0 0     0 0     0 0     0 0     0 0    3.636700   12.859400    2.760700     1XA   0 -0.29000 -0.29000 KOKS CL3     6
  57    17 1     0 0     0 0     0 0     0 0     0 0    6.024500    5.116500    5.288700     1XA   0 -0.29000 -0.29000 KOKS CL4     7
  57    17 1     0 0     0 0     0 0     0 0     0 0    5.944900    7.924000    6.096700     1XA   0 -0.29000 -0.29000 KOKS CL5     8
  57    17 1     0 0     0 0     0 0     0 0     0 0    7.870200    7.020700    4.144000     1XA   0 -0.29000 -0.29000 KOKS CL6     9
  57    18 1     0 0     0 0     0 0     0 0     0 0    0.647100    4.799700    1.570200     1XA   0 -0.29000 -0.29000 KOKS CL7    10
  57    18 1     0 0     0 0     0 0     0 0     0 0    0.297100    7.288600    2.987700     1XA   0 -0.29000 -0.29000 KOKS CL8    11
  57    18 1     0 0     0 0     0 0     0 0     0 0    2.385300    7.021400    0.957500     1XA   0 -0.29000 -0.29000 KOKS CL9    12
  25     1 1    15 2     0 0     0 0     0 0     0 0    2.836100    9.188600    4.697900     1XA   0 -0.52000 -0.52000 KOKS N1     13
  25     2 1     3 1    15 1     0 0     0 0     0 0    3.529100    6.916900    4.028600     1XA   0 -0.10600 -0.10600 KOKS N2     14
   2    13 2    14 1    19 1     0 0     0 0     0 0    2.915200    7.895300    4.850300     1XA   0  0.41380  0.41380 KOKS C1     15
   3     1 1     4 1     5 1     6 1     0 0     0 0    3.165700   11.672100    4.028000     1XA   0  1.10000  1.10000 KOKS C2     16
   3     2 1     7 1     8 1     9 1     0 0     0 0    6.178700    6.807300    4.729000     1XA   0  1.10000  1.10000 KOKS C3     17
   3     3 1    10 1    11 1    12 1     0 0     0 0    1.529000    6.203400    2.290300     1XA   0  1.10000  1.10000 KOKS C4     18
   2    15 1    20 2    24 1     0 0     0 0     0 0    2.208300    7.423000    6.120600     1XA   0  0.08620  0.08620 KOKS C5     19
   2    19 2    21 1    25 1     0 0     0 0     0 0    1.086300    8.130900    6.580400     1XA   0 -0.15000 -0.15000 KOKS C6     20
   2    20 1    22 2    26 1     0 0     0 0     0 0    0.417900    7.727900    7.738100     1XA   0 -0.15000 -0.15000 KOKS C7     21
   2    21 2    23 1    27 1     0 0     0 0     0 0    0.866500    6.618600    8.450400     1XA   0 -0.15000 -0.15000 KOKS C8     22
   2    22 1    24 2    28 1     0 0     0 0     0 0    1.984000    5.913500    8.008100     1XA   0 -0.15000 -0.15000 KOKS C9     23
   2    19 1    23 2    29 1     0 0     0 0     0 0    2.654500    6.314200    6.849200     1XA   0 -0.15000 -0.15000 KOKS C10    24
  41    20 1     0 0     0 0     0 0     0 0     0 0    0.717000    8.998800    6.037700     1XA   0  0.15000  0.15000 KOKS H1     25
  41    21 1     0 0     0 0     0 0     0 0     0 0   -0.451300    8.282600    8.083200     1XA   0  0.15000  0.15000 KOKS H2     26
  41    22 1     0 0     0 0     0 0     0 0     0 0    0.347700    6.306300    9.353600     1XA   0  0.15000  0.15000 KOKS H3     27
  41    23 1     0 0     0 0     0 0     0 0     0 0    2.337500    5.051700    8.569600     1XA   0  0.15000  0.15000 KOKS H4     28
  41    24 1     0 0     0 0     0 0     0 0     0 0    3.525800    5.748300    6.543200     1XA   0  0.15000  0.15000 KOKS H5     29
   28    [MAPMIP03,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     9 1     8 1     3 1     0 0     0 0     0 0    5.230700    7.435900   -4.797600     1XA   0 -0.83820 -0.83820 MAPM N6      1
  31    11 1    10 1     7 2     0 0     0 0     0 0    1.359700    5.283300    1.071200     1XA   0 -0.09220 -0.09220 MAPM N7      2
   2     1 1    12 1     4 2     0 0     0 0     0 0    4.337600    7.491300   -3.737300     1XA   0 -0.05000 -0.05000 MAPM C1      3
   2     3 2    13 1     5 1     0 0     0 0     0 0    4.003300    6.530400   -2.864400     1XA   0 -0.15000 -0.15000 MAPM C2      4
   2     4 1    14 1     6 2     0 0     0 0     0 0    3.056000    6.739700   -1.790800     1XA   0 -0.15000 -0.15000 MAPM C3      5
   2     5 2    15 1     7 1     0 0     0 0     0 0    2.738200    5.776800   -0.914200     1XA   0 -0.13560 -0.13560 MAPM C4      6
   2     2 2     6 1    16 1     0 0     0 0     0 0    1.763000    6.094600    0.150000     1XA   0  0.32560  0.32560 MAPM C5      7
   3     1 1    19 1    18 1    17 1     0 0     0 0    5.324900    8.547400   -5.750600     1XA   0  0.36910  0.36910 MAPM C8      8
   3     1 1    22 1    21 1    20 1     0 0     0 0    5.821500    6.182800   -5.271800     1XA   0  0.36910  0.36910 MAPM C9      9
   3     2 1    25 1    24 1    23 1     0 0     0 0    0.368300    5.732100    2.089700     1XA   0  0.34610  0.34610 MAPM C10    10
   3     2 1    28 1    27 1    26 1     0 0     0 0    1.836100    3.877700    1.190800     1XA   0  0.34610  0.34610 MAPM C11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.886000    8.479000   -3.644900     1XA   0  0.15000  0.15000 MAPM H1     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.461800    5.549800   -2.954100     1XA   0  0.15000  0.15000 MAPM H2     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.613300    7.733300   -1.730100     1XA   0  0.15000  0.15000 MAPM H3     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.184600    4.790600   -0.979100     1XA   0  0.15000  0.15000 MAPM H4     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.348400    7.118100    0.150400     1XA   0  0.06000  0.06000 MAPM H5     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.319300    8.590100   -6.207600     1XA   0  0.00000  0.00000 MAPM H81    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.157400    9.510400   -5.255700     1XA   0  0.00000  0.00000 MAPM H82    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.578900    8.427900   -6.543000     1XA   0  0.00000  0.00000 MAPM H83    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.286900    5.634600   -4.445900     1XA   0  0.00000  0.00000 MAPM H91    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.053700    5.551000   -5.730400     1XA   0  0.00000  0.00000 MAPM H92    21
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.604700    6.361400   -6.016500     1XA   0  0.00000  0.00000 MAPM H93    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.512600    5.089800    2.010300     1XA   0  0.00000  0.00000 MAPM H101   23
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.086700    6.773400    1.910700     1XA   0  0.00000  0.00000 MAPM H102   24
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.829500    5.636000    3.076100     1XA   0  0.00000  0.00000 MAPM H103   25
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.918400    3.889600    1.344500     1XA   0  0.00000  0.00000 MAPM H111   26
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.569300    3.341700    0.276200     1XA   0  0.00000  0.00000 MAPM H112   27
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.349800    3.403800    2.048100     1XA   0  0.00000  0.00000 MAPM H113   28
   19    [MENBZS01,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1     6 1     0 0     0 0     0 0     0 0    9.279700    0.279500    8.564700     1XA   0 -0.09450 -0.09450 UNCH S1      1
  18     5 1     0 0     0 0     0 0     0 0     0 0    6.506800    2.745100    9.781800     1XA   0 -0.52000 -0.52000 UNCH O1      2
  15     5 2     0 0     0 0     0 0     0 0     0 0    8.109100    3.377200    8.405100     1XA   0 -0.52000 -0.52000 UNCH O2      3
  16     1 1    12 1     0 0     0 0     0 0     0 0   10.836500    0.429900    7.986800     1XA   0 -0.28700 -0.28700 UNCH O3      4
  31     2 1     3 2     7 1     0 0     0 0     0 0    7.693900    2.848600    9.445500     1XA   0  0.90700  0.90700 UNCH N1      5
   2     1 1     7 2    11 1     0 0     0 0     0 0    9.467600    1.240500   10.061400     1XA   0  0.10150  0.10150 UNCH C1      6
   2     5 1     6 2     8 1     0 0     0 0     0 0    8.683800    2.356300   10.378100     1XA   0  0.13300  0.13300 UNCH C2      7
   2     7 1     9 2    13 1     0 0     0 0     0 0    8.827700    3.053500   11.586900     1XA   0 -0.15000 -0.15000 UNCH C3      8
   2     8 2    10 1    14 1     0 0     0 0     0 0    9.786800    2.630000   12.503800     1XA   0 -0.15000 -0.15000 UNCH C4      9
   2     9 1    11 2    15 1     0 0     0 0     0 0   10.585600    1.524700   12.210600     1XA   0 -0.15000 -0.15000 UNCH C5     10
   2     6 1    10 2    16 1     0 0     0 0     0 0   10.425500    0.834900   11.002600     1XA   0 -0.15000 -0.15000 UNCH C6     11
   3     4 1    17 1    18 1    19 1     0 0     0 0   10.989600    1.432700    6.989000     1XA   0  0.28000  0.28000 UNCH C7     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.204000    3.915700   11.812800     1XA   0  0.15000  0.15000 UNCH H1     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.913800    3.158400   13.446200     1XA   0  0.15000  0.15000 UNCH H2     14
  41    10 1     0 0     0 0     0 0     0 0     0 0   11.335100    1.191700   12.926000     1XA   0  0.15000  0.15000 UNCH H3     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.057100   -0.030100   10.803600     1XA   0  0.15000  0.15000 UNCH H4     16
  41    12 1     0 0     0 0     0 0     0 0     0 0   12.030200    1.420300    6.652400     1XA   0  0.00000  0.00000 UNCH H5     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   10.347700    1.227700    6.125600     1XA   0  0.00000  0.00000 UNCH H6     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   10.774400    2.425600    7.397100     1XA   0  0.00000  0.00000 UNCH H7     19
   23    [METBZC10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     5 1    13 1     0 0     0 0     0 0    2.837000    4.733100    3.190100     1XA   0  0.24250  0.24250 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.300100    4.586400    1.769000     1XA   0 -0.50000 -0.50000 UNCH O1      2
  15    11 2     0 0     0 0     0 0     0 0     0 0    1.724200    5.434000    5.920800     1XA   0 -0.57000 -0.57000 UNCH O2      3
  16    11 1    12 1     0 0     0 0     0 0     0 0   -0.064200    6.831900    5.557600     1XA   0 -0.43000 -0.43000 UNCH O3      4
   2     1 1     6 1    10 2     0 0     0 0     0 0    1.038100    4.499800    3.143200     1XA   0  0.06400  0.06400 UNCH C1      5
   2     5 1     7 2    11 1     0 0     0 0     0 0    0.188900    5.024500    4.131800     1XA   0  0.08620  0.08620 UNCH C2      6
   2     6 2     8 1    14 1     0 0     0 0     0 0   -1.201500    4.836500    4.032600     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 1     9 2    15 1     0 0     0 0     0 0   -1.745900    4.140000    2.953600     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 2    10 1    16 1     0 0     0 0     0 0   -0.909200    3.628300    1.966500     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     5 2     9 1    17 1     0 0     0 0     0 0    0.472100    3.809400    2.058700     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2     3 2     4 1     6 1     0 0     0 0     0 0    0.723700    5.757300    5.304000     1XA   0  0.63380  0.63380 UNCH C7     11
   3     4 1    18 1    19 1    20 1     0 0     0 0    0.379700    7.629800    6.656200     1XA   0  0.28000  0.28000 UNCH C8     12
   3     1 1    21 1    22 1    23 1     0 0     0 0    3.239300    3.184900    4.042500     1XA   0  0.19350  0.19350 UNCH C9     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.868000    5.229900    4.797700     1XA   0  0.15000  0.15000 UNCH H3     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.822200    4.000900    2.881000     1XA   0  0.15000  0.15000 UNCH H4     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.329200    3.092600    1.118000     1XA   0  0.15000  0.15000 UNCH H5     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.110200    3.414600    1.268900     1XA   0  0.15000  0.15000 UNCH H6     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.314900    8.466700    6.769600     1XA   0  0.00000  0.00000 UNCH H81    18
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.372300    7.045100    7.581400     1XA   0  0.00000  0.00000 UNCH H82    19
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.378300    8.032100    6.459000     1XA   0  0.00000  0.00000 UNCH H83    20
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.785100    3.170900    5.035200     1XA   0  0.00000  0.00000 UNCH H91    21
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.883200    2.333100    3.457700     1XA   0  0.00000  0.00000 UNCH H92    22
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.325400    3.121200    4.144100     1XA   0  0.00000  0.00000 UNCH H93    23
   18    [NAESCB01,18,18,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    2.682100   12.161300   -0.221900     1XA   0 -0.75000 -0.75000 NAES S1      1
  51     3 1     0 0     0 0     0 0     0 0     0 0    0.700500   10.065100    0.311900     1XA   0 -0.75000 -0.75000 NAES S2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0    2.331700   10.491400   -0.019500     1XA   0  0.79600  0.79600 NAES C1      3
  25     3 1     6 1     5 1     0 0     0 0     0 0    3.308700    9.542800   -0.117800     1XA   0 -0.89620 -0.89620 NAES N1      4
   3     4 1    10 1     9 1     7 1     0 0     0 0    3.053700    8.121300    0.142500     1XA   0  0.30010  0.30010 NAES C2      5
   3     4 1    12 1    11 1     8 1     0 0     0 0    4.689200    9.871400   -0.491400     1XA   0  0.30010  0.30010 NAES C3      6
   3     5 1    15 1    14 1    13 1     0 0     0 0    3.170900    7.766400    1.618300     1XA   0  0.00000  0.00000 NAES C4      7
   3     6 1    18 1    17 1    16 1     0 0     0 0    4.892800    9.914800   -1.999500     1XA   0  0.00000  0.00000 NAES C5      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.094800    7.802900   -0.277500     1XA   0  0.00000  0.00000 NAES H1      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.798800    7.535400   -0.411500     1XA   0  0.00000  0.00000 NAES H2     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.026000   10.793900   -0.008800     1XA   0  0.00000  0.00000 NAES H3     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.346800    9.095300   -0.078600     1XA   0  0.00000  0.00000 NAES H4     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.007700    6.693900    1.762800     1XA   0  0.00000  0.00000 NAES H5     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.442400    8.306000    2.229800     1XA   0  0.00000  0.00000 NAES H6     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.167600    8.012400    1.999600     1XA   0  0.00000  0.00000 NAES H7     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.940500   10.128600   -2.233100     1XA   0  0.00000  0.00000 NAES H8     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.275700   10.681800   -2.475500     1XA   0  0.00000  0.00000 NAES H9     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.632900    8.953400   -2.455000     1XA   0  0.00000  0.00000 NAES H10    18
    7    [NHOXAL06,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     3 2     4 1     0 0     0 0     0 0   -1.445400    0.467600    8.971200     1XA   0  0.57300  0.57300 CHGB C1      1
   2     1 1     5 2     6 1     0 0     0 0     0 0   -0.669300    1.806100    8.991300     1XA   0  0.94700  0.94700 CHGB C2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.972100   -0.585300    9.380600     1XA   0 -0.57000 -0.57000 CHGB O1      3
  16     1 1     7 1     0 0     0 0     0 0     0 0   -2.699200    0.566600    8.458500     1XA   0 -0.65000 -0.65000 CHGB O2      4
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.269400    2.836600    8.537000     1XA   0 -0.90000 -0.90000 CHGB O3      5
  18     2 1     0 0     0 0     0 0     0 0     0 0    0.515300    1.776900    9.462100     1XA   0 -0.90000 -0.90000 CHGB O4      6
  42     4 1     0 0     0 0     0 0     0 0     0 0   -3.031800   -0.345900    8.521900     1XA   0  0.50000  0.50000 CHGB H1      7
   21    [PHOSLA10,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 2     4 1    16 1     0 0     0 0   -2.948400    0.875700    9.573900     1XA   0  1.35840  1.35840 UNCH P1      1
  16     1 1     7 1     0 0     0 0     0 0     0 0   -2.755700    2.096100    8.502100     1XA   0 -0.34790 -0.34790 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -4.180600    0.875700   10.427500     1XA   0 -0.70000 -0.70000 UNCH O2      3
  25     1 1     5 1    10 1     0 0     0 0     0 0   -1.580000    0.875700   10.552200     1XA   0  0.45360  0.45360 UNCH N1      4
  25     4 1     9 2     0 0     0 0     0 0     0 0   -0.319800    0.875700   10.016400     1XA   0 -0.70680 -0.70680 UNCH N2      5
  25     9 1    10 2     0 0     0 0     0 0     0 0   -0.219000    0.875700   12.294500     1XA   0 -0.56530 -0.56530 UNCH N3      6
   2     2 1     8 1    17 2     0 0     0 0     0 0   -2.512000    1.546300    7.228800     1XA   0 -0.06150 -0.06150 UNCH C1      7
   3     7 1    11 1    12 1    13 1     0 0     0 0   -2.294000    2.508200    6.118900     1XA   0  0.13820  0.13820 UNCH C2      8
   2     5 2     6 1    14 1     0 0     0 0     0 0    0.447100    0.875700   11.107300     1XA   0  0.36600  0.36600 UNCH C3      9
   2     4 1     6 2    15 1     0 0     0 0     0 0   -1.476600    0.875700   11.923100     1XA   0  0.03650  0.03650 UNCH C4     10
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.432200    3.146600    6.337400     1XA   0  0.00000  0.00000 UNCH H11    11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.107700    2.008700    5.164600     1XA   0  0.00000  0.00000 UNCH H12    12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.173300    3.148300    5.996600     1XA   0  0.00000  0.00000 UNCH H13    13
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.528000    0.875700   11.035100     1XA   0  0.15000  0.15000 UNCH H3     14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.347900    0.875700   12.564000     1XA   0  0.15000  0.15000 UNCH H4     15
  16     1 1    17 1     0 0     0 0     0 0     0 0   -2.755700   -0.344700    8.502100     1XA   0 -0.34790 -0.34790 UNCH O1B    16
   2     7 2    16 1    18 1     0 0     0 0     0 0   -2.512000    0.205100    7.228800     1XA   0 -0.06150 -0.06150 UNCH C1B    17
   3    17 1    19 1    20 1    21 1     0 0     0 0   -2.294000   -0.756800    6.118900     1XA   0  0.13820  0.13820 UNCH C2B    18
  41    18 1     0 0     0 0     0 0     0 0     0 0   -1.432300   -1.395300    6.337400     1XA   0  0.00000  0.00000 UNCH H11B   19
  41    18 1     0 0     0 0     0 0     0 0     0 0   -2.107700   -0.257300    5.164600     1XA   0  0.00000  0.00000 UNCH H12B   20
  41    18 1     0 0     0 0     0 0     0 0     0 0   -3.173400   -1.396900    5.996700     1XA   0  0.00000  0.00000 UNCH H13B   21
   34    [PHOSLB10,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     5 1     4 2     3 1     2 1     0 0     0 0    9.727800    4.636800   15.001700     1XA   0  1.56040  1.56040 PHOS P1      1
  16     1 1     8 1     0 0     0 0     0 0     0 0    8.914700    4.266700   13.614100     1XA   0 -0.34790 -0.34790 PHOS O1      2
  16     1 1     9 1     0 0     0 0     0 0     0 0   10.203400    6.123500   14.467100     1XA   0 -0.34790 -0.34790 PHOS O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    8.809100    4.741900   16.187799     1XA   0 -0.70000 -0.70000 PHOS O3      4
  25     1 1    12 2     0 0     0 0     0 0     0 0   11.027300    3.722300   15.076800     1XA   0 -0.76800 -0.76800 PHOS N1      5
  25    14 1    13 1    12 1     0 0     0 0     0 0   10.097900    1.699100   15.946200     1XA   0 -0.78820 -0.78820 PHOS N2      6
  25    16 1    15 1    12 1     0 0     0 0     0 0   12.356500    1.876100   15.529500     1XA   0 -0.78820 -0.78820 PHOS N3      7
   2     2 1    10 1     9 2     0 0     0 0     0 0    9.021600    5.318300   12.691700     1XA   0 -0.06150 -0.06150 PHOS C1      8
   2     3 1     8 2    11 1     0 0     0 0     0 0    9.734300    6.345600   13.163600     1XA   0 -0.06150 -0.06150 PHOS C2      9
   3     8 1    19 1    18 1    17 1     0 0     0 0    8.348400    5.131200   11.382900     1XA   0  0.13820  0.13820 PHOS C3     10
   3     9 1    22 1    21 1    20 1     0 0     0 0   10.090800    7.642700   12.537600     1XA   0  0.13820  0.13820 PHOS C4     11
   2     5 2     6 1     7 1     0 0     0 0     0 0   11.118300    2.504200   15.489600     1XA   0  0.55000  0.55000 PHOS C5     12
   3     6 1    34 1    24 1    23 1     0 0     0 0    8.912600    1.472700   15.128800     1XA   0  0.36910  0.36910 PHOS C6     13
   3     6 1    27 1    26 1    25 1     0 0     0 0    9.825600    1.721900   17.384300     1XA   0  0.36910  0.36910 PHOS C7     14
   3     7 1    30 1    29 1    28 1     0 0     0 0   13.524800    2.584500   15.011800     1XA   0  0.36910  0.36910 PHOS C8     15
   3     7 1    33 1    32 1    31 1     0 0     0 0   12.472200    0.420900   15.514900     1XA   0  0.36910  0.36910 PHOS C9     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    8.753900    4.252000   10.872400     1XA   0  0.00000  0.00000 PHOS H31    17
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.274600    4.978000   11.529300     1XA   0  0.00000  0.00000 PHOS H32    18
  41    10 1     0 0     0 0     0 0     0 0     0 0    8.477000    5.991900   10.721300     1XA   0  0.00000  0.00000 PHOS H33    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.689100    7.741000   11.525600     1XA   0  0.00000  0.00000 PHOS H41    20
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.699000    8.471000   13.136100     1XA   0  0.00000  0.00000 PHOS H42    21
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.178800    7.746600   12.478200     1XA   0  0.00000  0.00000 PHOS H43    22
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.481000    0.493500   15.361900     1XA   0  0.00000  0.00000 PHOS H62    23
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.145800    2.231300   15.309500     1XA   0  0.00000  0.00000 PHOS H63    24
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.239500    2.602700   17.661301     1XA   0  0.00000  0.00000 PHOS H71    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.267600    0.827200   17.680099     1XA   0  0.00000  0.00000 PHOS H72    26
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.757300    1.732700   17.960300     1XA   0  0.00000  0.00000 PHOS H73    27
  41    15 1     0 0     0 0     0 0     0 0     0 0   13.494500    2.623200   13.917900     1XA   0  0.00000  0.00000 PHOS H81    28
  41    15 1     0 0     0 0     0 0     0 0     0 0   14.454900    2.091000   15.313900     1XA   0  0.00000  0.00000 PHOS H82    29
  41    15 1     0 0     0 0     0 0     0 0     0 0   13.573500    3.606700   15.402600     1XA   0  0.00000  0.00000 PHOS H83    30
  41    16 1     0 0     0 0     0 0     0 0     0 0   11.939200   -0.032600   16.356701     1XA   0  0.00000  0.00000 PHOS H91    31
  41    16 1     0 0     0 0     0 0     0 0     0 0   13.515900    0.099300   15.601400     1XA   0  0.00000  0.00000 PHOS H92    32
  41    16 1     0 0     0 0     0 0     0 0     0 0   12.071500    0.016100   14.579500     1XA   0  0.00000  0.00000 PHOS H93    33
  41    13 1     0 0     0 0     0 0     0 0     0 0    9.168000    1.470200   14.063900     1XA   0  0.00000  0.00000 PHOS H2     34
   26    [PIMTAZ01,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1     8 1     0 0     0 0     0 0     0 0    5.932800    2.905700    5.758900     1XA   0 -0.37100 -0.37100 UNCH S1      1
  25     5 1     6 1     8 1     0 0     0 0     0 0    6.066400    0.988800    7.497000     1XA   0 -0.78820 -0.78820 UNCH N1      2
  25     7 1     8 2     0 0     0 0     0 0     0 0    6.725000    3.030000    8.348100     1XA   0 -0.69600 -0.69600 UNCH N2      3
   3     1 1     5 1    15 1    16 1     0 0     0 0    5.338700    1.245900    5.251800     1XA   0  0.23000  0.23000 UNCH C1      4
   3     2 1     4 1    17 1    18 1     0 0     0 0    5.072000    0.495400    6.565500     1XA   0  0.36910  0.36910 UNCH C2      5
   3     2 1     7 1    19 1    20 1     0 0     0 0    5.975100    0.769700    8.923400     1XA   0  0.36910  0.36910 UNCH C3      6
   3     3 1     6 1     9 1    21 1     0 0     0 0    6.775500    1.999200    9.452400     1XA   0  0.38950  0.38950 UNCH C4      7
   2     1 1     2 1     3 2     0 0     0 0     0 0    6.325900    2.319600    7.339900     1XA   0  0.64100  0.64100 UNCH C5      8
   2     7 1    10 2    14 1     0 0     0 0     0 0    6.241400    2.484700   10.782000     1XA   0 -0.14350 -0.14350 UNCH C6      9
   2     9 2    11 1    22 1     0 0     0 0     0 0    6.572800    1.792700   11.958300     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2    10 1    12 2    23 1     0 0     0 0     0 0    6.068300    2.204600   13.193300     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 2    13 1    24 1     0 0     0 0     0 0    5.225600    3.311300   13.268600     1XA   0 -0.15000 -0.15000 UNCH C9     12
   2    12 1    14 2    25 1     0 0     0 0     0 0    4.888600    4.007600   12.110000     1XA   0 -0.15000 -0.15000 UNCH C10    13
   2     9 1    13 2    26 1     0 0     0 0     0 0    5.392100    3.596500   10.874300     1XA   0 -0.15000 -0.15000 UNCH C11    14
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.444200    1.313500    4.627400     1XA   0  0.00000  0.00000 UNCH H1     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.137400    0.757200    4.684700     1XA   0  0.00000  0.00000 UNCH H2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.155900   -0.586900    6.426500     1XA   0  0.00000  0.00000 UNCH H3     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.060200    0.717300    6.927300     1XA   0  0.00000  0.00000 UNCH H4     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.930700    0.788500    9.257800     1XA   0  0.00000  0.00000 UNCH H5     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.433800   -0.176400    9.226500     1XA   0  0.00000  0.00000 UNCH H6     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.834600    1.731700    9.573900     1XA   0  0.00000  0.00000 UNCH H7     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.234600    0.930100   11.921200     1XA   0  0.15000  0.15000 UNCH H8     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.336800    1.665100   14.097800     1XA   0  0.15000  0.15000 UNCH H9     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.836300    3.635700   14.229800     1XA   0  0.15000  0.15000 UNCH H10    24
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.237400    4.876000   12.165800     1XA   0  0.15000  0.15000 UNCH H11    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.123700    4.156900    9.980500     1XA   0  0.15000  0.15000 UNCH H12    26
   16    [QUICNA01,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    12 1     6 1     2 2     0 0     0 0     0 0   -1.800500    1.512400    0.873400     1XA   0  0.18200  0.18200 QUIC C2      1
   2     1 2     7 1     3 1     0 0     0 0     0 0   -2.594800    1.622100    2.006500     1XA   0 -0.17900 -0.17900 QUIC C3      2
   2     2 1     8 1     4 2     0 0     0 0     0 0   -1.965400    1.697800    3.264300     1XA   0 -0.15000 -0.15000 QUIC C4      3
   2     3 2     9 1     5 1     0 0     0 0     0 0   -0.578300    1.696900    3.369000     1XA   0 -0.15000 -0.15000 QUIC C5      4
   2     4 1    12 2    10 1     0 0     0 0     0 0    0.165600    1.631300    2.203700     1XA   0  0.21100  0.21100 QUIC C6      5
   2     1 1    14 1    13 2     0 0     0 0     0 0   -2.145300    1.325600   -0.568400     1XA   0  0.97900  0.97900 QUIC C7      6
   2     2 1    16 1    15 2     0 0     0 0     0 0   -4.072200    1.746600    1.942000     1XA   0  0.97900  0.97900 QUIC C8      7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.591200    1.775100    4.154100     1XA   0  0.15000  0.15000 QUIC H1      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.100400    1.762900    4.339900     1XA   0  0.15000  0.15000 QUIC H2      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.246300    1.640800    2.175100     1XA   0  0.15000  0.15000 QUIC H3     10
  44    12 1     0 0     0 0     0 0     0 0     0 0    0.008900    1.496300    0.109500     1XA   0  0.45700  0.45700 QUIC H4     11
  31     1 1     5 2    11 1     0 0     0 0     0 0   -0.458500    1.546400    1.034500     1XA   0 -0.17900 -0.17900 QUIC N1     12
  15     6 2     0 0     0 0     0 0     0 0     0 0   -1.074900    1.436900   -1.273300     1XA   0 -0.90000 -0.90000 QUIC O1     13
  18     6 1     0 0     0 0     0 0     0 0     0 0   -3.285800    0.987300   -0.968200     1XA   0 -0.90000 -0.90000 QUIC O2     14
  15     7 2     0 0     0 0     0 0     0 0     0 0   -4.505100    2.850400    1.499500     1XA   0 -0.90000 -0.90000 QUIC O3     15
  18     7 1     0 0     0 0     0 0     0 0     0 0   -4.725200    0.813100    2.497400     1XA   0 -0.90000 -0.90000 QUIC O4     16
   30    [SABNOY,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     6 1    19 1     0 0     0 0     0 0   15.015100    0.467000   -0.279100     1XA   0 -0.53900 -0.53900 UNCH N1      1
   2     1 1     3 1    17 2     0 0     0 0     0 0   15.667900    0.113000   -1.424500     1XA   0  0.69000  0.69000 UNCH C1      2
  25     2 1     4 1    20 1     0 0     0 0     0 0   14.903900    0.098100   -2.552100     1XA   0 -0.49000 -0.49000 UNCH N2      3
   2     3 1     5 1    16 2     0 0     0 0     0 0   13.574900    0.404600   -2.602600     1XA   0  0.61560  0.61560 UNCH C2      4
   2     4 1     6 2     7 1     0 0     0 0     0 0   12.896000    0.790400   -1.310700     1XA   0  0.11440  0.11440 UNCH C3      5
   2     1 1     5 2    21 1     0 0     0 0     0 0   13.686000    0.791600   -0.226100     1XA   0 -0.04100 -0.04100 UNCH C4      6
  25     5 1     8 1    22 1     0 0     0 0     0 0   11.551300    1.088700   -1.429700     1XA   0 -0.55000 -0.55000 UNCH N3      7
   2     7 1     9 2    18 1     0 0     0 0     0 0   10.577300    1.473300   -0.547200     1XA   0  0.65000  0.65000 UNCH C5      8
  25     8 2    10 1     0 0     0 0     0 0     0 0    9.333500    1.728600   -0.775700     1XA   0 -0.66100 -0.66100 UNCH N4      9
   2     9 1    11 1    13 2     0 0     0 0     0 0    8.854600    1.621500   -2.045300     1XA   0  0.93100  0.93100 UNCH C6     10
  16    10 1    12 1     0 0     0 0     0 0     0 0    7.532000    1.934100   -2.051900     1XA   0 -0.43000 -0.43000 UNCH O1     11
   3    11 1    23 1    24 1    25 1     0 0     0 0    6.920700    1.855500   -3.337900     1XA   0  0.28000  0.28000 UNCH C7     12
  15    10 2     0 0     0 0     0 0     0 0     0 0    9.493500    1.297200   -3.038300     1XA   0 -0.57000 -0.57000 UNCH O2     13
   3    15 1    18 1    26 1    27 1     0 0     0 0   10.102900    1.984900    1.747600     1XA   0  0.28000  0.28000 UNCH C8     14
   3    14 1    28 1    29 1    30 1     0 0     0 0   10.845300    2.038500    3.068700     1XA   0  0.00000  0.00000 UNCH C9     15
  15     4 2     0 0     0 0     0 0     0 0     0 0   12.939100    0.372500   -3.654700     1XA   0 -0.57000 -0.57000 UNCH O3     16
  15     2 2     0 0     0 0     0 0     0 0     0 0   16.860100   -0.171400   -1.433100     1XA   0 -0.57000 -0.57000 UNCH O4     17
  16     8 1    14 1     0 0     0 0     0 0     0 0   11.038400    1.586000    0.730200     1XA   0 -0.43000 -0.43000 UNCH O5     18
  43     1 1     0 0     0 0     0 0     0 0     0 0   15.578900    0.479800    0.563700     1XA   0  0.37000  0.37000 UNCH H1     19
  43     3 1     0 0     0 0     0 0     0 0     0 0   15.356900   -0.159300   -3.414300     1XA   0  0.37000  0.37000 UNCH H2     20
  41     6 1     0 0     0 0     0 0     0 0     0 0   13.321700    1.049700    0.761200     1XA   0  0.15000  0.15000 UNCH H3     21
  43     7 1     0 0     0 0     0 0     0 0     0 0   11.229200    0.996100   -2.401600     1XA   0  0.40000  0.40000 UNCH H4     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.866300    2.124500   -3.229200     1XA   0  0.00000  0.00000 UNCH H5     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    7.387900    2.563400   -4.029800     1XA   0  0.00000  0.00000 UNCH H6     24
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.977800    0.834800   -3.729200     1XA   0  0.00000  0.00000 UNCH H7     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.290600    1.252500    1.810200     1XA   0  0.00000  0.00000 UNCH H8     26
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.699400    2.975400    1.510600     1XA   0  0.00000  0.00000 UNCH H9     27
  41    15 1     0 0     0 0     0 0     0 0     0 0   11.276800    1.060900    3.308100     1XA   0  0.00000  0.00000 UNCH H10    28
  41    15 1     0 0     0 0     0 0     0 0     0 0   11.677200    2.748600    3.014600     1XA   0  0.00000  0.00000 UNCH H11    29
  41    15 1     0 0     0 0     0 0     0 0     0 0   10.176700    2.338300    3.880400     1XA   0  0.00000  0.00000 UNCH H12    30
   35    [SACXAV,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     9 1    11 1     0 0     0 0     0 0     0 0   10.152300    1.919600    4.986800     1XA   0 -0.33150 -0.33150 UNCH S1      1
  25     6 2     9 1     0 0     0 0     0 0     0 0    9.616000   -0.036400    3.166500     1XA   0 -0.62000 -0.62000 UNCH N1      2
  25     6 1     7 2     0 0     0 0     0 0     0 0    8.984900   -2.321600    3.676100     1XA   0 -0.56700 -0.56700 UNCH N2      3
  25     8 1    10 2     0 0     0 0     0 0     0 0    9.447400   -0.714000    6.832000     1XA   0 -0.56530 -0.56530 UNCH N3      4
  25     7 1    10 1    20 1     0 0     0 0     0 0    8.883700   -2.719000    6.058100     1XA   0  0.03320  0.03320 UNCH N4      5
   2     2 2     3 1    18 1     0 0     0 0     0 0    9.262400   -1.297800    2.845700     1XA   0  0.47000  0.47000 UNCH C1      6
   2     3 2     5 1     8 1     0 0     0 0     0 0    9.096300   -1.941600    4.957000     1XA   0  0.10540  0.10540 UNCH C2      7
   2     4 1     7 1     9 2     0 0     0 0     0 0    9.445500   -0.693800    5.449100     1XA   0  0.22720  0.22720 UNCH C3      8
   2     1 1     2 1     8 2     0 0     0 0     0 0    9.715100    0.282500    4.483700     1XA   0  0.41150  0.41150 UNCH C4      9
   2     4 2     5 1    19 1     0 0     0 0     0 0    9.105400   -1.941400    7.160400     1XA   0  0.03650  0.03650 UNCH C5     10
   3     1 1    12 1    21 1    22 1     0 0     0 0   11.124000    2.477800    3.548500     1XA   0  0.23000  0.23000 UNCH C6     11
   3    11 1    13 1    23 1    24 1     0 0     0 0   12.497200    1.808400    3.497600     1XA   0  0.00000  0.00000 UNCH C7     12
   3    12 1    14 1    25 1    26 1     0 0     0 0   13.311900    2.324300    2.308100     1XA   0  0.00000  0.00000 UNCH C8     13
   3    13 1    15 1    27 1    28 1     0 0     0 0   14.688900    1.661100    2.247200     1XA   0  0.00000  0.00000 UNCH C9     14
   3    14 1    16 1    29 1    30 1     0 0     0 0   15.502200    2.175900    1.058600     1XA   0  0.00000  0.00000 UNCH C10    15
   3    15 1    17 1    31 1    32 1     0 0     0 0   16.878099    1.513000    0.997600     1XA   0  0.00000  0.00000 UNCH C11    16
   3    16 1    33 1    34 1    35 1     0 0     0 0   17.689899    2.022000   -0.182800     1XA   0  0.00000  0.00000 UNCH C12    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    9.192900   -1.514800    1.783300     1XA   0  0.15000  0.15000 UNCH H1     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    9.002900   -2.321200    8.168800     1XA   0  0.15000  0.15000 UNCH H2     19
  43     5 1     0 0     0 0     0 0     0 0     0 0    8.611400   -3.690200    6.043000     1XA   0  0.27000  0.27000 UNCH H3     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   10.563600    2.314700    2.622100     1XA   0  0.00000  0.00000 UNCH H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.252300    3.560900    3.653000     1XA   0  0.00000  0.00000 UNCH H5     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   12.393200    0.720400    3.411900     1XA   0  0.00000  0.00000 UNCH H6     23
  41    12 1     0 0     0 0     0 0     0 0     0 0   13.047000    2.011200    4.425300     1XA   0  0.00000  0.00000 UNCH H7     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   13.431000    3.411700    2.388100     1XA   0  0.00000  0.00000 UNCH H8     25
  41    13 1     0 0     0 0     0 0     0 0     0 0   12.767200    2.125700    1.377000     1XA   0  0.00000  0.00000 UNCH H9     26
  41    14 1     0 0     0 0     0 0     0 0     0 0   15.233500    1.859200    3.178400     1XA   0  0.00000  0.00000 UNCH H10    27
  41    14 1     0 0     0 0     0 0     0 0     0 0   14.569700    0.573700    2.167300     1XA   0  0.00000  0.00000 UNCH H11    28
  41    15 1     0 0     0 0     0 0     0 0     0 0   14.957500    1.978200    0.127300     1XA   0  0.00000  0.00000 UNCH H12    29
  41    15 1     0 0     0 0     0 0     0 0     0 0   15.621600    3.263300    1.138300     1XA   0  0.00000  0.00000 UNCH H13    30
  41    16 1     0 0     0 0     0 0     0 0     0 0   16.764400    0.425900    0.913700     1XA   0  0.00000  0.00000 UNCH H14    31
  41    16 1     0 0     0 0     0 0     0 0     0 0   17.428499    1.711200    1.924600     1XA   0  0.00000  0.00000 UNCH H15    32
  41    17 1     0 0     0 0     0 0     0 0     0 0   18.669701    1.534900   -0.207200     1XA   0  0.00000  0.00000 UNCH H16    33
  41    17 1     0 0     0 0     0 0     0 0     0 0   17.849400    3.102700   -0.112400     1XA   0  0.00000  0.00000 UNCH H17    34
  41    17 1     0 0     0 0     0 0     0 0     0 0   17.181601    1.810400   -1.129000     1XA   0  0.00000  0.00000 UNCH H18    35
   23    [SADXAW,23,23,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   -0.811600    3.981000    3.100800     1XA   0 -0.57000 -0.57000 UNCH O1      1
  15    13 2     0 0     0 0     0 0     0 0     0 0    3.170000   -0.709700    0.025800     1XA   0 -0.57000 -0.57000 UNCH O2      2
  15    10 2     0 0     0 0     0 0     0 0     0 0    5.126400    2.470700    2.609400     1XA   0 -0.57000 -0.57000 UNCH O3      3
  25     8 1    10 1    14 1     0 0     0 0     0 0    2.845200    2.490900    2.317600     1XA   0 -0.22900 -0.22900 UNCH N1      4
  25     8 2    13 1     0 0     0 0     0 0     0 0    1.863100    0.870500    0.944800     1XA   0 -0.66100 -0.66100 UNCH N2      5
  25    10 1    12 1    13 1     0 0     0 0     0 0    4.202600    0.968800    1.161100     1XA   0 -0.42010 -0.42010 UNCH N3      6
  25     8 1    11 1    15 1     0 0     0 0     0 0    0.504000    2.414500    1.993800     1XA   0 -0.42010 -0.42010 UNCH N4      7
   2     4 1     5 2     7 1     0 0     0 0     0 0    1.763900    1.887900    1.723900     1XA   0  0.57000  0.57000 UNCH C1      8
   2    11 1    14 2    17 1     0 0     0 0     0 0    1.483800    4.078100    3.451900     1XA   0 -0.13560 -0.13560 UNCH C2      9
   2     3 2     4 1     6 1     0 0     0 0     0 0    4.121600    2.008200    2.060200     1XA   0  0.69000  0.69000 UNCH C3     10
   2     1 2     7 1     9 1     0 0     0 0     0 0    0.282600    3.493000    2.836100     1XA   0  0.61560  0.61560 UNCH C4     11
   3     6 1    18 1    19 1    20 1     0 0     0 0    5.502700    0.401600    0.860300     1XA   0  0.30010  0.30010 UNCH C5     12
   2     2 2     5 1     6 1     0 0     0 0     0 0    3.083100    0.328300    0.676400     1XA   0  0.84100  0.84100 UNCH C6     13
   2     4 1     9 2    16 1     0 0     0 0     0 0    2.680500    3.564700    3.171800     1XA   0 -0.04100 -0.04100 UNCH C7     14
   3     7 1    21 1    22 1    23 1     0 0     0 0   -0.655700    1.794600    1.369100     1XA   0  0.30010  0.30010 UNCH C8     15
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.578800    3.988300    3.615800     1XA   0  0.15000  0.15000 UNCH H1     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.343600    4.919500    4.118200     1XA   0  0.15000  0.15000 UNCH H2     17
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.515900   -0.027900   -0.146000     1XA   0  0.00000  0.00000 UNCH H3     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.288700    1.159300    0.928700     1XA   0  0.00000  0.00000 UNCH H4     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.709000   -0.391000    1.586600     1XA   0  0.00000  0.00000 UNCH H5     20
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.715500    0.749400    1.690000     1XA   0  0.00000  0.00000 UNCH H6     21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.532100    1.819400    0.281400     1XA   0  0.00000  0.00000 UNCH H7     22
  41    15 1     0 0     0 0     0 0     0 0     0 0   -1.590400    2.297800    1.629100     1XA   0  0.00000  0.00000 UNCH H8     23
   14    [SAFFOU,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     4 1     0 0     0 0     0 0     0 0    1.985700    0.517000    6.292000     1XA   0 -0.08000 -0.08000 SAFF S1      1
  25     5 2     3 1     0 0     0 0     0 0     0 0    3.758700    1.986100    5.119300     1XA   0 -0.56530 -0.56530 SAFF N1      2
   2     2 1     6 1     4 2     0 0     0 0     0 0    2.515800    2.539000    4.848000     1XA   0  0.22720  0.22720 SAFF C1      3
   2     1 1     3 2    11 1     0 0     0 0     0 0    1.438700    1.876200    5.401700     1XA   0 -0.11000 -0.11000 SAFF C2      4
   2     1 1     2 2    12 1     0 0     0 0     0 0    3.599800    0.918700    5.870900     1XA   0  0.22810  0.22810 SAFF C3      5
   2     3 1     8 2     7 1     0 0     0 0     0 0    2.440000    3.749000    4.018800     1XA   0  0.22720  0.22720 SAFF C1B     6
  25     6 1     9 2     0 0     0 0     0 0     0 0    1.197100    4.301900    3.747500     1XA   0 -0.56530 -0.56530 SAFF N1B     7
   2     6 2    13 1    10 1     0 0     0 0     0 0    3.517100    4.411800    3.465000     1XA   0 -0.11000 -0.11000 SAFF C2B     8
   2     7 2    14 1    10 1     0 0     0 0     0 0    1.356000    5.369300    2.995900     1XA   0  0.22810  0.22810 SAFF C3B     9
  49     8 1     9 1     0 0     0 0     0 0     0 0    2.970100    5.771000    2.574700     1XA   0 -0.08000 -0.08000 SAFF S1B    10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.389700    2.124400    5.323600     1XA   0  0.15000  0.15000 SAFF H1     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.435800    0.320700    6.209600     1XA   0  0.15000  0.15000 SAFF H2     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.566100    4.163500    3.543200     1XA   0  0.15000  0.15000 SAFF H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.520000    5.967300    2.657200     1XA   0  0.15000  0.15000 SAFF H4     14
   14    [SAFFUA,14,14,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    4.154800    4.204500    0.361900     1XA   0 -0.08000 -0.08000 UNCH S1      1
  49     8 1     9 1     0 0     0 0     0 0     0 0    2.826800    6.327600    3.964000     1XA   0 -0.08000 -0.08000 UNCH S2      2
  25     5 2     7 1     0 0     0 0     0 0     0 0    4.665400    4.069400    2.882900     1XA   0 -0.56530 -0.56530 UNCH N1      3
  25     8 2    10 1     0 0     0 0     0 0     0 0    2.316100    6.462700    1.443000     1XA   0 -0.56530 -0.56530 UNCH N2      4
   2     1 1     3 2     8 1     0 0     0 0     0 0    3.942700    4.727700    1.992900     1XA   0  0.37810  0.37810 UNCH C1      5
   2     1 1     7 2    11 1     0 0     0 0     0 0    5.282000    3.027500    0.888300     1XA   0 -0.11000 -0.11000 UNCH C2      6
   2     3 1     6 2    12 1     0 0     0 0     0 0    5.426500    3.103300    2.255100     1XA   0  0.07720  0.07720 UNCH C3      7
   2     2 1     4 2     5 1     0 0     0 0     0 0    3.038800    5.804400    2.332900     1XA   0  0.37810  0.37810 UNCH C4      8
   2     2 1    10 2    13 1     0 0     0 0     0 0    1.699600    7.504500    3.437600     1XA   0 -0.11000 -0.11000 UNCH C5      9
   2     4 1     9 2    14 1     0 0     0 0     0 0    1.555100    7.428800    2.070700     1XA   0  0.07720  0.07720 UNCH C6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.769100    2.358100    0.194300     1XA   0  0.15000  0.15000 UNCH H1     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.077800    2.473800    2.849500     1XA   0  0.15000  0.15000 UNCH H2     12
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.212400    8.174000    4.131500     1XA   0  0.15000  0.15000 UNCH H3     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.903700    8.058300    1.476300     1XA   0  0.15000  0.15000 UNCH H4     14
   10    [SAFKAL,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     4 2     3 1     2 1     0 0     0 0     0 0    3.216000    2.390900    2.523000     1XA   0  0.17840  0.17840 SAFK C1      1
   2     1 1     9 1     8 2     0 0     0 0     0 0    2.867500    1.373500    3.515800     1XA   0  0.72000  0.72000 SAFK C2      2
  31     1 1     7 2     6 1     0 0     0 0     0 0    2.781400    2.517800    1.176700     1XA   0  0.87500  0.87500 SAFK N1      3
 204     1 2     5 2     0 0     0 0     0 0     0 0    4.031900    3.325200    2.943200     1XA   0  0.35660  0.35660 SAFK N2      4
 201     4 2     0 0     0 0     0 0     0 0     0 0    4.747000    4.123200    3.337900     1XA   0 -0.37000 -0.37000 SAFK N3      5
  18     3 1     0 0     0 0     0 0     0 0     0 0    1.998500    1.646000    0.786400     1XA   0 -0.52000 -0.52000 SAFK O1      6
  15     3 2     0 0     0 0     0 0     0 0     0 0    3.209200    3.465500    0.508900     1XA   0 -0.52000 -0.52000 SAFK O2      7
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.975500    1.508100    4.323700     1XA   0 -0.57000 -0.57000 SAFK O3      8
  16     2 1    10 1     0 0     0 0     0 0     0 0    3.670100    0.313600    3.434800     1XA   0 -0.65000 -0.65000 SAFK O4      9
  42     9 1     0 0     0 0     0 0     0 0     0 0    3.355300   -0.312900    4.123000     1XA   0  0.50000  0.50000 SAFK H1     10
   36    [SAHSOJ,36,36,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    1.070900    9.313900   -0.222000     1XA   0 -0.39400 -0.39400 SAHS N1      1
   2     1 1     3 2    10 1     0 0     0 0     0 0    0.632200    7.992700   -0.201100     1XA   0 -0.14100 -0.14100 SAHS C1      2
   2     2 2     4 1    16 1     0 0     0 0     0 0   -0.376800    7.802300    0.664500     1XA   0 -0.03720 -0.03720 SAHS C2      3
   3     3 1     5 1    21 1    22 1     0 0     0 0   -0.791100    9.102600    1.290300     1XA   0  0.13820  0.13820 SAHS C3      4
   3     1 1     4 1     6 1    23 1     0 0     0 0    0.193900   10.096500    0.686100     1XA   0  0.22500  0.22500 SAHS C4      5
   3     5 1     7 1     8 1    24 1     0 0     0 0   -0.182200   10.967200   -0.542900     1XA   0  0.05300  0.05300 SAHS C5      6
   2     1 1     6 1    14 2     0 0     0 0     0 0    0.840100   10.110500   -1.311900     1XA   0  0.57700  0.57700 SAHS C6      7
   3     6 1     9 1    15 1    25 1     0 0     0 0    0.167100   12.439700   -0.435700     1XA   0  0.28000  0.28000 SAHS C7      8
   3     8 1    26 1    27 1    28 1     0 0     0 0   -0.122400   13.163900   -1.743200     1XA   0  0.00000  0.00000 SAHS C8      9
   2     2 1    17 1    18 2     0 0     0 0     0 0    1.245000    6.913800   -1.128200     1XA   0  1.05000  1.05000 SAHS C9     10
   3    12 1    16 1    29 1    30 1     0 0     0 0    0.085900    5.125600    1.196000     1XA   0  0.23000  0.23000 SAHS C10    11
   3    11 1    19 1    31 1    32 1     0 0     0 0   -0.408600    3.868700    1.919200     1XA   0  0.36910  0.36910 SAHS C11    12
   2    19 1    20 2    33 1     0 0     0 0     0 0   -1.363000    3.249300    4.134200     1XA   0  0.44000  0.44000 SAHS C12    13
  15     7 2     0 0     0 0     0 0     0 0     0 0    1.282000   10.133800   -2.438300     1XA   0 -0.57000 -0.57000 SAHS O1     14
  16     8 1    34 1     0 0     0 0     0 0     0 0   -0.637000   13.018800    0.596200     1XA   0 -0.68000 -0.68000 SAHS O2     15
  49     3 1    11 1     0 0     0 0     0 0     0 0   -1.250200    6.367200    1.048400     1XA   0 -0.33100 -0.33100 SAHS S1     16
  18    10 1     0 0     0 0     0 0     0 0     0 0    0.508400    6.538400   -2.083300     1XA   0 -0.90000 -0.90000 SAHS O3     17
  15    10 2     0 0     0 0     0 0     0 0     0 0    2.379400    6.488700   -0.759100     1XA   0 -0.90000 -0.90000 SAHS O4     18
  25    12 1    13 1    35 1     0 0     0 0     0 0   -0.874900    4.175700    3.267900     1XA   0 -0.81910 -0.81910 SAHS N2     19
  25    13 2    36 1     0 0     0 0     0 0     0 0   -1.177200    1.979500    4.130300     1XA   0 -0.85000 -0.85000 SAHS N3     20
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.826600    9.363600    1.048300     1XA   0  0.00000  0.00000 SAHS H1     21
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.678900    9.061200    2.379500     1XA   0  0.00000  0.00000 SAHS H2     22
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.790300   10.616100    1.448100     1XA   0  0.00000  0.00000 SAHS H3     23
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.207800   10.798500   -0.897700     1XA   0  0.00000  0.00000 SAHS H4     24
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.217500   12.578900   -0.155300     1XA   0  0.00000  0.00000 SAHS H5     25
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.089300   14.234000   -1.645000     1XA   0  0.00000  0.00000 SAHS H6     26
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.477400   12.766500   -2.567000     1XA   0  0.00000  0.00000 SAHS H7     27
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.180400   13.074800   -2.014500     1XA   0  0.00000  0.00000 SAHS H8     28
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.926500    5.560700    1.747200     1XA   0  0.00000  0.00000 SAHS H9     29
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.423200    4.830000    0.200200     1XA   0  0.00000  0.00000 SAHS H10    30
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.217200    3.396300    1.348400     1XA   0  0.00000  0.00000 SAHS H11    31
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.419000    3.152300    1.973900     1XA   0  0.00000  0.00000 SAHS H12    32
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.980300    3.700700    4.929800     1XA   0  0.06000  0.06000 SAHS H13    33
  42    15 1     0 0     0 0     0 0     0 0     0 0   -0.413300   13.964800    0.636800     1XA   0  0.40000  0.40000 SAHS H14    34
  43    19 1     0 0     0 0     0 0     0 0     0 0   -1.326600    5.088700    3.308500     1XA   0  0.40000  0.40000 SAHS H15    35
  43    20 1     0 0     0 0     0 0     0 0     0 0   -0.565600    1.736900    3.348300     1XA   0  0.40000  0.40000 SAHS H16    36
   27    [SAHSUP,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     7 1     6 2     2 1     0 0     0 0     0 0    7.549400    7.985700    3.854600     1XA   0 -0.17900 -0.17900 SAHS C1      1
   2     1 1    10 1     3 2     0 0     0 0     0 0    6.995500    9.059100    3.123900     1XA   0  0.10150  0.10150 SAHS C2      2
   2     2 2    16 1     4 1     0 0     0 0     0 0    6.691300    8.879700    1.761300     1XA   0 -0.15000 -0.15000 SAHS C3      3
   2     3 1    17 1     5 2     0 0     0 0     0 0    6.905200    7.655400    1.126800     1XA   0 -0.15000 -0.15000 SAHS C4      4
   2     4 2    18 1     6 1     0 0     0 0     0 0    7.430500    6.589600    1.844800     1XA   0 -0.15000 -0.15000 SAHS C5      5
   2     1 2     5 1    19 1     0 0     0 0     0 0    7.746700    6.754400    3.192900     1XA   0 -0.15000 -0.15000 SAHS C6      6
   2     1 1     9 1     8 2     0 0     0 0     0 0    7.897900    8.049200    5.317100     1XA   0  0.97900  0.97900 SAHS C7      7
  15     7 2     0 0     0 0     0 0     0 0     0 0    8.285600    9.157000    5.818500     1XA   0 -0.90000 -0.90000 SAHS O1      8
  18     7 1     0 0     0 0     0 0     0 0     0 0    7.639900    7.020800    6.023700     1XA   0 -0.90000 -0.90000 SAHS O2      9
  49     2 1    11 1     0 0     0 0     0 0     0 0    6.658400   10.698100    3.775800     1XA   0 -0.33150 -0.33150 SAHS S1     10
   3    10 1    21 1    20 1    12 1     0 0     0 0    4.985500   10.473300    4.480000     1XA   0  0.23000  0.23000 SAHS C8     11
   3    11 1    23 1    22 1    14 1     0 0     0 0    4.858100    9.467200    5.624200     1XA   0  0.48950  0.48950 SAHS C9     12
   2    24 1    15 1    14 2     0 0     0 0     0 0    6.103500    8.899200    7.691200     1XA   0  0.55880  0.55880 SAHS C10    13
  31    12 1    13 2    25 1     0 0     0 0     0 0    5.943800    9.604700    6.593200     1XA   0 -0.79390 -0.79390 SAHS N1     14
  25    13 1    27 1    26 1     0 0     0 0     0 0    5.241800    8.059700    8.218500     1XA   0 -0.75440 -0.75440 SAHS N2     15
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.291000    9.704100    1.174700     1XA   0  0.15000  0.15000 SAHS H1     16
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.668900    7.539300    0.072900     1XA   0  0.15000  0.15000 SAHS H2     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.603000    5.632000    1.361600     1XA   0  0.15000  0.15000 SAHS H3     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.158700    5.913200    3.751400     1XA   0  0.15000  0.15000 SAHS H4     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.288000   10.214500    3.676300     1XA   0  0.00000  0.00000 SAHS H5     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.687800   11.459400    4.853400     1XA   0  0.00000  0.00000 SAHS H6     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.869000    8.444000    5.233400     1XA   0  0.00000  0.00000 SAHS H7     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.902300    9.614200    6.138900     1XA   0  0.00000  0.00000 SAHS H8     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.067300    8.988800    8.181300     1XA   0  0.15000  0.15000 SAHS H9     24
  44    14 1     0 0     0 0     0 0     0 0     0 0    6.855000    9.988200    6.257600     1XA   0  0.45000  0.45000 SAHS H10    25
  43    15 1     0 0     0 0     0 0     0 0     0 0    5.536000    7.499600    9.008300     1XA   0  0.45000  0.45000 SAHS H11    26
  43    15 1     0 0     0 0     0 0     0 0     0 0    4.384600    7.827300    7.745700     1XA   0  0.45000  0.45000 SAHS H12    27
   35    [SAKGUG,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    22 1     0 0     0 0     0 0     0 0     0 0    4.905300   12.679500   -0.749600     1XA   0 -0.14000 -0.14000 UNCH CL1     1
  57    23 1     0 0     0 0     0 0     0 0     0 0    5.260800   15.468700   -2.384400     1XA   0 -0.14000 -0.14000 UNCH CL2     2
  15    21 2     0 0     0 0     0 0     0 0     0 0    6.081100   10.489200   -2.463900     1XA   0 -0.57000 -0.57000 UNCH O1      3
  15    24 2     0 0     0 0     0 0     0 0     0 0    6.630600   14.801700   -4.991500     1XA   0 -0.57000 -0.57000 UNCH O2      4
  24    27 3     0 0     0 0     0 0     0 0     0 0   10.277900   14.350600   -3.912900     1XA   0 -0.55710 -0.55710 UNCH N1      5
  24    26 3     0 0     0 0     0 0     0 0     0 0    9.844300   10.947900   -1.918500     1XA   0 -0.55710 -0.55710 UNCH N2      6
   3     8 1    19 1    20 1    25 1     0 0     0 0    7.912500   11.780400   -4.865200     1XA   0  0.06400  0.06400 UNCH C1      7
   2     7 1     9 2    13 1     0 0     0 0     0 0    6.732800   11.401400   -5.768300     1XA   0 -0.03200 -0.03200 UNCH C2      8
   2     8 2    10 1    28 1     0 0     0 0     0 0    5.358300   11.638800   -5.662100     1XA   0 -0.15000 -0.15000 UNCH C3      9
   2     9 1    11 2    29 1     0 0     0 0     0 0    4.478500   11.173500   -6.647100     1XA   0 -0.15000 -0.15000 UNCH C4     10
   2    10 2    12 1    30 1     0 0     0 0     0 0    4.954700   10.466800   -7.749300     1XA   0 -0.15000 -0.15000 UNCH C5     11
   2    11 1    13 2    31 1     0 0     0 0     0 0    6.317700   10.220400   -7.873300     1XA   0 -0.15000 -0.15000 UNCH C6     12
   2     8 1    12 2    14 1     0 0     0 0     0 0    7.204400   10.690600   -6.878500     1XA   0  0.00000  0.00000 UNCH C7     13
   2    13 1    15 2    19 1     0 0     0 0     0 0    8.588400   10.553100   -6.812100     1XA   0  0.00000  0.00000 UNCH C8     14
   2    14 2    16 1    32 1     0 0     0 0     0 0    9.463400    9.910600   -7.718000     1XA   0 -0.15000 -0.15000 UNCH C9     15
   2    15 1    17 2    33 1     0 0     0 0     0 0   10.829700    9.890400   -7.455500     1XA   0 -0.15000 -0.15000 UNCH C10    16
   2    16 2    18 1    34 1     0 0     0 0     0 0   11.321600   10.502500   -6.304200     1XA   0 -0.15000 -0.15000 UNCH C11    17
   2    17 1    19 2    35 1     0 0     0 0     0 0   10.454000   11.138000   -5.408700     1XA   0 -0.15000 -0.15000 UNCH C12    18
   2     7 1    14 1    18 2     0 0     0 0     0 0    9.076900   11.168400   -5.656100     1XA   0 -0.03200 -0.03200 UNCH C13    19
   3     7 1    21 1    25 1    26 1     0 0     0 0    7.843200   11.784600   -3.347000     1XA   0  0.10500  0.10500 UNCH C14    20
   2     3 2    20 1    22 1     0 0     0 0     0 0    6.551500   11.603100   -2.639900     1XA   0  0.55560  0.55560 UNCH C15    21
   2     1 1    21 1    23 2     0 0     0 0     0 0    5.902100   12.848400   -2.147800     1XA   0  0.15440  0.15440 UNCH C16    22
   2     2 1    22 2    24 1     0 0     0 0     0 0    6.048400   13.996900   -2.821000     1XA   0  0.15440  0.15440 UNCH C17    23
   2     4 2    23 1    25 1     0 0     0 0     0 0    6.861600   14.037400   -4.066700     1XA   0  0.55560  0.55560 UNCH C18    24
   3     7 1    20 1    24 1    27 1     0 0     0 0    8.010800   13.100200   -4.118100     1XA   0  0.10500  0.10500 UNCH C19    25
   1     6 3    20 1     0 0     0 0     0 0     0 0    8.951300   11.290200   -2.573000     1XA   0  0.45210  0.45210 UNCH C20    26
   1     5 3    25 1     0 0     0 0     0 0     0 0    9.270200   13.792600   -4.039700     1XA   0  0.45210  0.45210 UNCH C21    27
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.918800   12.179700   -4.834700     1XA   0  0.15000  0.15000 UNCH H1     28
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.411200   11.364500   -6.553200     1XA   0  0.15000  0.15000 UNCH H2     29
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.263800   10.109600   -8.508900     1XA   0  0.15000  0.15000 UNCH H3     30
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.687300    9.669400   -8.733100     1XA   0  0.15000  0.15000 UNCH H4     31
  41    15 1     0 0     0 0     0 0     0 0     0 0    9.082800    9.432900   -8.615900     1XA   0  0.15000  0.15000 UNCH H5     32
  41    16 1     0 0     0 0     0 0     0 0     0 0   11.511800    9.399400   -8.145000     1XA   0  0.15000  0.15000 UNCH H6     33
  41    17 1     0 0     0 0     0 0     0 0     0 0   12.390200   10.486900   -6.098500     1XA   0  0.15000  0.15000 UNCH H7     34
  41    18 1     0 0     0 0     0 0     0 0     0 0   10.896700   11.597100   -4.529100     1XA   0  0.15000  0.15000 UNCH H8     35
   29    [SALVEG,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     5 1    10 1     0 0     0 0     0 0    1.582900    1.574000   -0.131000     1XA   0  0.36850  0.36850 SALV S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.085100    2.752000    0.648900     1XA   0 -0.50000 -0.50000 SALV O1      2
  15     7 2     0 0     0 0     0 0     0 0     0 0    2.423500   -2.878900    0.226500     1XA   0 -0.57000 -0.57000 SALV O2      3
  15    11 2     0 0     0 0     0 0     0 0     0 0   -0.669000   -0.187500   -1.769900     1XA   0 -0.57000 -0.57000 SALV O3      4
  25     1 1     9 1    16 1     0 0     0 0     0 0    2.905800    0.889200    0.629200     1XA   0 -0.69200 -0.69200 SALV N1      5
  25     7 1    11 1    12 1     0 0     0 0     0 0    0.923100   -1.700500   -1.059300     1XA   0 -0.42010 -0.42010 SALV N2      6
   2     3 2     6 1     8 1     0 0     0 0     0 0    1.683800   -1.922300    0.052500     1XA   0  0.56900  0.56900 SALV C1      7
   3     7 1     9 1    10 1    17 1     0 0     0 0    1.382000   -0.855400    1.079700     1XA   0  0.06100  0.06100 SALV C2      8
   3     5 1     8 1    13 1    18 1     0 0     0 0    2.569100   -0.095500    1.663900     1XA   0  0.27000  0.27000 SALV C3      9
   3     1 1     8 1    11 1    19 1     0 0     0 0    0.538300    0.146000    0.299800     1XA   0  0.25450  0.25450 SALV C4     10
   2     4 2     6 1    10 1     0 0     0 0     0 0    0.162500   -0.572200   -0.961100     1XA   0  0.56900  0.56900 SALV C5     11
   3     6 1    20 1    21 1    22 1     0 0     0 0    0.873900   -2.608400   -2.181100     1XA   0  0.30010  0.30010 SALV C6     12
   3     9 1    14 1    15 1    23 1     0 0     0 0    3.781400   -0.927800    2.140400     1XA   0  0.00000  0.00000 SALV C7     13
   3    13 1    24 1    25 1    26 1     0 0     0 0    3.371200   -1.932700    3.223800     1XA   0  0.00000  0.00000 SALV C8     14
   3    13 1    27 1    28 1    29 1     0 0     0 0    4.902800   -0.039100    2.697900     1XA   0  0.00000  0.00000 SALV C9     15
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.552300    1.576700    1.018100     1XA   0  0.36000  0.36000 SALV H1     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.779900   -1.325700    1.866800     1XA   0  0.00000  0.00000 SALV H2     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.196700    0.467900    2.532900     1XA   0  0.00000  0.00000 SALV H3     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.347200    0.472200    0.851800     1XA   0  0.00000  0.00000 SALV H4     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.507900   -2.096900   -3.075200     1XA   0  0.00000  0.00000 SALV H5     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.192500   -3.426700   -1.929900     1XA   0  0.00000  0.00000 SALV H6     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.868200   -3.023900   -2.367800     1XA   0  0.00000  0.00000 SALV H7     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.205900   -1.482900    1.295500     1XA   0  0.00000  0.00000 SALV H8     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.235400   -2.518400    3.556000     1XA   0  0.00000  0.00000 SALV H9     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.620900   -2.640300    2.860600     1XA   0  0.00000  0.00000 SALV H10    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.955400   -1.421200    4.098800     1XA   0  0.00000  0.00000 SALV H11    26
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.723300   -0.649800    3.090400     1XA   0  0.00000  0.00000 SALV H12    27
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.537700    0.598000    3.510600     1XA   0  0.00000  0.00000 SALV H13    28
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.326300    0.605000    1.921000     1XA   0  0.00000  0.00000 SALV H14    29
   18    [SAMFUH,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   11.507100    2.984900    1.985800     1XA   0 -0.75000 -0.75000 SAMF S1      1
  51     4 1     0 0     0 0     0 0     0 0     0 0   11.856700    0.508000    3.630200     1XA   0 -0.75000 -0.75000 SAMF S2      2
  49     8 1     7 2     6 2     5 1     0 0     0 0   10.960700    3.667700    5.395400     1XA   0  0.84910  0.84910 SAMF S3      3
   2     1 2     2 1     5 1     0 0     0 0     0 0   11.773300    2.216400    3.489600     1XA   0  0.42700  0.42700 SAMF C1      4
 201     3 1     4 1     0 0     0 0     0 0     0 0   12.114800    2.928900    4.578000     1XA   0 -0.46710 -0.46710 SAMF N1      5
  15     3 2     0 0     0 0     0 0     0 0     0 0   10.513500    4.959900    4.866200     1XA   0 -0.65000 -0.65000 SAMF O1      6
  15     3 2     0 0     0 0     0 0     0 0     0 0   11.229500    3.731600    6.839100     1XA   0 -0.65000 -0.65000 SAMF O2      7
   2     3 1    13 1     9 2     0 0     0 0     0 0    9.430500    2.683800    5.368100     1XA   0 -0.00900 -0.00900 SAMF C2      8
   2     8 2    14 1    10 1     0 0     0 0     0 0    8.436200    2.978200    4.434100     1XA   0 -0.15000 -0.15000 SAMF C3      9
   2     9 1    15 1    11 2     0 0     0 0     0 0    7.247800    2.247900    4.444800     1XA   0 -0.15000 -0.15000 SAMF C4     10
   2    10 2    16 1    12 1     0 0     0 0     0 0    7.055100    1.239500    5.392900     1XA   0 -0.15000 -0.15000 SAMF C5     11
   2    11 1    17 1    13 2     0 0     0 0     0 0    8.051100    0.957900    6.331900     1XA   0 -0.15000 -0.15000 SAMF C6     12
   2     8 1    12 2    18 1     0 0     0 0     0 0    9.242000    1.684500    6.324900     1XA   0 -0.15000 -0.15000 SAMF C7     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.610900    3.752800    3.692100     1XA   0  0.15000  0.15000 SAMF H1     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.487500    2.458900    3.700700     1XA   0  0.15000  0.15000 SAMF H2     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.137000    0.662200    5.388100     1XA   0  0.15000  0.15000 SAMF H3     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    7.914000    0.164700    7.058500     1XA   0  0.15000  0.15000 SAMF H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0   10.034400    1.469100    7.035200     1XA   0  0.15000  0.15000 SAMF H5     18
   33    [SAMXUZ,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     8 1     6 1     4 1     2 2     0 0     0 0    5.731700    3.420100    0.716500     1XA   0  1.34820  1.34820 SAMX P1      1
  49     1 2     0 0     0 0     0 0     0 0     0 0    7.230900    4.231100    1.681800     1XA   0 -0.67730 -0.67730 SAMX S1      2
  49     7 2     0 0     0 0     0 0     0 0     0 0    4.588000   -0.575000    1.560800     1XA   0 -0.38000 -0.38000 SAMX S2      3
  25     1 1     9 1     7 1     0 0     0 0     0 0    5.030300    2.099200    1.566400     1XA   0 -0.61610 -0.61610 SAMX N1      4
  25    10 1     8 1     7 1     0 0     0 0     0 0    5.741100    1.055800   -0.319900     1XA   0 -0.46910 -0.46910 SAMX N2      5
  25     1 1    14 1    12 1     0 0     0 0     0 0    4.442700    4.371800    0.301300     1XA   0 -0.80790 -0.80790 SAMX N3      6
   2     3 2     4 1     5 1     0 0     0 0     0 0    5.133300    0.877700    0.924700     1XA   0  0.50000  0.50000 SAMX C1      7
   2     1 1     5 1    11 2     0 0     0 0     0 0    6.139900    2.345000   -0.631100     1XA   0 -0.03800 -0.03800 SAMX C2      8
   3     4 1    18 1    17 1    16 1     0 0     0 0    4.489800    2.275200    2.903800     1XA   0  0.30010  0.30010 SAMX C3      9
   3     5 1    21 1    20 1    19 1     0 0     0 0    5.995000   -0.036600   -1.264400     1XA   0  0.30010  0.30010 SAMX C4     10
   2     8 2    23 1    22 1     0 0     0 0     0 0    6.754700    2.734800   -1.757700     1XA   0 -0.30000 -0.30000 SAMX C5     11
   3     6 1    25 1    24 1    13 1     0 0     0 0    3.205000    3.842900   -0.264000     1XA   0  0.27000  0.27000 SAMX C6     12
   3    12 1    28 1    27 1    26 1     0 0     0 0    3.133000    4.002700   -1.777200     1XA   0  0.00000  0.00000 SAMX C7     13
   3     6 1    30 1    29 1    15 1     0 0     0 0    4.419000    5.817000    0.496400     1XA   0  0.27000  0.27000 SAMX C8     14
   3    14 1    33 1    32 1    31 1     0 0     0 0    3.911900    6.195100    1.881400     1XA   0  0.00000  0.00000 SAMX C9     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.411100    3.338900    3.137200     1XA   0  0.00000  0.00000 SAMX H1     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.153600    1.790800    3.625400     1XA   0  0.00000  0.00000 SAMX H2     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.493100    1.829500    2.963600     1XA   0  0.00000  0.00000 SAMX H3     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.611900   -0.998300   -0.921400     1XA   0  0.00000  0.00000 SAMX H4     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.075600   -0.136100   -1.410800     1XA   0  0.00000  0.00000 SAMX H5     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.508000    0.194300   -2.217600     1XA   0  0.00000  0.00000 SAMX H6     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.034600    3.776300   -1.891900     1XA   0  0.15000  0.15000 SAMX H7     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.005700    2.058000   -2.564900     1XA   0  0.15000  0.15000 SAMX H8     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.093200    2.780500   -0.026700     1XA   0  0.00000  0.00000 SAMX H9     24
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.335000    4.329100    0.193800     1XA   0  0.00000  0.00000 SAMX H10    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.187100    3.594800   -2.148600     1XA   0  0.00000  0.00000 SAMX H11    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.942500    3.465700   -2.278500     1XA   0  0.00000  0.00000 SAMX H12    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.180900    5.053100   -2.079600     1XA   0  0.00000  0.00000 SAMX H13    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.418000    6.238000    0.341800     1XA   0  0.00000  0.00000 SAMX H14    29
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.789400    6.310000   -0.253800     1XA   0  0.00000  0.00000 SAMX H15    30
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.901600    7.284600    1.990400     1XA   0  0.00000  0.00000 SAMX H16    31
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.548700    5.788700    2.672200     1XA   0  0.00000  0.00000 SAMX H17    32
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.891500    5.834100    2.046000     1XA   0  0.00000  0.00000 SAMX H18    33
   31    [SANKEX10,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     8 1    11 1     0 0     0 0     0 0    8.981300    3.924400   -1.115200     1XA   0  0.31400  0.31400 UNCH N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   10.126200    4.646100   -1.279800     1XA   0 -0.70680 -0.70680 UNCH N2      2
   2     2 2     9 1    19 1     0 0     0 0     0 0    9.720800    5.922200   -1.197000     1XA   0  0.13880  0.13880 UNCH C1      3
   2     5 1     9 1    10 2     0 0     0 0     0 0    7.441600    7.143000   -0.779500     1XA   0  0.64160  0.64160 UNCH C2      4
   2     4 1     6 2    20 1     0 0     0 0     0 0    6.025700    6.723600   -0.503000     1XA   0 -0.13560 -0.13560 UNCH C3      5
   2     5 2     7 1    21 1     0 0     0 0     0 0    5.706200    5.415900   -0.456000     1XA   0 -0.05000 -0.05000 UNCH C4      6
  25     6 1     8 1    22 1     0 0     0 0     0 0    6.612500    4.391900   -0.662900     1XA   0 -0.58400 -0.58400 UNCH N3      7
   2     1 1     7 1     9 2     0 0     0 0     0 0    7.898700    4.731700   -0.900900     1XA   0 -0.06760 -0.06760 UNCH C5      8
   2     3 1     4 1     8 2     0 0     0 0     0 0    8.344500    6.030200   -0.961600     1XA   0 -0.08600 -0.08600 UNCH C6      9
  15     4 2     0 0     0 0     0 0     0 0     0 0    7.768500    8.321500   -0.833900     1XA   0 -0.57000 -0.57000 UNCH O1     10
   3     1 1    12 1    17 1    23 1     0 0     0 0    9.001100    2.466700   -1.157500     1XA   0  0.53560  0.53560 UNCH C7     11
   3    11 1    13 1    24 1    25 1     0 0     0 0   10.089000    1.846800   -2.016500     1XA   0  0.00000  0.00000 UNCH C8     12
   3    12 1    14 1    16 1    26 1     0 0     0 0   11.251000    1.737800   -1.057000     1XA   0  0.28000  0.28000 UNCH C9     13
   3    13 1    15 1    17 1    27 1     0 0     0 0   10.552900    1.463800    0.273300     1XA   0  0.28000  0.28000 UNCH C10    14
   3    14 1    18 1    28 1    29 1     0 0     0 0   11.257600    2.132000    1.452900     1XA   0  0.28000  0.28000 UNCH C11    15
  16    13 1    30 1     0 0     0 0     0 0     0 0   12.109300    0.675300   -1.449200     1XA   0 -0.68000 -0.68000 UNCH O2     16
  16    11 1    14 1     0 0     0 0     0 0     0 0    9.203600    1.982000    0.186600     1XA   0 -0.56000 -0.56000 UNCH O3     17
  16    15 1    31 1     0 0     0 0     0 0     0 0   10.583100    1.799800    2.666400     1XA   0 -0.68000 -0.68000 UNCH O4     18
  41     3 1     0 0     0 0     0 0     0 0     0 0   10.447800    6.717400   -1.305200     1XA   0  0.15000  0.15000 UNCH H1     19
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.307100    7.515100   -0.341200     1XA   0  0.15000  0.15000 UNCH H2     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.693500    5.083600   -0.246100     1XA   0  0.15000  0.15000 UNCH H3     21
  43     7 1     0 0     0 0     0 0     0 0     0 0    6.284400    3.441500   -0.503900     1XA   0  0.40000  0.40000 UNCH H4     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    8.012600    2.144700   -1.501700     1XA   0  0.00000  0.00000 UNCH H5     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.783300    0.843200   -2.339800     1XA   0  0.00000  0.00000 UNCH H6     24
  41    12 1     0 0     0 0     0 0     0 0     0 0   10.329500    2.413500   -2.921500     1XA   0  0.00000  0.00000 UNCH H7     25
  41    13 1     0 0     0 0     0 0     0 0     0 0   11.835200    2.663600   -1.039000     1XA   0  0.00000  0.00000 UNCH H8     26
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.463200    0.387800    0.465300     1XA   0  0.00000  0.00000 UNCH H9     27
  41    15 1     0 0     0 0     0 0     0 0     0 0   11.243900    3.222800    1.360300     1XA   0  0.00000  0.00000 UNCH H10    28
  41    15 1     0 0     0 0     0 0     0 0     0 0   12.294900    1.795200    1.537000     1XA   0  0.00000  0.00000 UNCH H11    29
  42    16 1     0 0     0 0     0 0     0 0     0 0   12.902000    0.706900   -0.884700     1XA   0  0.40000  0.40000 UNCH H12    30
  42    18 1     0 0     0 0     0 0     0 0     0 0    9.641100    2.002700    2.508900     1XA   0  0.40000  0.40000 UNCH H13    31
   40    [SAVDOI,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    24 1     4 1     2 2     0 0     0 0     0 0    2.707100    5.480300    4.878500     1XA   0  0.60400  0.60400 SAVD S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.813000    6.975800    4.878500     1XA   0 -0.50000 -0.50000 SAVD O1      2
   3    25 1    11 1     7 1     5 1     0 0     0 0    5.725700    4.817900    4.878500     1XA   0  0.00000  0.00000 SAVD C1      3
  16     1 1     5 1     0 0     0 0     0 0     0 0    3.605700    4.927200    3.661600     1XA   0 -0.33200 -0.33200 SAVD O2      4
   3     3 1     4 1    12 1     6 1     0 0     0 0    4.968500    5.372800    3.630900     1XA   0  0.28000  0.28000 SAVD C2      5
   3     5 1    10 1     9 1     8 1     0 0     0 0    5.547300    5.107000    2.196000     1XA   0  0.00000  0.00000 SAVD C3      6
   3     3 1    26 1    14 1    13 1     0 0     0 0    5.843300    3.295500    4.878500     1XA   0  0.00000  0.00000 SAVD C4      7
   3     6 1    23 1    22 1    21 1     0 0     0 0    4.931300    6.164000    1.241200     1XA   0  0.00000  0.00000 SAVD C5      8
   3     6 1    20 1    19 1    18 1     0 0     0 0    5.165100    3.732500    1.609700     1XA   0  0.00000  0.00000 SAVD C6      9
   3     6 1    17 1    16 1    15 1     0 0     0 0    7.074200    5.281900    2.159400     1XA   0  0.00000  0.00000 SAVD C7     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.738000    5.237800    4.878500     1XA   0  0.00000  0.00000 SAVD H1     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.978000    6.468700    3.737500     1XA   0  0.00000  0.00000 SAVD H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.412600    2.941600    5.738300     1XA   0  0.00000  0.00000 SAVD H3     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.866900    2.802500    4.878500     1XA   0  0.00000  0.00000 SAVD H4     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.369700    6.254800    2.567900     1XA   0  0.00000  0.00000 SAVD H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.453900    5.226300    1.132500     1XA   0  0.00000  0.00000 SAVD H6     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.587500    4.504400    2.732900     1XA   0  0.00000  0.00000 SAVD H7     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.527500    3.637500    0.578700     1XA   0  0.00000  0.00000 SAVD H8     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.592800    2.897300    2.164100     1XA   0  0.00000  0.00000 SAVD H9     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.079200    3.591600    1.579800     1XA   0  0.00000  0.00000 SAVD H10    20
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.193200    7.181600    1.552900     1XA   0  0.00000  0.00000 SAVD H11    21
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.838200    6.092000    1.217300     1XA   0  0.00000  0.00000 SAVD H12    22
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.294500    6.033500    0.215100     1XA   0  0.00000  0.00000 SAVD H13    23
  16     1 1    25 1     0 0     0 0     0 0     0 0    3.605700    4.927200    6.095400     1XA   0 -0.33200 -0.33200 SAVD O2G    24
   3     3 1    24 1    28 1    27 1     0 0     0 0    4.968500    5.372800    6.126200     1XA   0  0.28000  0.28000 SAVD C2G    25
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.412600    2.941600    4.018600     1XA   0  0.00000  0.00000 SAVD H3G    26
   3    25 1    31 1    30 1    29 1     0 0     0 0    5.547300    5.107000    7.561000     1XA   0  0.00000  0.00000 SAVD C3G    27
  41    25 1     0 0     0 0     0 0     0 0     0 0    4.978000    6.468700    6.019500     1XA   0  0.00000  0.00000 SAVD H2G    28
   3    27 1    34 1    33 1    32 1     0 0     0 0    4.931300    6.163900    8.515800     1XA   0  0.00000  0.00000 SAVD C5G    29
   3    27 1    37 1    36 1    35 1     0 0     0 0    5.165100    3.732400    8.147300     1XA   0  0.00000  0.00000 SAVD C6G    30
   3    27 1    40 1    39 1    38 1     0 0     0 0    7.074200    5.281900    7.597600     1XA   0  0.00000  0.00000 SAVD C7G    31
  41    29 1     0 0     0 0     0 0     0 0     0 0    5.193200    7.181500    8.204100     1XA   0  0.00000  0.00000 SAVD H11G   32
  41    29 1     0 0     0 0     0 0     0 0     0 0    3.838200    6.092000    8.539700     1XA   0  0.00000  0.00000 SAVD H12G   33
  41    29 1     0 0     0 0     0 0     0 0     0 0    5.294500    6.033500    9.541900     1XA   0  0.00000  0.00000 SAVD H13G   34
  41    30 1     0 0     0 0     0 0     0 0     0 0    5.527500    3.637500    9.178300     1XA   0  0.00000  0.00000 SAVD H8G    35
  41    30 1     0 0     0 0     0 0     0 0     0 0    5.592800    2.897300    7.592900     1XA   0  0.00000  0.00000 SAVD H9G    36
  41    30 1     0 0     0 0     0 0     0 0     0 0    4.079200    3.591500    8.177200     1XA   0  0.00000  0.00000 SAVD H10G   37
  41    31 1     0 0     0 0     0 0     0 0     0 0    7.369700    6.254800    7.189200     1XA   0  0.00000  0.00000 SAVD H5G    38
  41    31 1     0 0     0 0     0 0     0 0     0 0    7.453900    5.226200    8.624500     1XA   0  0.00000  0.00000 SAVD H6G    39
  41    31 1     0 0     0 0     0 0     0 0     0 0    7.587500    4.504300    7.024100     1XA   0  0.00000  0.00000 SAVD H7G    40
   21    [SAWKEG10,21,21,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    1.413700    1.539600    0.349900     1XA   0  0.71860  0.71860 UNCH N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    0.858400    0.970400    1.413300     1XA   0 -0.70680 -0.70680 UNCH N2      2
   2     2 2     4 1     7 1     0 0     0 0     0 0    0.986000    1.876400    2.400000     1XA   0  0.23480  0.23480 UNCH C1      3
   2     3 1     5 2    13 1     0 0     0 0     0 0    1.645500    3.039100    1.909600     1XA   0 -0.15000 -0.15000 UNCH C2      4
   2     1 1     4 2    14 1     0 0     0 0     0 0    1.903900    2.781400    0.584900     1XA   0 -0.30160 -0.30160 UNCH C3      5
  26     1 1    15 1    16 1     0 0     0 0     0 0    1.472900    0.896000   -0.882100     1XA   0 -0.86900 -0.86900 UNCH N3      6
   2     3 1     8 2    12 1     0 0     0 0     0 0    0.485700    1.614300    3.756600     1XA   0  0.05400  0.05400 UNCH C4      7
   2     7 2     9 1    17 1     0 0     0 0     0 0   -0.145400    0.396800    4.059100     1XA   0 -0.15000 -0.15000 UNCH C5      8
   2     8 1    10 2    18 1     0 0     0 0     0 0   -0.625700    0.135100    5.345400     1XA   0 -0.15000 -0.15000 UNCH C6      9
   2     9 2    11 1    19 1     0 0     0 0     0 0   -0.481800    1.088500    6.349600     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2    10 1    12 2    20 1     0 0     0 0     0 0    0.141300    2.301800    6.068400     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2     7 1    11 2    21 1     0 0     0 0     0 0    0.622100    2.563700    4.780900     1XA   0 -0.15000 -0.15000 UNCH C9     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.899700    3.942700    2.443800     1XA   0  0.15000  0.15000 UNCH H1     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.382300    3.360500   -0.190600     1XA   0  0.15000  0.15000 UNCH H2     14
  43     6 1     0 0     0 0     0 0     0 0     0 0    0.525100    0.639100   -1.146100     1XA   0  0.36000  0.36000 UNCH H3     15
  43     6 1     0 0     0 0     0 0     0 0     0 0    1.942100    0.004000   -0.746200     1XA   0  0.36000  0.36000 UNCH H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.268100   -0.362300    3.288700     1XA   0  0.15000  0.15000 UNCH H5     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.111000   -0.813700    5.558500     1XA   0  0.15000  0.15000 UNCH H6     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.855000    0.885800    7.350100     1XA   0  0.15000  0.15000 UNCH H7     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.254500    3.047400    6.851400     1XA   0  0.15000  0.15000 UNCH H8     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.102200    3.520800    4.599500     1XA   0  0.15000  0.15000 UNCH H9     21
   25    [SEBPEU01,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    13 1     5 1     2 1     0 0     0 0     0 0    4.946200    0.250900    3.584600     1XA   0 -0.79390 -0.79390 SEBP N1      1
   2     1 1     6 1     3 2     0 0     0 0     0 0    5.016300    0.304000    2.268100     1XA   0  0.60380  0.60380 SEBP C1      2
  31     2 2    14 1     4 1     0 0     0 0     0 0    6.213700    0.014100    1.795100     1XA   0 -0.79390 -0.79390 SEBP N2      3
   3     3 1    16 1    15 1     5 1     0 0     0 0    7.133900   -0.288800    2.903600     1XA   0  0.48950  0.48950 SEBP C2      4
   3     1 1     4 1    18 1    17 1     0 0     0 0    6.248100   -0.123100    4.151100     1XA   0  0.48950  0.48950 SEBP C3      5
   3     2 1    20 1    19 1     7 1     0 0     0 0    3.879700    0.651900    1.379800     1XA   0  0.24850  0.24850 SEBP C4      6
   2     6 1    12 1     8 2     0 0     0 0     0 0    2.589200    0.952800    2.102100     1XA   0 -0.14350 -0.14350 SEBP C5      7
   2     7 2    21 1     9 1     0 0     0 0     0 0    1.689000   -0.079000    2.405100     1XA   0 -0.15000 -0.15000 SEBP C6      8
   2     8 1    22 1    10 2     0 0     0 0     0 0    0.523300    0.192100    3.122000     1XA   0 -0.15000 -0.15000 SEBP C7      9
   2     9 2    23 1    11 1     0 0     0 0     0 0    0.249000    1.491100    3.544400     1XA   0 -0.15000 -0.15000 SEBP C8     10
   2    10 1    24 1    12 2     0 0     0 0     0 0    1.137600    2.522700    3.248800     1XA   0 -0.15000 -0.15000 SEBP C9     11
   2     7 1    11 2    25 1     0 0     0 0     0 0    2.304700    2.256900    2.532200     1XA   0 -0.15000 -0.15000 SEBP C10    12
  43     1 1     0 0     0 0     0 0     0 0     0 0    4.075300    0.454000    4.069900     1XA   0  0.45000  0.45000 SEBP H1     13
  44     3 1     0 0     0 0     0 0     0 0     0 0    6.406500    0.017400    0.799100     1XA   0  0.45000  0.45000 SEBP H2     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.508400   -1.310500    2.798700     1XA   0  0.00000  0.00000 SEBP H3     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.964900    0.421500    2.892900     1XA   0  0.00000  0.00000 SEBP H4     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.149900   -1.056400    4.711700     1XA   0  0.00000  0.00000 SEBP H5     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.606400    0.675500    4.805900     1XA   0  0.00000  0.00000 SEBP H6     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.158600    1.517900    0.765800     1XA   0  0.00000  0.00000 SEBP H7     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.713200   -0.171900    0.673900     1XA   0  0.00000  0.00000 SEBP H8     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.876100   -1.101000    2.080200     1XA   0  0.15000  0.15000 SEBP H9     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.180600   -0.607400    3.344700     1XA   0  0.15000  0.15000 SEBP H10    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.665800    1.702300    4.094600     1XA   0  0.15000  0.15000 SEBP H11    23
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.912000    3.537600    3.570200     1XA   0  0.15000  0.15000 SEBP H12    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.978600    3.081800    2.307700     1XA   0  0.15000  0.15000 SEBP H13    25
   35    [SECDAF,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     4 1    14 1     0 0     0 0    2.053200   -1.075300    9.664200     1XA   0  1.44700  1.44700 CHGB S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.176100   -1.681200    8.965700     1XA   0 -0.65000 -0.65000 CHGB O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.562000   -1.663900   10.893200     1XA   0 -0.65000 -0.65000 CHGB O2      3
  25     1 1     5 1     6 1     0 0     0 0     0 0    0.808700   -0.857400    8.553300     1XA   0 -0.68470 -0.68470 CHGB N1      4
   3     4 1    24 1    25 1    26 1     0 0     0 0    1.201500   -0.538700    7.169500     1XA   0  0.35570  0.35570 CHGB C1      5
   2     4 1     7 2    15 1     0 0     0 0     0 0   -0.271100   -0.049500    9.075300     1XA   0  0.20540  0.20540 CHGB C2      6
   2     6 2     8 1     9 1     0 0     0 0     0 0   -0.007700    1.139700    9.706100     1XA   0 -0.17840 -0.17840 CHGB C3      7
   2     7 1    10 2    14 1     0 0     0 0     0 0    1.453100    1.526000    9.904000     1XA   0  0.02840  0.02840 CHGB C4      8
  18     7 1     0 0     0 0     0 0     0 0     0 0   -0.881900    1.954800   10.139900     1XA   0 -0.85000 -0.85000 CHGB O3      9
   2     8 2    11 1    27 1     0 0     0 0     0 0    1.830500    2.873500   10.072300     1XA   0 -0.15000 -0.15000 CHGB C5     10
   2    10 1    12 2    28 1     0 0     0 0     0 0    3.162500    3.247700   10.293300     1XA   0 -0.15000 -0.15000 CHGB C6     11
   2    11 2    13 1    29 1     0 0     0 0     0 0    4.160500    2.279200   10.353900     1XA   0 -0.15000 -0.15000 CHGB C7     12
   2    12 1    14 2    30 1     0 0     0 0     0 0    3.823100    0.939500   10.192400     1XA   0 -0.15000 -0.15000 CHGB C8     13
   2     1 1     8 1    13 2     0 0     0 0     0 0    2.481600    0.588100    9.984000     1XA   0 -0.00900 -0.00900 CHGB C9     14
   2     6 1    16 2    17 1     0 0     0 0     0 0   -1.666700   -0.601800    8.760400     1XA   0  0.61560  0.61560 CHGB C10    15
  15    15 2     0 0     0 0     0 0     0 0     0 0   -1.786800   -1.600700    8.046100     1XA   0 -0.57000 -0.57000 CHGB O4     16
  25    15 1    18 1    31 1     0 0     0 0     0 0   -2.706100    0.097200    9.317400     1XA   0 -0.54700 -0.54700 CHGB N2     17
   2    17 1    19 2    23 1     0 0     0 0     0 0   -4.074000   -0.150100    9.254000     1XA   0  0.42700  0.42700 CHGB C11    18
  25    18 2    20 1     0 0     0 0     0 0     0 0   -4.852700    0.765200    9.875000     1XA   0 -0.62000 -0.62000 CHGB N3     19
   2    19 1    21 2    32 1     0 0     0 0     0 0   -6.189400    0.582200    9.855000     1XA   0  0.16000  0.16000 CHGB C12    20
   2    20 2    22 1    33 1     0 0     0 0     0 0   -6.812100   -0.486100    9.238100     1XA   0 -0.15000 -0.15000 CHGB C13    21
   2    21 1    23 2    34 1     0 0     0 0     0 0   -6.009000   -1.422600    8.605000     1XA   0 -0.15000 -0.15000 CHGB C14    22
   2    18 1    22 2    35 1     0 0     0 0     0 0   -4.623600   -1.254500    8.612800     1XA   0 -0.15000 -0.15000 CHGB C15    23
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.797900   -1.354600    6.749900     1XA   0  0.00000  0.00000 CHGB H1     24
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.772600    0.392600    7.112000     1XA   0  0.00000  0.00000 CHGB H2     25
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.317400   -0.434900    6.531200     1XA   0  0.00000  0.00000 CHGB H3     26
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.063800    3.646700   10.038900     1XA   0  0.15000  0.15000 CHGB H4     27
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.405900    4.298100   10.423100     1XA   0  0.15000  0.15000 CHGB H5     28
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.193000    2.568000   10.524100     1XA   0  0.15000  0.15000 CHGB H6     29
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.592600    0.173000   10.223500     1XA   0  0.15000  0.15000 CHGB H7     30
  43    17 1     0 0     0 0     0 0     0 0     0 0   -2.422900    0.944300    9.827800     1XA   0  0.37000  0.37000 CHGB H8     31
  41    20 1     0 0     0 0     0 0     0 0     0 0   -6.762000    1.347800   10.369000     1XA   0  0.15000  0.15000 CHGB H9     32
  41    21 1     0 0     0 0     0 0     0 0     0 0   -7.890200   -0.585700    9.252800     1XA   0  0.15000  0.15000 CHGB H10    33
  41    22 1     0 0     0 0     0 0     0 0     0 0   -6.446200   -2.282700    8.108000     1XA   0  0.15000  0.15000 CHGB H11    34
  41    23 1     0 0     0 0     0 0     0 0     0 0   -4.004600   -1.994800    8.121900     1XA   0  0.15000  0.15000 CHGB H12    35
   24    [SEFRAW,24,24,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    1.206300    1.461100    2.533200     1XA   0 -0.08000 -0.08000 SEFR S1      1
   2     1 1     7 2     3 1     0 0     0 0     0 0   -0.147000    0.700000    3.243000     1XA   0  0.16600  0.16600 SEFR C1      2
  25     2 1     4 2     0 0     0 0     0 0     0 0   -0.587400   -0.514100    2.815100     1XA   0 -0.57600 -0.57600 SEFR N1      3
   2     3 2    15 1     5 1     0 0     0 0     0 0   -1.625200   -0.951900    3.449400     1XA   0  0.45000  0.45000 SEFR C2      4
  25     4 1    16 1     6 1     0 0     0 0     0 0   -2.263300   -0.290800    4.470000     1XA   0 -0.49000 -0.49000 SEFR N2      5
   2     5 1    14 2     7 1     0 0     0 0     0 0   -1.858400    0.939900    4.936500     1XA   0  0.71600  0.71600 SEFR C3      6
   2     2 2     6 1     8 1     0 0     0 0     0 0   -0.692400    1.466700    4.255600     1XA   0 -0.08600 -0.08600 SEFR C4      7
   2     7 1    13 2     9 1     0 0     0 0     0 0    0.015800    2.693300    4.457500     1XA   0 -0.18100 -0.18100 SEFR C5      8
   3     8 1    18 1    17 1    10 1     0 0     0 0   -0.301300    3.768600    5.454700     1XA   0  0.18100  0.18100 SEFR C6      9
   3     9 1    22 1    21 1    11 1     0 0     0 0    0.862000    4.761200    5.614900     1XA   0  0.00000  0.00000 SEFR C7     10
   3    10 1    24 1    23 1    12 1     0 0     0 0    1.455800    5.168700    4.259000     1XA   0  0.00000  0.00000 SEFR C8     11
   3    11 1    20 1    19 1    13 1     0 0     0 0    2.021900    3.958500    3.499900     1XA   0  0.18000  0.18000 SEFR C9     12
   2     1 1     8 2    12 1     0 0     0 0     0 0    1.066000    2.807900    3.564900     1XA   0 -0.14000 -0.14000 SEFR C10    13
  15     6 2     0 0     0 0     0 0     0 0     0 0   -2.452200    1.513600    5.843600     1XA   0 -0.57000 -0.57000 SEFR O1     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.080700   -1.923200    3.199300     1XA   0  0.06000  0.06000 SEFR H1     15
  43     5 1     0 0     0 0     0 0     0 0     0 0   -3.073100   -0.689300    4.920000     1XA   0  0.37000  0.37000 SEFR H2     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.193600    4.307600    5.113300     1XA   0  0.00000  0.00000 SEFR H3     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.533500    3.330300    6.431500     1XA   0  0.00000  0.00000 SEFR H4     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.227200    4.243800    2.461900     1XA   0  0.00000  0.00000 SEFR H9     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.972700    3.656300    3.956000     1XA   0  0.00000  0.00000 SEFR H10    20
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.512100    5.649200    6.153300     1XA   0  0.00000  0.00000 SEFR H5     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.650400    4.305400    6.227800     1XA   0  0.00000  0.00000 SEFR H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.674400    5.648600    3.655700     1XA   0  0.00000  0.00000 SEFR H7     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.248400    5.911200    4.405000     1XA   0  0.00000  0.00000 SEFR H8     24
   32    [SEFYIL,32,32,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   -1.106300    1.354500    1.363900     1XA   0 -0.67730 -0.67730 SEFY S1      1
  49     7 2     0 0     0 0     0 0     0 0     0 0    1.354600    5.316200    4.367400     1XA   0 -0.38000 -0.38000 SEFY S2      2
  53     1 2     6 1     5 1     4 1     0 0     0 0    0.631500    2.173100    1.603200     1XA   0  1.47570  1.47570 SEFY P1      3
  16     3 1     9 1     0 0     0 0     0 0     0 0    1.191600    2.965400    0.311500     1XA   0 -0.55120 -0.55120 SEFY O1      4
  16     3 1    12 1     0 0     0 0     0 0     0 0    1.856000    1.165800    1.914800     1XA   0 -0.55120 -0.55120 SEFY O2      5
  25     3 1    15 1     7 1     0 0     0 0     0 0    0.689000    3.313800    2.837000     1XA   0 -0.68600 -0.68600 SEFY N1      6
   2     2 2     6 1     8 1     0 0     0 0     0 0    1.645600    4.225200    3.132900     1XA   0  0.37900  0.37900 SEFY C1      7
   3     7 1    18 1    17 1    16 1     0 0     0 0    2.928800    4.266100    2.347000     1XA   0  0.06100  0.06100 SEFY C2      8
   3     4 1    19 1    11 1    10 1     0 0     0 0    1.525200    2.237400   -0.864400     1XA   0  0.28000  0.28000 SEFY C3      9
   3     9 1    22 1    21 1    20 1     0 0     0 0    3.026600    2.351000   -1.085800     1XA   0  0.00000  0.00000 SEFY C4     10
   3     9 1    25 1    24 1    23 1     0 0     0 0    0.752200    2.838800   -2.028700     1XA   0  0.00000  0.00000 SEFY C5     11
   3     5 1    26 1    14 1    13 1     0 0     0 0    1.817400    0.336000    3.069200     1XA   0  0.28000  0.28000 SEFY C6     12
   3    12 1    29 1    28 1    27 1     0 0     0 0    3.045400    0.639100    3.915900     1XA   0  0.00000  0.00000 SEFY C7     13
   3    12 1    32 1    31 1    30 1     0 0     0 0    1.817000   -1.116000    2.612900     1XA   0  0.00000  0.00000 SEFY C8     14
  43     6 1     0 0     0 0     0 0     0 0     0 0   -0.163800    3.390400    3.373800     1XA   0  0.37000  0.37000 SEFY H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.738000    4.721900    2.926500     1XA   0  0.00000  0.00000 SEFY H2     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.776700    4.859800    1.440200     1XA   0  0.00000  0.00000 SEFY H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.253700    3.264200    2.062400     1XA   0  0.00000  0.00000 SEFY H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.255900    1.181000   -0.757200     1XA   0  0.00000  0.00000 SEFY H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.335300    3.399600   -1.160300     1XA   0  0.00000  0.00000 SEFY H6     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.335200    1.827900   -1.995900     1XA   0  0.00000  0.00000 SEFY H7     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.572200    1.923400   -0.238000     1XA   0  0.00000  0.00000 SEFY H8     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.983000    3.903400   -2.146400     1XA   0  0.00000  0.00000 SEFY H9     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.981700    2.324200   -2.966700     1XA   0  0.00000  0.00000 SEFY H10    24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.325900    2.770100   -1.849000     1XA   0  0.00000  0.00000 SEFY H11    25
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.917500    0.535600    3.661000     1XA   0  0.00000  0.00000 SEFY H12    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.085200   -0.000800    4.802600     1XA   0  0.00000  0.00000 SEFY H13    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.966100    0.499500    3.338700     1XA   0  0.00000  0.00000 SEFY H14    28
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.036400    1.683300    4.244300     1XA   0  0.00000  0.00000 SEFY H15    29
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.803400   -1.800800    3.466300     1XA   0  0.00000  0.00000 SEFY H16    30
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.942900   -1.323600    1.987300     1XA   0  0.00000  0.00000 SEFY H17    31
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.698700   -1.335500    2.000500     1XA   0  0.00000  0.00000 SEFY H18    32
   23    [SEGFIT,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 2     0 0     0 0     0 0     0 0     0 0    0.926400    2.326100    1.744900     1XA   0 -0.38000 -0.38000 SEGF S1      1
  18     9 1     0 0     0 0     0 0     0 0     0 0    2.648200   -2.841200   -1.796000     1XA   0 -0.90000 -0.90000 SEGF O1      2
  15     9 2     0 0     0 0     0 0     0 0     0 0    4.405000   -3.707000   -0.642700     1XA   0 -0.90000 -0.90000 SEGF O2      3
  25     5 1     8 2     0 0     0 0     0 0     0 0    2.519500   -0.763100   -0.058600     1XA   0 -0.51200 -0.51200 SEGF N1      4
  25     4 1     7 1    16 1     0 0     0 0     0 0    2.320000    0.236900    0.853300     1XA   0 -0.36800 -0.36800 SEGF N2      5
  25     7 1    17 1    18 1     0 0     0 0     0 0    0.800900    1.131400   -0.613900     1XA   0 -0.80000 -0.80000 SEGF N3      6
   2     1 2     5 1     6 1     0 0     0 0     0 0    1.363400    1.186900    0.619400     1XA   0  0.50000  0.50000 SEGF C1      7
   2     4 2     9 1    10 1     0 0     0 0     0 0    3.431500   -1.675500    0.171900     1XA   0  0.21680  0.21680 SEGF C2      8
   2     2 1     3 2     8 1     0 0     0 0     0 0    3.498300   -2.839100   -0.850300     1XA   0  0.94700  0.94700 SEGF C3      9
   2     8 1    11 2    15 1     0 0     0 0     0 0    4.373500   -1.645200    1.322200     1XA   0  0.08620  0.08620 SEGF C4     10
   2    10 2    12 1    19 1     0 0     0 0     0 0    5.233900   -0.553200    1.483600     1XA   0 -0.15000 -0.15000 SEGF C5     11
   2    11 1    13 2    20 1     0 0     0 0     0 0    6.092100   -0.504000    2.582200     1XA   0 -0.15000 -0.15000 SEGF C6     12
   2    12 2    14 1    21 1     0 0     0 0     0 0    6.093600   -1.545500    3.511900     1XA   0 -0.15000 -0.15000 SEGF C7     13
   2    13 1    15 2    22 1     0 0     0 0     0 0    5.242400   -2.639600    3.342400     1XA   0 -0.15000 -0.15000 SEGF C8     14
   2    10 1    14 2    23 1     0 0     0 0     0 0    4.380400   -2.691600    2.246300     1XA   0 -0.15000 -0.15000 SEGF C9     15
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.743200    0.174700    1.771800     1XA   0  0.37000  0.37000 SEGF H1     16
  43     6 1     0 0     0 0     0 0     0 0     0 0    1.019300    0.272100   -1.119900     1XA   0  0.37000  0.37000 SEGF H2     17
  43     6 1     0 0     0 0     0 0     0 0     0 0   -0.040200    1.640800   -0.827200     1XA   0  0.37000  0.37000 SEGF H3     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.235900    0.247900    0.748300     1XA   0  0.15000  0.15000 SEGF H4     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.764300    0.340200    2.706300     1XA   0  0.15000  0.15000 SEGF H5     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.769000   -1.512600    4.362300     1XA   0  0.15000  0.15000 SEGF H6     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.257000   -3.460400    4.053800     1XA   0  0.15000  0.15000 SEGF H7     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.731400   -3.551800    2.098800     1XA   0  0.15000  0.15000 SEGF H8     23
   30    [SEGJAP,30,30,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    7.484000    0.863500    5.346200     1XA   0  1.33500  1.33500 SEGJ SI1     1
  57     1 1     0 0     0 0     0 0     0 0     0 0    9.390600    1.267900    4.747500     1XA   0 -0.37010 -0.37010 SEGJ CL1     2
  57     1 1     0 0     0 0     0 0     0 0     0 0    6.403900    2.580100    5.145700     1XA   0 -0.37010 -0.37010 SEGJ CL2     3
  16     1 1     6 1     0 0     0 0     0 0     0 0    7.495100    0.388700    6.935200     1XA   0 -0.37990 -0.37990 SEGJ O1      4
  16     1 1    11 1     0 0     0 0     0 0     0 0    6.872500   -0.276800    4.331200     1XA   0 -0.37990 -0.37990 SEGJ O2      5
   2     4 1     7 2    16 1     0 0     0 0     0 0    7.576100    1.116200    8.091300     1XA   0  0.08250  0.08250 SEGJ C1      6
   2     6 2     8 1    12 1     0 0     0 0     0 0    8.701300    1.913600    8.337200     1XA   0 -0.15000 -0.15000 SEGJ C2      7
   2     7 1     9 2    13 1     0 0     0 0     0 0    8.798600    2.654000    9.516000     1XA   0 -0.15000 -0.15000 SEGJ C3      8
   2     8 2    10 1    14 1     0 0     0 0     0 0    7.779800    2.593000   10.461100     1XA   0 -0.15000 -0.15000 SEGJ C4      9
   2     9 1    15 1    16 2     0 0     0 0     0 0    6.669200    1.781500   10.231700     1XA   0 -0.15000 -0.15000 SEGJ C5     10
   2     5 1    17 2    18 1     0 0     0 0     0 0    5.732800   -1.029500    4.257200     1XA   0  0.08250  0.08250 SEGJ C6     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    9.523700    1.962500    7.629000     1XA   0  0.15000  0.15000 SEGJ H1     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.673200    3.274200    9.697800     1XA   0  0.15000  0.15000 SEGJ H2     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.852400    3.168900   11.380500     1XA   0  0.15000  0.15000 SEGJ H3     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.882100    1.731500   10.981100     1XA   0  0.15000  0.15000 SEGJ H4     15
   2     6 1    10 2    19 1     0 0     0 0     0 0    6.561600    1.029500    9.055200     1XA   0  0.08250  0.08250 SEGJ C6B    16
   2    11 2    20 1    21 1     0 0     0 0     0 0    4.718300   -1.116200    5.221100     1XA   0  0.08250  0.08250 SEGJ C1B    17
   2    11 1    22 2    23 1     0 0     0 0     0 0    5.625200   -1.781500    3.080700     1XA   0 -0.15000 -0.15000 SEGJ C5B    18
  16    16 1    24 1     0 0     0 0     0 0     0 0    5.421900    0.276800    8.981200     1XA   0 -0.37990 -0.37990 SEGJ O2B    19
  16    17 1    24 1     0 0     0 0     0 0     0 0    4.799300   -0.388700    6.377200     1XA   0 -0.37990 -0.37990 SEGJ O1B    20
   2    17 1    25 2    26 1     0 0     0 0     0 0    3.593100   -1.913500    4.975100     1XA   0 -0.15000 -0.15000 SEGJ C2B    21
   2    18 2    25 1    27 1     0 0     0 0     0 0    4.514600   -2.593000    2.851300     1XA   0 -0.15000 -0.15000 SEGJ C4B    22
  41    18 1     0 0     0 0     0 0     0 0     0 0    6.412300   -1.731500    2.331300     1XA   0  0.15000  0.15000 SEGJ H4B    23
  60    19 1    20 1    28 1    29 1     0 0     0 0    4.810300   -0.863500    7.966200     1XA   0  1.33500  1.33500 SEGJ SI1B   24
   2    21 2    22 1    30 1     0 0     0 0     0 0    3.495800   -2.654000    3.796400     1XA   0 -0.15000 -0.15000 SEGJ C3B    25
  41    21 1     0 0     0 0     0 0     0 0     0 0    2.770700   -1.962400    5.683400     1XA   0  0.15000  0.15000 SEGJ H1B    26
  41    22 1     0 0     0 0     0 0     0 0     0 0    4.441900   -3.168800    1.931900     1XA   0  0.15000  0.15000 SEGJ H3B    27
  57    24 1     0 0     0 0     0 0     0 0     0 0    2.903800   -1.267900    8.564900     1XA   0 -0.37010 -0.37010 SEGJ CL1B   28
  57    24 1     0 0     0 0     0 0     0 0     0 0    5.890500   -2.580100    8.166700     1XA   0 -0.37010 -0.37010 SEGJ CL2B   29
  41    25 1     0 0     0 0     0 0     0 0     0 0    2.621100   -3.274100    3.614600     1XA   0  0.15000  0.15000 SEGJ H2B    30
   19    [SEGLAR,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     4 1     3 2     2 2     0 0     0 0    1.117700    0.800200    3.703400     1XA   0  1.44700  1.44700 SEGL S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.560700    0.029100    4.845200     1XA   0 -0.65000 -0.65000 SEGL O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.494900    0.175300    2.554000     1XA   0 -0.65000 -0.65000 SEGL O2      3
  25     1 1    12 1     5 1     0 0     0 0     0 0    0.017500    1.986400    4.331700     1XA   0 -0.63100 -0.63100 SEGL N1      4
  26     4 1    19 1    13 1     0 0     0 0     0 0   -1.328700    1.541700    4.154900     1XA   0 -0.64700 -0.64700 SEGL N2      5
   2     1 1    11 1     7 2     0 0     0 0     0 0    2.444200    1.823600    3.135300     1XA   0 -0.00900 -0.00900 SEGL C1      6
   2     6 2    14 1     8 1     0 0     0 0     0 0    2.244000    2.635000    2.014300     1XA   0 -0.15000 -0.15000 SEGL C2      7
   2     7 1    15 1     9 2     0 0     0 0     0 0    3.287500    3.437400    1.553800     1XA   0 -0.15000 -0.15000 SEGL C3      8
   2     8 2    16 1    10 1     0 0     0 0     0 0    4.520900    3.422000    2.207800     1XA   0 -0.15000 -0.15000 SEGL C4      9
   2     9 1    17 1    11 2     0 0     0 0     0 0    4.717400    2.603500    3.322000     1XA   0 -0.15000 -0.15000 SEGL C5     10
   2     6 1    10 2    18 1     0 0     0 0     0 0    3.678800    1.797900    3.789600     1XA   0 -0.15000 -0.15000 SEGL C6     11
  43     4 1     0 0     0 0     0 0     0 0     0 0    0.228700    2.134800    5.328000     1XA   0  0.42000  0.42000 SEGL H1     12
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.424000    0.610300    4.579300     1XA   0  0.36000  0.36000 SEGL H2     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.284800    2.645100    1.501300     1XA   0  0.15000  0.15000 SEGL H4     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.141800    4.073300    0.683800     1XA   0  0.15000  0.15000 SEGL H5     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.333600    4.047300    1.845200     1XA   0  0.15000  0.15000 SEGL H6     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.682600    2.592100    3.822900     1XA   0  0.15000  0.15000 SEGL H7     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.842400    1.157900    4.653600     1XA   0  0.15000  0.15000 SEGL H8     18
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.455200    1.361800    3.148200     1XA   0  0.36000  0.36000 SEGL H3     19
   16    [SEGNEX,16,16,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    1.316200    2.210900    6.717400     1XA   0 -0.38000 -0.38000 CHGB S1      1
  15    11 2     0 0     0 0     0 0     0 0     0 0   -2.711800    2.841200    8.474400     1XA   0 -0.90000 -0.90000 CHGB O1      2
  18    11 1     0 0     0 0     0 0     0 0     0 0   -4.383200    2.047100    9.811800     1XA   0 -0.90000 -0.90000 CHGB O2      3
  16    12 1    16 1     0 0     0 0     0 0     0 0   -4.268800   -0.021000   11.053700     1XA   0 -0.65000 -0.65000 CHGB O3      4
  15    12 2     0 0     0 0     0 0     0 0     0 0   -2.412000   -1.290300   10.943900     1XA   0 -0.57000 -0.57000 CHGB O4      5
  25     7 1     9 1    13 1     0 0     0 0     0 0   -0.700700    1.356400    8.253900     1XA   0 -0.36800 -0.36800 CHGB N1      6
  25     6 1    10 2     0 0     0 0     0 0     0 0   -1.257200    0.462600    9.133700     1XA   0 -0.51200 -0.51200 CHGB N2      7
  25     9 1    14 1    15 1     0 0     0 0     0 0    1.127700   -0.022000    8.106100     1XA   0 -0.80000 -0.80000 CHGB N3      8
   2     1 2     6 1     8 1     0 0     0 0     0 0    0.545700    1.147100    7.732200     1XA   0  0.50000  0.50000 CHGB C1      9
   2     7 2    11 1    12 1     0 0     0 0     0 0   -2.446600    0.736700    9.619700     1XA   0  0.30300  0.30300 CHGB C2     10
   2     2 2     3 1    10 1     0 0     0 0     0 0   -3.235200    1.989800    9.259200     1XA   0  0.94700  0.94700 CHGB C3     11
   2     4 1     5 2    10 1     0 0     0 0     0 0   -3.031800   -0.294700   10.602000     1XA   0  0.72000  0.72000 CHGB C4     12
  43     6 1     0 0     0 0     0 0     0 0     0 0   -1.230400    2.217400    8.031100     1XA   0  0.37000  0.37000 CHGB H1     13
  43     8 1     0 0     0 0     0 0     0 0     0 0    0.637800   -0.524000    8.840000     1XA   0  0.37000  0.37000 CHGB H2     14
  43     8 1     0 0     0 0     0 0     0 0     0 0    2.093600   -0.213000    7.897400     1XA   0  0.37000  0.37000 CHGB H3     15
  42     4 1     0 0     0 0     0 0     0 0     0 0   -4.606100    0.846800   10.672100     1XA   0  0.50000  0.50000 CHGB H4     16
   16    [SEGWEG,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  59     6 1     0 0     0 0     0 0     0 0     0 0   -0.045600    0.000000   -0.047700     1XA   0 -0.18900 -0.18900 SEGW I1      1
  57     8 1     0 0     0 0     0 0     0 0     0 0    5.640500    0.000000    2.848100     1XA   0 -0.29000 -0.29000 SEGW CL1     2
  57     8 1     0 0     0 0     0 0     0 0     0 0    3.950200    1.452200    4.710800     1XA   0 -0.29000 -0.29000 SEGW CL2     3
   3     5 1     7 1     8 1    12 1     0 0     0 0    2.969100    0.000000    2.688200     1XA   0  0.00000  0.00000 SEGW C1      4
   3     4 1     6 1     9 1    13 1     0 0     0 0    1.405100    0.000000    2.916100     1XA   0  0.00000  0.00000 SEGW C2      5
   3     1 1     5 1     7 1    12 1     0 0     0 0    1.511800    0.000000    1.365700     1XA   0  0.18900  0.18900 SEGW C3      6
   3     4 1     6 1    10 1    11 1     0 0     0 0    2.634700    1.056400    1.561200     1XA   0  0.00000  0.00000 SEGW C4      7
   3     2 1     3 1     4 1    14 1     0 0     0 0    4.070000    0.000000    3.687300     1XA   0  0.87000  0.87000 SEGW C5      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.973900    0.890800    3.386500     1XA   0  0.00000  0.00000 SEGW H1      9
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.328300    2.054400    1.894000     1XA   0  0.00000  0.00000 SEGW H2     10
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.365200    1.163600    0.751500     1XA   0  0.00000  0.00000 SEGW H3     11
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.634700   -1.056400    1.561200     1XA   0  0.00000  0.00000 SEGW C4B    12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.973900   -0.890800    3.386500     1XA   0  0.00000  0.00000 SEGW H1B    13
  57     8 1     0 0     0 0     0 0     0 0     0 0    3.950200   -1.452200    4.710800     1XA   0 -0.29000 -0.29000 SEGW CL2B   14
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.328300   -2.054400    1.894000     1XA   0  0.00000  0.00000 SEGW H2B    15
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.365200   -1.163600    0.751500     1XA   0  0.00000  0.00000 SEGW H3B    16
   31    [SEHBEM,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1    15 1     0 0     0 0     0 0     0 0   -0.684800    0.239900    7.346000     1XA   0 -0.53250 -0.53250 UNCH O1      1
  18     3 1     0 0     0 0     0 0     0 0     0 0    1.313300    0.612100    8.810700     1XA   0 -0.75000 -0.75000 UNCH O2      2
  32     2 1    10 1    11 1    12 1     0 0     0 0    0.977800    1.616800    9.690900     1XA   0 -0.01800 -0.01800 UNCH N1      3
   2     1 1     5 1     9 2     0 0     0 0     0 0   -1.710100    0.779100    8.074600     1XA   0  0.08250  0.08250 UNCH C1      4
   2     4 1     6 2    10 1     0 0     0 0     0 0   -1.492000    1.837800    8.966500     1XA   0 -0.14350 -0.14350 UNCH C2      5
   2     5 2     7 1    16 1     0 0     0 0     0 0   -2.589300    2.337100    9.691400     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     6 1     8 2    13 1     0 0     0 0     0 0   -3.869500    1.789600    9.539000     1XA   0 -0.14350 -0.14350 UNCH C4      7
   2     7 2     9 1    17 1     0 0     0 0     0 0   -4.061400    0.750500    8.621800     1XA   0 -0.15000 -0.15000 UNCH C5      8
   2     4 2     8 1    14 1     0 0     0 0     0 0   -2.987600    0.236900    7.883100     1XA   0 -0.14350 -0.14350 UNCH C6      9
   3     3 1     5 1    18 1    19 1     0 0     0 0   -0.141400    2.491000    9.134000     1XA   0  0.39950  0.39950 UNCH C7     10
   3     3 1    20 1    21 1    22 1     0 0     0 0    2.198200    2.474900    9.899200     1XA   0  0.25600  0.25600 UNCH C8     11
   3     3 1    23 1    24 1    25 1     0 0     0 0    0.575300    1.016500   11.012400     1XA   0  0.25600  0.25600 UNCH C9     12
   3     7 1    26 1    27 1    28 1     0 0     0 0   -5.035100    2.355500   10.295500     1XA   0  0.14350  0.14350 UNCH C10    13
   3     9 1    29 1    30 1    31 1     0 0     0 0   -3.205500   -0.886800    6.910300     1XA   0  0.14350  0.14350 UNCH C11    14
  42     1 1     0 0     0 0     0 0     0 0     0 0    0.159200    0.325300    7.866200     1XA   0  0.45000  0.45000 UNCH H3     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.452800    3.169600   10.379200     1XA   0  0.15000  0.15000 UNCH H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.057500    0.335800    8.479600     1XA   0  0.15000  0.15000 UNCH H5     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.207800    3.350300    9.812600     1XA   0  0.00000  0.00000 UNCH H6     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.214400    2.855200    8.162000     1XA   0  0.00000  0.00000 UNCH H7     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.467700    2.905600    8.931000     1XA   0  0.00000  0.00000 UNCH H8     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.000000    1.827800   10.265900     1XA   0  0.00000  0.00000 UNCH H9     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.952100    3.251800   10.627500     1XA   0  0.00000  0.00000 UNCH H10    22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.246000    0.318600   10.834400     1XA   0  0.00000  0.00000 UNCH H11    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.441600    0.476800   11.405100     1XA   0  0.00000  0.00000 UNCH H12    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.279000    1.829600   11.679700     1XA   0  0.00000  0.00000 UNCH H13    25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.788500    1.584100   10.487000     1XA   0  0.00000  0.00000 UNCH H14    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.495500    3.165800    9.722000     1XA   0  0.00000  0.00000 UNCH H15    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.716900    2.745900   11.267900     1XA   0  0.00000  0.00000 UNCH H16    28
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.896400   -0.584300    5.904500     1XA   0  0.00000  0.00000 UNCH H17    29
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.260900   -1.174400    6.858900     1XA   0  0.00000  0.00000 UNCH H18    30
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.634400   -1.769100    7.216700     1XA   0  0.00000  0.00000 UNCH H19    31
   27    [SEJDAM,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     9 2     4 1     2 1     0 0     0 0     0 0    3.294400    1.466800    7.434700     1XA   0 -0.17300 -0.17300 SEJD C1      1
   3     1 1     6 1     5 1     3 1     0 0     0 0    2.393700    0.520000    6.691100     1XA   0  0.07100  0.07100 SEJD C2      2
   2     2 1    13 2     4 1     0 0     0 0     0 0    3.000400    0.919000    5.435200     1XA   0  0.57000  0.57000 SEJD C3      3
   3     1 1     3 1     8 1     7 1     0 0     0 0    3.893800    1.846700    6.109400     1XA   0  0.07100  0.07100 SEJD C4      4
   3     2 1    17 1    16 1     6 1     0 0     0 0    1.975200   -0.870100    7.026000     1XA   0 -0.20000 -0.20000 SEJD C5      5
   3     2 1     5 1    19 1    18 1     0 0     0 0    0.942700    0.222200    6.855300     1XA   0 -0.20000 -0.20000 SEJD C6      6
   3     4 1    21 1    20 1     8 1     0 0     0 0    4.283400    3.173800    5.557300     1XA   0 -0.20000 -0.20000 SEJD C7      7
   3     4 1     7 1    23 1    22 1     0 0     0 0    5.306400    2.065400    5.690200     1XA   0 -0.20000 -0.20000 SEJD C8      8
   2     1 2    11 1    10 1     0 0     0 0     0 0    3.439600    1.776700    8.723600     1XA   0 -0.09280 -0.09280 SEJD C9      9
   2     9 1    15 1    14 2     0 0     0 0     0 0    4.406800    2.790100    9.192000     1XA   0  0.70560  0.70560 SEJD C10    10
   3     9 1    26 1    25 1    12 1     0 0     0 0    2.705800    1.271900    9.904300     1XA   0  0.13820  0.13820 SEJD C11    11
   3    11 1    27 1    24 1    15 1     0 0     0 0    2.870200    2.435400   10.847100     1XA   0  0.28000  0.28000 SEJD C12    12
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.822800    0.600700    4.275600     1XA   0 -0.57000 -0.57000 SEJD O1     13
  15    10 2     0 0     0 0     0 0     0 0     0 0    5.322400    3.297100    8.575900     1XA   0 -0.57000 -0.57000 SEJD O2     14
  16    10 1    12 1     0 0     0 0     0 0     0 0    4.108300    3.057000   10.497600     1XA   0 -0.43000 -0.43000 SEJD O3     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.160000   -1.242100    8.025900     1XA   0  0.10000  0.10000 SEJD H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.043900   -1.625000    6.249900     1XA   0  0.10000  0.10000 SEJD H2     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.429500    0.581100    7.737500     1XA   0  0.10000  0.10000 SEJD H3     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.323300    0.193000    5.964700     1XA   0  0.10000  0.10000 SEJD H4     19
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.952300    3.434600    4.558400     1XA   0  0.10000  0.10000 SEJD H5     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.371200    4.017400    6.231200     1XA   0  0.10000  0.10000 SEJD H6     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.653900    1.591200    4.779000     1XA   0  0.10000  0.10000 SEJD H7     22
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.070100    2.171800    6.450600     1XA   0  0.10000  0.10000 SEJD H8     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.907900    2.108300   11.890600     1XA   0  0.00000  0.00000 SEJD H10    24
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.655600    1.031200    9.728200     1XA   0  0.00000  0.00000 SEJD H11    25
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.212100    0.383200   10.297500     1XA   0  0.00000  0.00000 SEJD H12    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.067200    3.174400   10.743200     1XA   0  0.00000  0.00000 SEJD H9     27
   30    [SEKKIC,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1    14 1     0 0     0 0     0 0     0 0    5.692600    5.791500   11.672900     1XA   0 -0.33700 -0.33700 UNCH O1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    6.574900    5.457100   10.644000     1XA   0 -0.51300 -0.51300 UNCH N1      2
   2     2 2     4 1     8 1     0 0     0 0     0 0    6.158200    4.441100    9.942600     1XA   0  0.32800  0.32800 UNCH C1      3
   3     3 1     5 1     9 1    10 1     0 0     0 0    7.035900    3.915000    8.780600     1XA   0  0.19920  0.19920 UNCH C2      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    6.125900    3.742800    7.539300     1XA   0  0.00000  0.00000 UNCH C3      5
   3     5 1     7 1    17 1    18 1     0 0     0 0    4.851300    2.941200    7.809200     1XA   0  0.00000  0.00000 UNCH C4      6
   3     6 1     8 1    19 1    20 1     0 0     0 0    4.044300    3.562500    8.943400     1XA   0  0.00000  0.00000 UNCH C5      7
   3     3 1     7 1    21 1    22 1     0 0     0 0    4.867000    3.676300   10.218600     1XA   0  0.06100  0.06100 UNCH C6      8
   3     4 1    23 1    24 1    25 1     0 0     0 0    8.159000    4.906400    8.423400     1XA   0  0.00000  0.00000 UNCH C7      9
   2     4 1    11 2    26 1     0 0     0 0     0 0    7.684200    2.635700    9.285400     1XA   0 -0.22320 -0.22320 UNCH C8     10
   1    10 2    12 2     0 0     0 0     0 0     0 0    7.942800    1.570900    8.582000     1XA   0 -0.13000 -0.13000 UNCH C9     11
   2    11 2    13 1    27 1     0 0     0 0     0 0    8.202000    0.508700    7.877900     1XA   0 -0.22320 -0.22320 UNCH C10    12
   3    12 1    28 1    29 1    30 1     0 0     0 0    8.622000    0.515900    6.446200     1XA   0  0.13820  0.13820 UNCH C11    13
  42     1 1     0 0     0 0     0 0     0 0     0 0    6.137800    6.551200   12.092700     1XA   0  0.40000  0.40000 UNCH H1     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.825300    4.735200    7.174700     1XA   0  0.00000  0.00000 UNCH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.678000    3.273300    6.715500     1XA   0  0.00000  0.00000 UNCH H3     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.094200    1.900800    8.052100     1XA   0  0.00000  0.00000 UNCH H4     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.239800    2.917000    6.899700     1XA   0  0.00000  0.00000 UNCH H5     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.698800    4.558500    8.639300     1XA   0  0.00000  0.00000 UNCH H6     19
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.151500    2.956300    9.133700     1XA   0  0.00000  0.00000 UNCH H7     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.259800    4.156300   10.989600     1XA   0  0.00000  0.00000 UNCH H8     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.132800    2.680900   10.591800     1XA   0  0.00000  0.00000 UNCH H9     22
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.849600    5.060800    9.261400     1XA   0  0.00000  0.00000 UNCH H10    23
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.751200    5.887900    8.154400     1XA   0  0.00000  0.00000 UNCH H11    24
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.749900    4.547200    7.572500     1XA   0  0.00000  0.00000 UNCH H12    25
  41    10 1     0 0     0 0     0 0     0 0     0 0    8.097800    2.674800   10.292300     1XA   0  0.15000  0.15000 UNCH H13    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    8.102700   -0.462900    8.353300     1XA   0  0.15000  0.15000 UNCH H14    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    9.582800    0.004200    6.336000     1XA   0  0.00000  0.00000 UNCH H15    28
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.880600   -0.009300    5.836500     1XA   0  0.00000  0.00000 UNCH H16    29
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.728800    1.533600    6.057000     1XA   0  0.00000  0.00000 UNCH H17    30
   16    [SEKPED,16,16,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    1.318600    3.479500    0.067400     1XA   0 -0.70680 -0.70680 SEKP N1      1
  25     1 1    10 1     3 1     0 0     0 0     0 0    1.151500    3.363400    1.385800     1XA   0  0.98500  0.98500 SEKP N2      2
  25     2 1     4 2     0 0     0 0     0 0     0 0    1.866000    2.443400    2.036000     1XA   0 -0.70680 -0.70680 SEKP N3      3
   2     3 2     9 1     5 1     0 0     0 0     0 0    2.657900    1.950200    1.073800     1XA   0  0.28880  0.28880 SEKP C1      4
   2     4 1    11 1     6 2     0 0     0 0     0 0    3.661700    0.969700    1.154700     1XA   0 -0.15000 -0.15000 SEKP C2      5
   2     5 2    12 1     7 1     0 0     0 0     0 0    4.296400    0.685900   -0.070400     1XA   0 -0.15000 -0.15000 SEKP C3      6
   2     6 1    13 1     8 2     0 0     0 0     0 0    3.956700    1.328900   -1.292300     1XA   0 -0.15000 -0.15000 SEKP C4      7
   2     7 2    14 1     9 1     0 0     0 0     0 0    2.952600    2.311700   -1.395200     1XA   0 -0.15000 -0.15000 SEKP C5      8
   2     1 2     4 1     8 1     0 0     0 0     0 0    2.308600    2.611300   -0.182400     1XA   0  0.28880  0.28880 SEKP C6      9
  26     2 1    16 1    15 1     0 0     0 0     0 0    0.170100    4.089200    2.040700     1XA   0 -0.86900 -0.86900 SEKP N4     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.921900    0.477900    2.082300     1XA   0  0.15000  0.15000 SEKP H1     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.087800   -0.064500   -0.083100     1XA   0  0.15000  0.15000 SEKP H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.500700    1.046700   -2.194500     1XA   0  0.15000  0.15000 SEKP H3     13
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.696000    2.798200   -2.326500     1XA   0  0.15000  0.15000 SEKP H4     14
  43    10 1     0 0     0 0     0 0     0 0     0 0   -0.198200    3.508900    2.785200     1XA   0  0.36000  0.36000 SEKP H5     15
  43    10 1     0 0     0 0     0 0     0 0     0 0   -0.587300    4.245300    1.385900     1XA   0  0.36000  0.36000 SEKP H6     16
   17    [SEKPIH,17,17,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    1.058100    0.353500    2.097000     1XA   0  0.45220  0.45220 UNCH N1      1
   2     1 1     3 2    11 1     0 0     0 0     0 0    1.306600   -0.807100    1.422800     1XA   0  0.03650  0.03650 UNCH C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    2.051300   -1.631000    2.128500     1XA   0 -0.56530 -0.56530 UNCH N2      3
   2     3 1     5 2     9 1     0 0     0 0     0 0    2.289600   -0.965700    3.308500     1XA   0  0.22720  0.22720 UNCH C2      4
   2     4 2     6 1    12 1     0 0     0 0     0 0    3.028900   -1.375400    4.428300     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     5 1     7 2    13 1     0 0     0 0     0 0    3.128700   -0.510100    5.525100     1XA   0 -0.15000 -0.15000 UNCH C4      6
   2     6 2     8 1    14 1     0 0     0 0     0 0    2.505400    0.739600    5.509900     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     7 1     9 2    15 1     0 0     0 0     0 0    1.763100    1.168300    4.403200     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     1 1     4 1     8 2     0 0     0 0     0 0    1.676700    0.286900    3.317800     1XA   0 -0.15160 -0.15160 UNCH C7      9
  26     1 1    16 1    17 1     0 0     0 0     0 0    0.289100    1.442500    1.613000     1XA   0 -0.86900 -0.86900 UNCH N3     10
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.920900   -0.991200    0.430000     1XA   0  0.15000  0.15000 UNCH H1     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.510600   -2.347000    4.434300     1XA   0  0.15000  0.15000 UNCH H2     12
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.699600   -0.818600    6.397900     1XA   0  0.15000  0.15000 UNCH H3     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.598900    1.392700    6.375600     1XA   0  0.15000  0.15000 UNCH H4     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.280100    2.139000    4.393800     1XA   0  0.15000  0.15000 UNCH H5     15
  43    10 1     0 0     0 0     0 0     0 0     0 0    0.847200    2.293600    1.591100     1XA   0  0.36000  0.36000 UNCH H6     16
  43    10 1     0 0     0 0     0 0     0 0     0 0   -0.494300    1.632400    2.234800     1XA   0  0.36000  0.36000 UNCH H7     17
   36    [SELFIY,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     3 1     9 1    15 1     0 0     0 0    1.262900    5.200400    3.751200     1XA   0  0.96040  0.96040 UNCH SI1     1
  16     1 1    36 1     0 0     0 0     0 0     0 0    2.093900    5.102400    5.181500     1XA   0 -0.69740 -0.69740 UNCH O1      2
   2     1 1     4 2     8 1     0 0     0 0     0 0   -0.240300    4.108500    3.836200     1XA   0 -0.22100 -0.22100 UNCH C1      3
   2     3 2     5 1    21 1     0 0     0 0     0 0   -0.820300    3.545700    2.682500     1XA   0 -0.15000 -0.15000 UNCH C2      4
   2     4 1     6 2    22 1     0 0     0 0     0 0   -1.950200    2.727200    2.767900     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     5 2     7 1    23 1     0 0     0 0     0 0   -2.526000    2.456900    4.005700     1XA   0 -0.15000 -0.15000 UNCH C4      6
   2     6 1     8 2    24 1     0 0     0 0     0 0   -1.974400    3.005500    5.159600     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     3 1     7 2    25 1     0 0     0 0     0 0   -0.844000    3.823500    5.076600     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     1 1    10 2    14 1     0 0     0 0     0 0    2.396200    4.615100    2.397000     1XA   0 -0.22100 -0.22100 UNCH C7      9
   2     9 2    11 1    26 1     0 0     0 0     0 0    3.025800    5.516000    1.516900     1XA   0 -0.15000 -0.15000 UNCH C8     10
   2    10 1    12 2    27 1     0 0     0 0     0 0    3.885400    5.063700    0.511200     1XA   0 -0.15000 -0.15000 UNCH C9     11
   2    11 2    13 1    28 1     0 0     0 0     0 0    4.139500    3.703400    0.366800     1XA   0 -0.15000 -0.15000 UNCH C10    12
   2    12 1    14 2    29 1     0 0     0 0     0 0    3.537400    2.792900    1.229300     1XA   0 -0.15000 -0.15000 UNCH C11    13
   2     9 1    13 2    30 1     0 0     0 0     0 0    2.678200    3.242800    2.236000     1XA   0 -0.15000 -0.15000 UNCH C12    14
   2     1 1    16 2    20 1     0 0     0 0     0 0    0.710300    6.942900    3.440100     1XA   0 -0.22100 -0.22100 UNCH C13    15
   2    15 2    17 1    31 1     0 0     0 0     0 0    1.151200    7.995700    4.265500     1XA   0 -0.15000 -0.15000 UNCH C14    16
   2    16 1    18 2    32 1     0 0     0 0     0 0    0.748200    9.314100    4.034400     1XA   0 -0.15000 -0.15000 UNCH C15    17
   2    17 2    19 1    33 1     0 0     0 0     0 0   -0.104100    9.608300    2.974500     1XA   0 -0.15000 -0.15000 UNCH C16    18
   2    18 1    20 2    34 1     0 0     0 0     0 0   -0.555100    8.585400    2.145800     1XA   0 -0.15000 -0.15000 UNCH C17    19
   2    15 1    19 2    35 1     0 0     0 0     0 0   -0.152900    7.266200    2.375200     1XA   0 -0.15000 -0.15000 UNCH C18    20
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.399900    3.735800    1.695100     1XA   0  0.15000  0.15000 UNCH H1     21
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.381100    2.302900    1.864700     1XA   0  0.15000  0.15000 UNCH H2     22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.405900    1.823000    4.070900     1XA   0  0.15000  0.15000 UNCH H3     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.424900    2.801600    6.127500     1XA   0  0.15000  0.15000 UNCH H4     24
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.441900    4.242800    5.999300     1XA   0  0.15000  0.15000 UNCH H5     25
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.860900    6.590500    1.599900     1XA   0  0.15000  0.15000 UNCH H6     26
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.357900    5.778800   -0.157500     1XA   0  0.15000  0.15000 UNCH H7     27
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.807900    3.354100   -0.415400     1XA   0  0.15000  0.15000 UNCH H8     28
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.735100    1.729600    1.120300     1XA   0  0.15000  0.15000 UNCH H9     29
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.224900    2.497900    2.890500     1XA   0  0.15000  0.15000 UNCH H10    30
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.817100    7.799500    5.106300     1XA   0  0.15000  0.15000 UNCH H11    31
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.100200   10.109300    4.686300     1XA   0  0.15000  0.15000 UNCH H12    32
  41    18 1     0 0     0 0     0 0     0 0     0 0   -0.418900   10.632800    2.796700     1XA   0  0.15000  0.15000 UNCH H13    33
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.223800    8.811200    1.319200     1XA   0  0.15000  0.15000 UNCH H14    34
  41    20 1     0 0     0 0     0 0     0 0     0 0   -0.527900    6.493400    1.705500     1XA   0  0.15000  0.15000 UNCH H15    35
  42     2 1     0 0     0 0     0 0     0 0     0 0    2.692500    4.343000    5.251000     1XA   0  0.40000  0.40000 UNCH H23    36
   28    [SEMDIX,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     4 2     3 2     0 0     0 0     0 0    0.849700    6.557000    9.163500     1XA   0  0.11230  0.11230 SEMD S1      1
  56     6 1     0 0     0 0     0 0     0 0     0 0   -1.667000    6.207900    9.815400     1XA   0 -0.34000 -0.34000 SEMD F1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.024600    5.070600    8.965600     1XA   0 -0.60000 -0.60000 SEMD O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.499500    7.408400    8.098000     1XA   0 -0.60000 -0.60000 SEMD O2      4
  32    11 1     9 1     7 1     6 1     0 0     0 0   -1.532500    8.190800    8.557500     1XA   0 -1.01200 -1.01200 SEMD N1      5
   3     1 1     2 1     5 1    13 1     0 0     0 0   -0.963100    6.761800    8.790600     1XA   0  0.93070  0.93070 SEMD C1      6
   3     5 1    15 1    14 1     8 1     0 0     0 0   -1.003100    8.675200    7.186300     1XA   0  0.50300  0.50300 SEMD C2      7
   3     7 1    18 1    17 1    16 1     0 0     0 0   -1.713100    9.919200    6.659900     1XA   0  0.00000  0.00000 SEMD C3      8
   3     5 1    20 1    19 1    10 1     0 0     0 0   -1.010900    9.150900    9.639400     1XA   0  0.50300  0.50300 SEMD C4      9
   3     9 1    23 1    22 1    21 1     0 0     0 0   -1.336100    8.755300   11.073400     1XA   0  0.00000  0.00000 SEMD C5     10
   3     5 1    25 1    24 1    12 1     0 0     0 0   -3.057300    8.096900    8.609400     1XA   0  0.50300  0.50300 SEMD C6     11
   3    11 1    28 1    27 1    26 1     0 0     0 0   -3.669500    7.196500    7.543500     1XA   0  0.00000  0.00000 SEMD C7     12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.163000    6.175300    7.887900     1XA   0  0.00000  0.00000 SEMD H1     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.104400    7.854100    6.469100     1XA   0  0.00000  0.00000 SEMD H2     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.051600    8.929200    7.291800     1XA   0  0.00000  0.00000 SEMD H3     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.641900   10.761000    7.353500     1XA   0  0.00000  0.00000 SEMD H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.242400   10.233100    5.721700     1XA   0  0.00000  0.00000 SEMD H5     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.768000    9.739100    6.439000     1XA   0  0.00000  0.00000 SEMD H6     18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.469400   10.125900    9.441900     1XA   0  0.00000  0.00000 SEMD H7     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.069400    9.271200    9.512100     1XA   0  0.00000  0.00000 SEMD H8     20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.894000    7.799300   11.361200     1XA   0  0.00000  0.00000 SEMD H9     21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.927900    9.510600   11.754300     1XA   0  0.00000  0.00000 SEMD H10    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.412500    8.714600   11.258400     1XA   0  0.00000  0.00000 SEMD H11    23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -3.347500    7.721200    9.595400     1XA   0  0.00000  0.00000 SEMD H12    24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -3.452500    9.114900    8.523700     1XA   0  0.00000  0.00000 SEMD H13    25
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.393900    6.148000    7.687600     1XA   0  0.00000  0.00000 SEMD H14    26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.393000    7.490400    6.528400     1XA   0  0.00000  0.00000 SEMD H15    27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.761700    7.249400    7.610000     1XA   0  0.00000  0.00000 SEMD H16    28
   27    [SEMXOX,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    16 1    17 1     0 0     0 0     0 0     0 0    2.544400    2.669800   10.418100     1XA   0 -0.43000 -0.43000 SEMX O1      1
  15    16 2     0 0     0 0     0 0     0 0     0 0    1.154700    0.958700   11.040100     1XA   0 -0.57000 -0.57000 SEMX O2      2
  25     4 1    13 1    14 1     0 0     0 0     0 0    1.627200   -0.875800    7.305500     1XA   0 -0.15800 -0.15800 SEMX N1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    0.764700   -1.967200    7.384100     1XA   0 -0.04200 -0.04200 SEMX N2      4
  25     4 2     6 1     0 0     0 0     0 0     0 0    0.141900   -1.913400    8.496400     1XA   0 -0.04200 -0.04200 SEMX N3      5
  25     5 1    14 1    24 1     0 0     0 0     0 0    0.479100   -0.742400    9.103400     1XA   0 -0.45800 -0.45800 SEMX N4      6
  24    18 3     0 0     0 0     0 0     0 0     0 0    4.337700    1.804600    7.685900     1XA   0 -0.55710 -0.55710 SEMX N5      7
   2     9 2    13 1    19 1     0 0     0 0     0 0    2.477500   -1.412900    5.084100     1XA   0 -0.15000 -0.15000 SEMX C1      8
   2     8 2    10 1    20 1     0 0     0 0     0 0    2.807800   -1.057600    3.773900     1XA   0 -0.15000 -0.15000 SEMX C2      9
   2     9 1    11 2    21 1     0 0     0 0     0 0    2.607600    0.248400    3.337200     1XA   0 -0.15000 -0.15000 SEMX C3     10
   2    10 2    12 1    22 1     0 0     0 0     0 0    2.069900    1.193900    4.206400     1XA   0 -0.15000 -0.15000 SEMX C4     11
   2    11 1    13 2    23 1     0 0     0 0     0 0    1.739700    0.836100    5.517600     1XA   0 -0.15000 -0.15000 SEMX C5     12
   2     3 1     8 1    12 2     0 0     0 0     0 0    1.952500   -0.469900    5.985800     1XA   0  0.10000  0.10000 SEMX C6     13
   2     3 1     6 1    15 2     0 0     0 0     0 0    1.506000   -0.119400    8.449700     1XA   0  0.20000  0.20000 SEMX C7     14
   2    14 2    16 1    18 1     0 0     0 0     0 0    2.252500    0.905200    8.910600     1XA   0  0.07940  0.07940 SEMX C8     15
   2     1 1     2 2    15 1     0 0     0 0     0 0    1.911600    1.483600   10.232700     1XA   0  0.70560  0.70560 SEMX C9     16
   3     1 1    25 1    26 1    27 1     0 0     0 0    2.272700    3.297800   11.673500     1XA   0  0.28000  0.28000 SEMX C10    17
   1     7 3    15 1     0 0     0 0     0 0     0 0    3.395500    1.395700    8.227200     1XA   0  0.49210  0.49210 SEMX C11    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.644300   -2.437700    5.409600     1XA   0  0.15000  0.15000 SEMX H1     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.221800   -1.801200    3.098000     1XA   0  0.15000  0.15000 SEMX H2     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.865100    0.528200    2.319000     1XA   0  0.15000  0.15000 SEMX H3     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.901500    2.211600    3.863200     1XA   0  0.15000  0.15000 SEMX H4     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.287200    1.591000    6.153700     1XA   0  0.15000  0.15000 SEMX H5     23
  43     6 1     0 0     0 0     0 0     0 0     0 0    0.370200   -0.621900   10.110300     1XA   0  0.40000  0.40000 SEMX H6     24
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.206500    3.528600   11.762200     1XA   0  0.00000  0.00000 SEMX H7     25
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.602400    2.659900   12.499400     1XA   0  0.00000  0.00000 SEMX H8     26
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.835300    4.234600   11.712200     1XA   0  0.00000  0.00000 SEMX H9     27
   26    [SETHAA,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    10 1     7 1     4 2     3 2     0 0     0 0   -3.098300    7.494200   -2.352800     1XA   0  1.21180  1.21180 SETH S1      1
  49     9 1     8 1     6 2     5 2     0 0     0 0   -1.212300    5.371900   -0.586100     1XA   0  1.21180  1.21180 SETH S2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -3.294700    7.733300   -3.767400     1XA   0 -0.65000 -0.65000 SETH O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -3.855400    8.240200   -1.367700     1XA   0 -0.65000 -0.65000 SETH O2      4
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.784000    4.315000   -1.484700     1XA   0 -0.65000 -0.65000 SETH O3      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.890100    5.314700    0.826500     1XA   0 -0.65000 -0.65000 SETH O4      6
   3     1 1    19 1    18 1     8 1     0 0     0 0   -3.428000    5.782300   -2.063000     1XA   0  0.10520  0.10520 SETH C1      7
   3     2 1     7 1    21 1    20 1     0 0     0 0   -2.977100    5.395900   -0.681100     1XA   0  0.10520  0.10520 SETH C2      8
   2     2 1    11 1    10 2     0 0     0 0     0 0   -0.703800    6.881000   -1.247900     1XA   0 -0.04540 -0.04540 SETH C3      9
   2     1 1     9 2    17 1     0 0     0 0     0 0   -1.431400    7.713600   -1.999300     1XA   0 -0.16700 -0.16700 SETH C4     10
   2     9 1    16 1    12 2     0 0     0 0     0 0    0.710900    7.133200   -0.967700     1XA   0  0.02840  0.02840 SETH C5     11
   2    11 2    22 1    13 1     0 0     0 0     0 0    1.712700    6.527800   -1.739100     1XA   0 -0.15000 -0.15000 SETH C6     12
   2    12 1    23 1    14 2     0 0     0 0     0 0    3.058200    6.804600   -1.490000     1XA   0 -0.15000 -0.15000 SETH C7     13
   2    13 2    24 1    15 1     0 0     0 0     0 0    3.412400    7.693300   -0.476600     1XA   0 -0.15000 -0.15000 SETH C8     14
   2    14 1    25 1    16 2     0 0     0 0     0 0    2.423200    8.307500    0.289200     1XA   0 -0.15000 -0.15000 SETH C9     15
   2    11 1    15 2    26 1     0 0     0 0     0 0    1.076600    8.033000    0.043100     1XA   0 -0.15000 -0.15000 SETH C10    16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.996400    8.620800   -2.401700     1XA   0  0.15000  0.15000 SETH H1     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.935600    5.202100   -2.849400     1XA   0  0.00000  0.00000 SETH H2     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -4.509800    5.649600   -2.165700     1XA   0  0.00000  0.00000 SETH H3     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.318200    4.385100   -0.434900     1XA   0  0.00000  0.00000 SETH H4     20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.348900    6.076800    0.090900     1XA   0  0.00000  0.00000 SETH H5     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.458900    5.828800   -2.534400     1XA   0  0.15000  0.15000 SETH H6     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.830700    6.323500   -2.085000     1XA   0  0.15000  0.15000 SETH H7     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.460900    7.904600   -0.281000     1XA   0  0.15000  0.15000 SETH H8     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.701000    8.997500    1.082300     1XA   0  0.15000  0.15000 SETH H9     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.320500    8.518900    0.656800     1XA   0  0.15000  0.15000 SETH H10    26
   26    [SETLIM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     6 1     0 0     0 0     0 0     0 0    9.555400    1.986300    1.397300     1XA   0 -0.23000 -0.23000 UNCH S1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0    8.343800    0.945500    2.651400     1XA   0 -0.14100 -0.14100 UNCH S2      2
   2     2 1     4 1     5 2     0 0     0 0     0 0    7.474500    0.094700    1.368800     1XA   0  0.64100  0.64100 UNCH C1      3
  25     3 1    15 1    21 1     0 0     0 0     0 0    6.692500   -0.977900    1.703700     1XA   0 -0.55000 -0.55000 UNCH N1      4
  25     3 2     6 1     0 0     0 0     0 0     0 0    7.624500    0.433800    0.125300     1XA   0 -0.69600 -0.69600 UNCH N2      5
   3     1 1     5 1     7 1    11 1     0 0     0 0    8.508300    1.648900   -0.081500     1XA   0  0.47600  0.47600 UNCH C2      6
   3     6 1     8 1     9 1    10 1     0 0     0 0    7.653800    2.877900   -0.409500     1XA   0  1.02000  1.02000 UNCH C3      7
  56     7 1     0 0     0 0     0 0     0 0     0 0    8.385900    3.997900   -0.602900     1XA   0 -0.34000 -0.34000 UNCH F1      8
  56     7 1     0 0     0 0     0 0     0 0     0 0    6.784000    3.151500    0.600300     1XA   0 -0.34000 -0.34000 UNCH F2      9
  56     7 1     0 0     0 0     0 0     0 0     0 0    6.897000    2.701400   -1.517700     1XA   0 -0.34000 -0.34000 UNCH F3     10
   3     6 1    12 1    13 1    14 1     0 0     0 0    9.404900    1.457000   -1.305900     1XA   0  1.02000  1.02000 UNCH C4     11
  56    11 1     0 0     0 0     0 0     0 0     0 0   10.198100    2.524900   -1.552300     1XA   0 -0.34000 -0.34000 UNCH F4     12
  56    11 1     0 0     0 0     0 0     0 0     0 0   10.230400    0.388700   -1.148400     1XA   0 -0.34000 -0.34000 UNCH F5     13
  56    11 1     0 0     0 0     0 0     0 0     0 0    8.695300    1.223700   -2.435100     1XA   0 -0.34000 -0.34000 UNCH F6     14
   2     4 1    16 2    20 1     0 0     0 0     0 0    5.676000   -0.961500    2.689400     1XA   0  0.10000  0.10000 UNCH C5     15
   2    15 2    17 1    22 1     0 0     0 0     0 0    5.268100   -2.184400    3.240300     1XA   0 -0.15000 -0.15000 UNCH C6     16
   2    16 1    18 2    23 1     0 0     0 0     0 0    4.233200   -2.238800    4.176500     1XA   0 -0.15000 -0.15000 UNCH C7     17
   2    17 2    19 1    24 1     0 0     0 0     0 0    3.579400   -1.070600    4.558900     1XA   0 -0.15000 -0.15000 UNCH C8     18
   2    18 1    20 2    25 1     0 0     0 0     0 0    3.955200    0.148500    3.999700     1XA   0 -0.15000 -0.15000 UNCH C9     19
   2    15 1    19 2    26 1     0 0     0 0     0 0    4.991400    0.202000    3.063200     1XA   0 -0.15000 -0.15000 UNCH C10    20
  43     4 1     0 0     0 0     0 0     0 0     0 0    6.322800   -1.423200    0.867200     1XA   0  0.40000  0.40000 UNCH H1     21
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.769400   -3.106100    2.953400     1XA   0  0.15000  0.15000 UNCH H2     22
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.938600   -3.192900    4.606100     1XA   0  0.15000  0.15000 UNCH H3     23
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.773500   -1.110300    5.287400     1XA   0  0.15000  0.15000 UNCH H4     24
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.437100    1.060300    4.287100     1XA   0  0.15000  0.15000 UNCH H5     25
  41    20 1     0 0     0 0     0 0     0 0     0 0    5.238800    1.166200    2.626200     1XA   0  0.15000  0.15000 UNCH H6     26
   15    [SEYVUN,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    10 1     9 1     2 1     0 0     0 0     0 0   10.255300   -2.817300    3.116800     1XA   0  0.29960  0.29960 SEYV N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   10.880100   -3.987100    3.306700     1XA   0 -0.70680 -0.70680 SEYV N2      2
   2     2 2    11 1     4 1     0 0     0 0     0 0    9.954300   -4.905300    3.028500     1XA   0  0.13880  0.13880 SEYV C1      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    8.723000   -4.325200    2.656400     1XA   0  0.00000  0.00000 SEYV C2      4
   2     4 2    12 1     6 1     0 0     0 0     0 0    7.458100   -4.789000    2.275400     1XA   0 -0.15000 -0.15000 SEYV C3      5
   2     5 1    13 1     7 2     0 0     0 0     0 0    6.491200   -3.833000    1.982600     1XA   0  0.21100  0.21100 SEYV C4      6
  31     6 2    14 1     8 1     0 0     0 0     0 0    6.769700   -2.523200    2.065000     1XA   0 -0.17900 -0.17900 SEYV N3      7
   2     7 1    15 1     9 2     0 0     0 0     0 0    7.963200   -2.030900    2.424400     1XA   0  0.21100  0.21100 SEYV C5      8
   2     1 1     4 1     8 2     0 0     0 0     0 0    8.948300   -2.954400    2.722700     1XA   0 -0.15160 -0.15160 SEYV C6      9
  43     1 1     0 0     0 0     0 0     0 0     0 0   10.789300   -1.967300    3.276800     1XA   0  0.27000  0.27000 SEYV H1     10
  41     3 1     0 0     0 0     0 0     0 0     0 0   10.216100   -5.954200    3.108800     1XA   0  0.15000  0.15000 SEYV H2     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.238500   -5.851400    2.210500     1XA   0  0.15000  0.15000 SEYV H3     12
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.483000   -4.098200    1.678800     1XA   0  0.15000  0.15000 SEYV H4     13
  44     7 1     0 0     0 0     0 0     0 0     0 0    6.024500   -1.860800    1.839400     1XA   0  0.45700  0.45700 SEYV H5     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.086500   -0.954200    2.460300     1XA   0  0.15000  0.15000 SEYV H6     15
   32    [SEYWUO,32,32,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    2.631200   10.585700    6.591200     1XA   0 -0.38000 -0.38000 SEYW S1      1
 201     9 1     3 1     0 0     0 0     0 0     0 0    2.152800    7.908200    6.915100     1XA   0 -0.17900 -0.17900 SEYW N1      2
  31     2 1    12 2    10 1     0 0     0 0     0 0    1.272900    8.225900    7.972100     1XA   0 -0.83640 -0.83640 SEYW N2      3
  25    17 1    11 1    10 1     0 0     0 0     0 0   -0.662900    8.664400    8.945100     1XA   0 -0.73010 -0.73010 SEYW N3      4
  25    16 1    15 1    12 1     0 0     0 0     0 0    2.774700    8.209800    9.872900     1XA   0 -0.83340 -0.83340 SEYW N4      5
  15    10 2     0 0     0 0     0 0     0 0     0 0   -0.688000    8.267600    6.666100     1XA   0 -0.57000 -0.57000 SEYW O1      6
  16     9 1     8 1     0 0     0 0     0 0     0 0    2.403900    8.778800    4.798700     1XA   0 -0.43000 -0.43000 SEYW O2      7
   3     7 1    20 1    19 1    18 1     0 0     0 0    1.999000    7.517400    4.239200     1XA   0  0.28000  0.28000 SEYW C1      8
   2     1 2     2 1     7 1     0 0     0 0     0 0    2.336800    8.992000    6.145600     1XA   0  0.31000  0.31000 SEYW C2      9
   2     3 1     4 1     6 2     0 0     0 0     0 0   -0.126300    8.393600    7.734000     1XA   0  1.01100  1.01100 SEYW C3     10
   3     4 1    14 1    13 1    12 1     0 0     0 0    0.323300    8.904400    9.981000     1XA   0  0.40510  0.40510 SEYW C4     11
   2     3 2     5 1    11 1     0 0     0 0     0 0    1.586200    8.409100    9.264500     1XA   0  0.60380  0.60380 SEYW C5     12
   3    11 1    23 1    22 1    21 1     0 0     0 0    0.365400   10.407900   10.259700     1XA   0  0.00000  0.00000 SEYW C6     13
   3    11 1    26 1    25 1    24 1     0 0     0 0   -0.066500    8.082900   11.205000     1XA   0  0.00000  0.00000 SEYW C7     14
   3     5 1    29 1    28 1    27 1     0 0     0 0    3.061000    8.484000   11.285400     1XA   0  0.48950  0.48950 SEYW C8     15
   3     5 1    32 1    31 1    30 1     0 0     0 0    3.904900    7.641700    9.109500     1XA   0  0.48950  0.48950 SEYW C9     16
  43     4 1     0 0     0 0     0 0     0 0     0 0   -1.624900    8.965300    8.973200     1XA   0  0.37000  0.37000 SEYW H1     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.982600    7.627500    3.151300     1XA   0  0.00000  0.00000 SEYW H2     18
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.724700    6.740400    4.496600     1XA   0  0.00000  0.00000 SEYW H3     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.992100    7.247700    4.571100     1XA   0  0.00000  0.00000 SEYW H4     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.616800   10.769700   10.586500     1XA   0  0.00000  0.00000 SEYW H5     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.083900   10.676100   11.036000     1XA   0  0.00000  0.00000 SEYW H6     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.634300   10.972500    9.360100     1XA   0  0.00000  0.00000 SEYW H7     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.105500    8.281100   11.494500     1XA   0  0.00000  0.00000 SEYW H8     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.552100    8.308900   12.076400     1XA   0  0.00000  0.00000 SEYW H9     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.018000    7.008900   11.003100     1XA   0  0.00000  0.00000 SEYW H10    26
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.127500    8.692200   11.421700     1XA   0  0.00000  0.00000 SEYW H11    27
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.795900    7.607400   11.882400     1XA   0  0.00000  0.00000 SEYW H12    28
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.527800    9.362100   11.641500     1XA   0  0.00000  0.00000 SEYW H13    29
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.717600    7.363700    9.789700     1XA   0  0.00000  0.00000 SEYW H14    30
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.299100    8.384700    8.413300     1XA   0  0.00000  0.00000 SEYW H15    31
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.597800    6.719700    8.608800     1XA   0  0.00000  0.00000 SEYW H16    32
   19    [SEZMEP,19,19,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    6.871600   14.199200   -2.701900     1XA   0 -0.22730 -0.22730 UNCH CL1     1
  57    11 1     0 0     0 0     0 0     0 0     0 0    8.366000   14.095400    0.433400     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    11 1     0 0     0 0     0 0     0 0     0 0    5.561100   13.355400    0.305100     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  57    14 1     0 0     0 0     0 0     0 0     0 0    5.213000   10.119700    1.144900     1XA   0 -0.29000 -0.29000 UNCH CL4     4
  57    14 1     0 0     0 0     0 0     0 0     0 0    7.894800    9.052700    1.600100     1XA   0 -0.29000 -0.29000 UNCH CL5     5
  57    16 1     0 0     0 0     0 0     0 0     0 0    6.657000    7.779800   -1.073600     1XA   0 -0.14000 -0.14000 UNCH CL6     6
  57    16 1     0 0     0 0     0 0     0 0     0 0    7.594400    9.453900   -3.228700     1XA   0 -0.14000 -0.14000 UNCH CL7     7
  16    10 1    13 1     0 0     0 0     0 0     0 0    8.563300   12.254300   -1.858300     1XA   0 -0.29600 -0.29600 UNCH O1      8
  16    12 1    17 1     0 0     0 0     0 0     0 0    7.017400   12.071100    2.645100     1XA   0 -0.68000 -0.68000 UNCH O2      9
   3     8 1    11 1    13 1    15 1     0 0     0 0    7.439300   11.898700   -1.033900     1XA   0  0.09300  0.09300 UNCH C1     10
   3     2 1     3 1    10 1    12 1     0 0     0 0    7.237300   12.726400    0.231900     1XA   0  0.67500  0.67500 UNCH C2     11
   3     9 1    11 1    14 1    18 1     0 0     0 0    7.510700   11.702300    1.350500     1XA   0  0.28000  0.28000 UNCH C3     12
   3     1 1     8 1    10 1    19 1     0 0     0 0    7.269400   12.527800   -2.407200     1XA   0  0.27530  0.27530 UNCH C4     13
   3     4 1     5 1    12 1    15 1     0 0     0 0    6.951400   10.356800    0.803500     1XA   0  0.71820  0.71820 UNCH C5     14
   2    10 1    14 1    16 2     0 0     0 0     0 0    7.171600   10.439900   -0.719500     1XA   0 -0.17820 -0.17820 UNCH C6     15
   2     6 1     7 1    15 2     0 0     0 0     0 0    7.151500    9.374900   -1.554600     1XA   0  0.28000  0.28000 UNCH C7     16
  42     9 1     0 0     0 0     0 0     0 0     0 0    7.321600   12.976500    2.845500     1XA   0  0.40000  0.40000 UNCH H1     17
  41    12 1     0 0     0 0     0 0     0 0     0 0    8.601400   11.601700    1.460200     1XA   0  0.00000  0.00000 UNCH H2     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.920500   11.950700   -3.246900     1XA   0  0.10000  0.10000 UNCH H3     19
   26    [SICNUN,26,26,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   -0.103400    0.483700    7.784200     1XA   0  0.10000  0.10000 UNCH C1      1
   2     1 1     3 2     8 1     0 0     0 0     0 0   -1.454900    0.834600    8.009900     1XA   0  0.13300  0.13300 UNCH C2      2
   2     2 2     4 1    21 1     0 0     0 0     0 0   -2.514100    0.182800    7.350400     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 1     5 2    11 1     0 0     0 0     0 0   -2.225200   -0.851400    6.454900     1XA   0  0.13300  0.13300 UNCH C4      4
   2     4 2     6 1    22 1     0 0     0 0     0 0   -0.901500   -1.238900    6.224000     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 2     5 1    23 1     0 0     0 0     0 0    0.139800   -0.578200    6.886400     1XA   0 -0.15000 -0.15000 UNCH C6      6
  25     1 1    14 1    17 1     0 0     0 0     0 0    1.030300    1.085700    8.357500     1XA   0 -0.47310 -0.47310 UNCH N1      7
  31     2 1     9 1    10 2     0 0     0 0     0 0   -1.820900    1.857200    8.985700     1XA   0  0.90700  0.90700 UNCH N2      8
  18     8 1     0 0     0 0     0 0     0 0     0 0   -2.757900    2.611500    8.697300     1XA   0 -0.52000 -0.52000 UNCH O1      9
  15     8 2     0 0     0 0     0 0     0 0     0 0   -1.193600    1.869600   10.053200     1XA   0 -0.52000 -0.52000 UNCH O2     10
  31     4 1    12 1    13 2     0 0     0 0     0 0   -3.319300   -1.547200    5.763700     1XA   0  0.90700  0.90700 UNCH N3     11
  18    11 1     0 0     0 0     0 0     0 0     0 0   -3.014800   -2.409000    4.928600     1XA   0 -0.52000 -0.52000 UNCH O3     12
  15    11 2     0 0     0 0     0 0     0 0     0 0   -4.477800   -1.234700    6.068200     1XA   0 -0.52000 -0.52000 UNCH O4     13
  31     7 1    15 1    16 2     0 0     0 0     0 0    1.242300    2.423800    8.103300     1XA   0  1.04400  1.04400 UNCH N4     14
  18    14 1     0 0     0 0     0 0     0 0     0 0    0.607600    2.930700    7.173300     1XA   0 -0.52000 -0.52000 UNCH O5     15
  15    14 2     0 0     0 0     0 0     0 0     0 0    2.064700    2.996600    8.822200     1XA   0 -0.52000 -0.52000 UNCH O6     16
   3     7 1    18 1    24 1    25 1     0 0     0 0    1.548100    0.534400    9.610400     1XA   0  0.43010  0.43010 UNCH C7     17
   2    17 1    19 1    20 2     0 0     0 0     0 0    3.032200    0.241700    9.475200     1XA   0  0.65900  0.65900 UNCH C8     18
  16    18 1    26 1     0 0     0 0     0 0     0 0    3.641600    0.082900   10.668200     1XA   0 -0.65000 -0.65000 UNCH O7     19
  15    18 2     0 0     0 0     0 0     0 0     0 0    3.658200    0.094300    8.437000     1XA   0 -0.57000 -0.57000 UNCH O8     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -3.545400    0.478800    7.543400     1XA   0  0.15000  0.15000 UNCH H1     21
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.659200   -2.042700    5.529400     1XA   0  0.15000  0.15000 UNCH H2     22
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.167300   -0.881500    6.675200     1XA   0  0.15000  0.15000 UNCH H3     23
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.060400   -0.416900    9.857900     1XA   0  0.00000  0.00000 UNCH H4     24
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.386200    1.221000   10.449900     1XA   0  0.00000  0.00000 UNCH H5     25
  42    19 1     0 0     0 0     0 0     0 0     0 0    4.584400   -0.076200   10.445300     1XA   0  0.50000  0.50000 UNCH H6     26
   26    [SICPEZ,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1     7 1     0 0     0 0     0 0     0 0    4.488600    2.122000    0.946300     1XA   0 -0.08000 -0.08000 UNCH S1      1
  16    15 1    16 1     0 0     0 0     0 0     0 0    3.708500   -1.643000    3.869300     1XA   0 -0.53250 -0.53250 UNCH O1      2
  25     8 2    10 1     0 0     0 0     0 0     0 0    5.622200   -0.124200    2.576400     1XA   0 -0.62900 -0.62900 UNCH N1      3
   2     1 1     5 2     8 1     0 0     0 0     0 0    5.358100    0.752400    0.374800     1XA   0 -0.04500 -0.04500 UNCH C1      4
   2     4 2     6 1    17 1     0 0     0 0     0 0    5.612800    0.867900   -0.981700     1XA   0 -0.15000 -0.15000 UNCH C2      5
   2     5 1     7 2    18 1     0 0     0 0     0 0    5.091900    2.071100   -1.543100     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     1 1     6 2    19 1     0 0     0 0     0 0    4.454900    2.843600   -0.600600     1XA   0 -0.11000 -0.11000 UNCH C4      7
   2     3 2     4 1     9 1     0 0     0 0     0 0    5.722900   -0.326900    1.292600     1XA   0  0.47400  0.47400 UNCH C5      8
   3     8 1    20 1    21 1    22 1     0 0     0 0    6.237200   -1.616600    0.673900     1XA   0  0.06100  0.06100 UNCH C6      9
   2     3 1    11 1    15 2     0 0     0 0     0 0    6.011600   -1.119300    3.486800     1XA   0  0.17900  0.17900 UNCH C7     10
   2    10 1    12 2    23 1     0 0     0 0     0 0    7.352600   -1.335500    3.808400     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 2    13 1    24 1     0 0     0 0     0 0    7.701700   -2.334100    4.722500     1XA   0 -0.15000 -0.15000 UNCH C9     12
   2    12 1    14 2    25 1     0 0     0 0     0 0    6.710000   -3.110200    5.328800     1XA   0 -0.15000 -0.15000 UNCH C10    13
   2    13 2    15 1    26 1     0 0     0 0     0 0    5.365600   -2.883200    5.034900     1XA   0 -0.15000 -0.15000 UNCH C11    14
   2     2 1    10 2    14 1     0 0     0 0     0 0    5.030900   -1.884900    4.129500     1XA   0  0.08250  0.08250 UNCH C12    15
  42     2 1     0 0     0 0     0 0     0 0     0 0    3.715500   -0.817400    3.342600     1XA   0  0.45000  0.45000 UNCH H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.155800    0.130300   -1.560100     1XA   0  0.15000  0.15000 UNCH H2     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.182800    2.355600   -2.584400     1XA   0  0.15000  0.15000 UNCH H3     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.971700    3.800600   -0.743000     1XA   0  0.15000  0.15000 UNCH H4     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.045900   -2.481800    1.312300     1XA   0  0.00000  0.00000 UNCH H5     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.314600   -1.526700    0.506300     1XA   0  0.00000  0.00000 UNCH H6     21
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.743100   -1.813600   -0.281700     1XA   0  0.00000  0.00000 UNCH H7     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    8.125100   -0.724900    3.350500     1XA   0  0.15000  0.15000 UNCH H8     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    8.747400   -2.502500    4.967800     1XA   0  0.15000  0.15000 UNCH H9     24
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.984600   -3.883600    6.041800     1XA   0  0.15000  0.15000 UNCH H10    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.586900   -3.467800    5.514600     1XA   0  0.15000  0.15000 UNCH H11    26
   22    [SICSEC,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     5 2     2 1     0 0     0 0     0 0     0 0    0.564500   16.395500    2.481900     1XA   0 -0.70680 -0.70680 SICS N1      1
  25     1 1    10 1     3 1     0 0     0 0     0 0    0.704600   15.212100    3.139500     1XA   0  0.85900  0.85900 SICS N2      2
  25     2 1     4 2     0 0     0 0     0 0     0 0    1.968200   14.739300    3.319000     1XA   0 -0.70680 -0.70680 SICS N3      3
   2     3 2     6 1     5 1     0 0     0 0     0 0    2.700500   15.685100    2.735300     1XA   0  0.54480  0.54480 SICS C1      4
   2     1 2     4 1     9 1     0 0     0 0     0 0    1.829500   16.712900    2.215800     1XA   0  0.54480  0.54480 SICS C2      5
  25     4 1     7 2     0 0     0 0     0 0     0 0    4.059200   15.710500    2.627400     1XA   0 -0.56600 -0.56600 SICS N4      6
   2     6 2    16 1     8 1     0 0     0 0     0 0    4.470700   16.828100    1.968900     1XA   0  0.16000  0.16000 SICS C3      7
   2     7 1    17 1     9 2     0 0     0 0     0 0    3.625300   17.825500    1.464800     1XA   0  0.16000  0.16000 SICS C4      8
  25     5 1     8 2     0 0     0 0     0 0     0 0    2.267800   17.824100    1.559100     1XA   0 -0.56600 -0.56600 SICS N5      9
   2     2 1    15 1    11 2     0 0     0 0     0 0   -0.426500   14.496600    3.620800     1XA   0 -0.02300 -0.02300 SICS C5     10
   2    10 2    18 1    12 1     0 0     0 0     0 0   -1.718600   15.005900    3.422700     1XA   0 -0.15000 -0.15000 SICS C6     11
   2    11 1    19 1    13 2     0 0     0 0     0 0   -2.826300   14.300100    3.896900     1XA   0 -0.15000 -0.15000 SICS C7     12
   2    12 2    20 1    14 1     0 0     0 0     0 0   -2.650800   13.089800    4.567200     1XA   0 -0.15000 -0.15000 SICS C8     13
   2    13 1    21 1    15 2     0 0     0 0     0 0   -1.368200   12.579700    4.766500     1XA   0 -0.15000 -0.15000 SICS C9     14
   2    10 1    14 2    22 1     0 0     0 0     0 0   -0.254700   13.278700    4.295600     1XA   0 -0.15000 -0.15000 SICS C10    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.547700   16.913300    1.846700     1XA   0  0.15000  0.15000 SICS H1     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.044700   18.686600    0.950400     1XA   0  0.15000  0.15000 SICS H2     17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.880100   15.948400    2.902400     1XA   0  0.15000  0.15000 SICS H3     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.827500   14.695500    3.742900     1XA   0  0.15000  0.15000 SICS H4     19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.515500   12.542900    4.935200     1XA   0  0.15000  0.15000 SICS H5     20
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.234200   11.635800    5.289400     1XA   0  0.15000  0.15000 SICS H6     21
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.736600   12.861100    4.462800     1XA   0  0.15000  0.15000 SICS H7     22
   20    [SIDFIU,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  59     5 1     0 0     0 0     0 0     0 0     0 0    1.608900   -0.184500    4.088700     1XA   0 -0.09000 -0.09000 UNCH I1      1
  24     8 3     0 0     0 0     0 0     0 0     0 0    4.891000    4.083900    7.039200     1XA   0 -0.55710 -0.55710 UNCH N1      2
  24     9 3     0 0     0 0     0 0     0 0     0 0    1.023700    3.307400    5.172400     1XA   0 -0.55710 -0.55710 UNCH N2      3
   2     5 1     7 2    11 1     0 0     0 0     0 0    3.388700    1.002000    6.426100     1XA   0  0.00000  0.00000 UNCH C1      4
   2     1 1     4 1     6 2     0 0     0 0     0 0    2.494700   -0.101000    5.971500     1XA   0  0.09000  0.09000 UNCH C2      5
   2     5 2    10 1    12 1     0 0     0 0     0 0    2.419400   -1.204900    6.749700     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     4 2     8 1     9 1     0 0     0 0     0 0    3.179200    2.328800    6.210300     1XA   0  0.13000  0.13000 UNCH C4      7
   1     2 3     7 1     0 0     0 0     0 0     0 0    4.112300    3.310100    6.663900     1XA   0  0.49210  0.49210 UNCH C5      8
   1     3 3     7 1     0 0     0 0     0 0     0 0    1.991800    2.853600    5.623200     1XA   0  0.49210  0.49210 UNCH C6      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.832100   -2.068600    6.443000     1XA   0  0.15000  0.15000 UNCH H1     10
   2     4 1    13 2    14 1     0 0     0 0     0 0    4.582500    0.551400    7.184400     1XA   0 -0.15000 -0.15000 UNCH C3B    11
   2     6 1    13 1    15 2     0 0     0 0     0 0    3.216800   -1.288600    7.998800     1XA   0  0.00000  0.00000 UNCH C1B    12
   2    11 2    12 1    16 1     0 0     0 0     0 0    4.517500   -0.562000    7.949800     1XA   0  0.09000  0.09000 UNCH C2B    13
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.518900    1.092300    7.059000     1XA   0  0.15000  0.15000 UNCH H1B    14
   2    12 2    17 1    18 1     0 0     0 0     0 0    2.735900   -1.976800    9.069400     1XA   0  0.13000  0.13000 UNCH C4B    15
  59    13 1     0 0     0 0     0 0     0 0     0 0    6.302000   -1.309800    8.720100     1XA   0 -0.09000 -0.09000 UNCH I1B    16
   1    15 1    19 3     0 0     0 0     0 0     0 0    1.486200   -2.665300    9.007700     1XA   0  0.49210  0.49210 UNCH C5B    17
   1    15 1    20 3     0 0     0 0     0 0     0 0    3.364900   -1.985100   10.347800     1XA   0  0.49210  0.49210 UNCH C6B    18
  24    17 3     0 0     0 0     0 0     0 0     0 0    0.470400   -3.219700    8.925900     1XA   0 -0.55710 -0.55710 UNCH N1B    19
  24    18 3     0 0     0 0     0 0     0 0     0 0    3.843300   -1.985800   11.404900     1XA   0 -0.55710 -0.55710 UNCH N2B    20
   38    [SIDRUS,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    15 1    13 1     4 2     2 2     0 0     0 0    1.505100    8.492500    7.706900     1XA   0  0.73490  0.73490 SIDR S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.055400    7.368900    6.946200     1XA   0 -0.65000 -0.65000 SIDR O1      2
  31    14 1     8 2     5 1     0 0     0 0     0 0    3.369900    8.838900    4.250000     1XA   0 -0.45700 -0.45700 SIDR N1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.501400    9.469500    8.145800     1XA   0 -0.65000 -0.65000 SIDR O2      4
  25     3 1     6 2     0 0     0 0     0 0     0 0    4.666800    8.880900    4.631100     1XA   0  0.04300  0.04300 SIDR N2      5
  25     5 2     7 1     0 0     0 0     0 0     0 0    4.846200    9.953300    5.287200     1XA   0  0.04300  0.04300 SIDR N3      6
  25     6 1    16 1     8 1     0 0     0 0     0 0    3.662900   10.614400    5.346400     1XA   0 -0.45700 -0.45700 SIDR N4      7
   2     3 2     7 1     9 1     0 0     0 0     0 0    2.749500    9.977100    4.597700     1XA   0  0.65600  0.65600 SIDR C1      8
   3     8 1    20 1    11 1    10 1     0 0     0 0    1.333100   10.385200    4.218500     1XA   0  0.39000  0.39000 SIDR C2      9
   3     9 1    19 1    18 1    17 1     0 0     0 0    1.141900   11.641900    3.329700     1XA   0  0.00000  0.00000 SIDR C3     10
  25     9 1    12 2     0 0     0 0     0 0     0 0    0.557100   10.464500    5.464000     1XA   0 -0.24600 -0.24600 SIDR N5     11
  25    11 2    13 1     0 0     0 0     0 0     0 0    0.259100    9.311300    5.827700     1XA   0 -0.43100 -0.43100 SIDR N6     12
 201     1 1    12 1     0 0     0 0     0 0     0 0    0.134500    9.123600    7.150300     1XA   0 -0.10910 -0.10910 SIDR N7     13
   3     3 1    23 1    22 1    21 1     0 0     0 0    2.814600    7.579300    3.825900     1XA   0  0.51400  0.51400 SIDR C4     14
   3     1 1    26 1    25 1    24 1     0 0     0 0    0.913900    7.758200    9.216800     1XA   0  0.10520  0.10520 SIDR C5     15
   3     7 1    29 1    28 1    27 1     0 0     0 0    3.519900   11.626100    6.363400     1XA   0  0.51400  0.51400 SIDR C6     16
   3    10 1    32 1    31 1    30 1     0 0     0 0   -0.344700   11.756900    2.928700     1XA   0  0.00000  0.00000 SIDR C7     17
   3    10 1    35 1    34 1    33 1     0 0     0 0    1.974700   11.485200    2.041500     1XA   0  0.00000  0.00000 SIDR C8     18
   3    10 1    38 1    37 1    36 1     0 0     0 0    1.555100   12.949800    4.017900     1XA   0  0.00000  0.00000 SIDR C9     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.978500    9.532000    3.621900     1XA   0  0.00000  0.00000 SIDR H1     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.811300    7.447500    4.235700     1XA   0  0.00000  0.00000 SIDR H2     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.442800    6.749400    4.162300     1XA   0  0.00000  0.00000 SIDR H3     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.761400    7.572600    2.734000     1XA   0  0.00000  0.00000 SIDR H4     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.491700    8.537000    9.855800     1XA   0  0.00000  0.00000 SIDR H5     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.761200    7.288000    9.721900     1XA   0  0.00000  0.00000 SIDR H6     25
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.162400    7.002000    8.979100     1XA   0  0.00000  0.00000 SIDR H7     26
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.472300   11.780100    6.622100     1XA   0  0.00000  0.00000 SIDR H8     27
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.941900   12.562700    5.989800     1XA   0  0.00000  0.00000 SIDR H9     28
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.070900   11.338100    7.263300     1XA   0  0.00000  0.00000 SIDR H10    29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.984500   11.925200    3.801900     1XA   0  0.00000  0.00000 SIDR H11    30
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.692000   10.845800    2.428400     1XA   0  0.00000  0.00000 SIDR H12    31
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.505800   12.593100    2.238500     1XA   0  0.00000  0.00000 SIDR H13    32
  41    18 1     0 0     0 0     0 0     0 0     0 0    3.047000   11.435600    2.260800     1XA   0  0.00000  0.00000 SIDR H14    33
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.817400   12.331500    1.362900     1XA   0  0.00000  0.00000 SIDR H15    34
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.701000   10.572000    1.501000     1XA   0  0.00000  0.00000 SIDR H16    35
  41    19 1     0 0     0 0     0 0     0 0     0 0    1.059400   13.074900    4.985800     1XA   0  0.00000  0.00000 SIDR H17    36
  41    19 1     0 0     0 0     0 0     0 0     0 0    1.288700   13.817400    3.402300     1XA   0  0.00000  0.00000 SIDR H18    37
  41    19 1     0 0     0 0     0 0     0 0     0 0    2.636100   12.997000    4.169400     1XA   0  0.00000  0.00000 SIDR H19    38
   40    [SINMIL,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     4 1     5 1     6 1     0 0     0 0     0 0   -0.054300    0.500400    8.336800     1XA   0 -0.41290 -0.41290 SINM P1      1
  32     4 1     8 1    10 1    26 1     0 0     0 0   -1.375200   -1.367200    9.995000     1XA   0 -0.92800 -0.92800 SINM N1      2
  32     5 1     9 1    11 1    27 1     0 0     0 0   -1.375200    2.808400    7.363700     1XA   0 -0.92800 -0.92800 SINM N2      3
   3     1 1     2 1    12 1    25 1     0 0     0 0   -1.375200   -0.828600    8.613100     1XA   0  0.71800  0.71800 SINM C1      4
   3     1 1     3 1    13 1    25 1     0 0     0 0   -1.375200    1.333100    7.277900     1XA   0  0.71800  0.71800 SINM C2      5
   3     1 1     7 1    14 1    15 1     0 0     0 0    0.942500   -0.263900    6.968900     1XA   0  0.16690  0.16690 SINM C3      6
   3     6 1    16 1    17 1    18 1     0 0     0 0    2.050800   -1.164400    7.481600     1XA   0  0.00000  0.00000 SINM C4      7
   3     2 1    19 1    20 1    21 1     0 0     0 0   -0.142700   -2.200500   10.231000     1XA   0  0.50300  0.50300 SINM C5      8
   3     3 1    22 1    23 1    24 1     0 0     0 0   -2.611100    3.361400    6.699200     1XA   0  0.50300  0.50300 SINM C6      9
  44     2 1     0 0     0 0     0 0     0 0     0 0   -1.375200   -0.596100   10.675400     1XA   0  0.45000  0.45000 SINM H1     10
  44     3 1     0 0     0 0     0 0     0 0     0 0   -1.375200    3.110400    8.346800     1XA   0  0.45000  0.45000 SINM H2     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.375200   -1.574100    7.813400     1XA   0  0.00000  0.00000 SINM H3     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.375200    0.930900    6.260200     1XA   0  0.00000  0.00000 SINM H4     13
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.299200   -0.826500    6.284300     1XA   0  0.00000  0.00000 SINM H5     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.392600    0.550300    6.390200     1XA   0  0.00000  0.00000 SINM H6     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.670600   -1.507000    6.646200     1XA   0  0.00000  0.00000 SINM H7     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.649300   -2.053300    7.976000     1XA   0  0.00000  0.00000 SINM H8     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.702600   -0.643000    8.190800     1XA   0  0.00000  0.00000 SINM H9     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.085100   -2.977200    9.463300     1XA   0  0.00000  0.00000 SINM H10    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.735600   -1.552400   10.220500     1XA   0  0.00000  0.00000 SINM H11    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.226400   -2.651700   11.224200     1XA   0  0.00000  0.00000 SINM H12    21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.664300    2.984000    5.673900     1XA   0  0.00000  0.00000 SINM H13    22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.534300    4.452600    6.702800     1XA   0  0.00000  0.00000 SINM H14    23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -3.490400    3.071700    7.278300     1XA   0  0.00000  0.00000 SINM H15    24
  53     4 1     5 1    28 1     0 0     0 0     0 0   -2.696100    0.500400    8.336800     1XA   0 -0.41290 -0.41290 SINM P1A    25
   3     2 1    29 1    30 1    31 1     0 0     0 0   -2.607800   -2.200500   10.231000     1XA   0  0.50300  0.50300 SINM C5A    26
   3     3 1    32 1    33 1    34 1     0 0     0 0   -0.139300    3.361400    6.699200     1XA   0  0.50300  0.50300 SINM C6A    27
   3    25 1    35 1    36 1    37 1     0 0     0 0   -3.692900   -0.263900    6.968900     1XA   0  0.16690  0.16690 SINM C3A    28
  41    26 1     0 0     0 0     0 0     0 0     0 0   -2.665300   -2.977200    9.463300     1XA   0  0.00000  0.00000 SINM H10A   29
  41    26 1     0 0     0 0     0 0     0 0     0 0   -3.486100   -1.552400   10.220500     1XA   0  0.00000  0.00000 SINM H11A   30
  41    26 1     0 0     0 0     0 0     0 0     0 0   -2.524100   -2.651700   11.224200     1XA   0  0.00000  0.00000 SINM H12A   31
  41    27 1     0 0     0 0     0 0     0 0     0 0   -0.086100    2.984000    5.673900     1XA   0  0.00000  0.00000 SINM H13A   32
  41    27 1     0 0     0 0     0 0     0 0     0 0   -0.216100    4.452600    6.702800     1XA   0  0.00000  0.00000 SINM H14A   33
  41    27 1     0 0     0 0     0 0     0 0     0 0    0.740000    3.071700    7.278300     1XA   0  0.00000  0.00000 SINM H15A   34
   3    28 1    38 1    39 1    40 1     0 0     0 0   -4.801300   -1.164400    7.481600     1XA   0  0.00000  0.00000 SINM C4A    35
  41    28 1     0 0     0 0     0 0     0 0     0 0   -3.049600   -0.826400    6.284300     1XA   0  0.00000  0.00000 SINM H5A    36
  41    28 1     0 0     0 0     0 0     0 0     0 0   -4.143000    0.550300    6.390200     1XA   0  0.00000  0.00000 SINM H6A    37
  41    35 1     0 0     0 0     0 0     0 0     0 0   -5.421000   -1.507000    6.646200     1XA   0  0.00000  0.00000 SINM H7A    38
  41    35 1     0 0     0 0     0 0     0 0     0 0   -4.399800   -2.053300    7.976000     1XA   0  0.00000  0.00000 SINM H8A    39
  41    35 1     0 0     0 0     0 0     0 0     0 0   -5.453100   -0.643000    8.190800     1XA   0  0.00000  0.00000 SINM H9A    40
   38    [SIYLOB,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 1     9 1     0 0     0 0     0 0     0 0    2.315900    5.586300    4.325600     1XA   0 -0.46000 -0.46000 UNCH S1      1
  53     3 2     4 1     5 1     8 1     0 0     0 0    2.726800    1.631400    6.012700     1XA   0  1.24240  1.24240 UNCH P1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    3.228600    1.933200    7.395700     1XA   0 -0.70000 -0.70000 UNCH O1      3
  16     2 1    16 1     0 0     0 0     0 0     0 0    3.560900    0.472000    5.255300     1XA   0 -0.55120 -0.55120 UNCH O2      4
  16     2 1    15 1     0 0     0 0     0 0     0 0    1.229100    1.029000    5.981400     1XA   0 -0.55120 -0.55120 UNCH O3      5
  26     7 1     8 1    17 1     0 0     0 0     0 0    4.032400    3.674900    4.957700     1XA   0 -0.90000 -0.90000 UNCH N1      6
   3     1 1     6 1    10 1    18 1     0 0     0 0    3.986900    4.884500    4.130700     1XA   0  0.50000  0.50000 UNCH C1      7
   3     2 1     6 1     9 1    19 1     0 0     0 0    2.683700    3.041300    4.876300     1XA   0  0.27000  0.27000 UNCH C2      8
   3     1 1     8 1    13 1    14 1     0 0     0 0    1.631600    4.119200    5.185100     1XA   0  0.23000  0.23000 UNCH C3      9
   3     7 1    11 1    12 1    20 1     0 0     0 0    5.111300    5.882400    4.501800     1XA   0  0.00000  0.00000 UNCH C4     10
   3    10 1    21 1    22 1    23 1     0 0     0 0    5.095700    7.136200    3.616200     1XA   0  0.00000  0.00000 UNCH C5     11
   3    10 1    24 1    25 1    26 1     0 0     0 0    6.496100    5.226100    4.390700     1XA   0  0.00000  0.00000 UNCH C6     12
   3     9 1    27 1    28 1    29 1     0 0     0 0    1.489400    4.474700    6.668500     1XA   0  0.00000  0.00000 UNCH C7     13
   3     9 1    30 1    31 1    32 1     0 0     0 0    0.264800    3.788400    4.583700     1XA   0  0.00000  0.00000 UNCH C8     14
   3     5 1    33 1    34 1    35 1     0 0     0 0    0.958800   -0.045400    6.860400     1XA   0  0.28000  0.28000 UNCH C9     15
   3     4 1    36 1    37 1    38 1     0 0     0 0    4.962300    0.621700    5.146100     1XA   0  0.28000  0.28000 UNCH C10    16
  43     6 1     0 0     0 0     0 0     0 0     0 0    4.193200    3.952800    5.930500     1XA   0  0.36000  0.36000 UNCH H1     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.096300    4.593200    3.079000     1XA   0  0.00000  0.00000 UNCH H2     18
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.544400    2.635800    3.865100     1XA   0  0.00000  0.00000 UNCH H3     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.983600    6.205100    5.544300     1XA   0  0.00000  0.00000 UNCH H4     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.939600    7.791900    3.857600     1XA   0  0.00000  0.00000 UNCH H5     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.168500    6.871700    2.555700     1XA   0  0.00000  0.00000 UNCH H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.184800    7.724600    3.760100     1XA   0  0.00000  0.00000 UNCH H7     23
  41    12 1     0 0     0 0     0 0     0 0     0 0    7.287300    5.945500    4.628500     1XA   0  0.00000  0.00000 UNCH H8     24
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.675000    4.849900    3.377600     1XA   0  0.00000  0.00000 UNCH H9     25
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.601300    4.389600    5.088800     1XA   0  0.00000  0.00000 UNCH H10    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.448000    4.722900    7.137200     1XA   0  0.00000  0.00000 UNCH H11    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.054800    3.640700    7.230200     1XA   0  0.00000  0.00000 UNCH H12    28
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.818900    5.330800    6.812900     1XA   0  0.00000  0.00000 UNCH H13    29
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.435500    4.625700    4.689600     1XA   0  0.00000  0.00000 UNCH H14    30
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.191100    2.928800    5.084300     1XA   0  0.00000  0.00000 UNCH H15    31
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.335400    3.544600    3.517200     1XA   0  0.00000  0.00000 UNCH H16    32
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.058300   -0.400400    6.676700     1XA   0  0.00000  0.00000 UNCH H17    33
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.033100    0.292300    7.897500     1XA   0  0.00000  0.00000 UNCH H18    34
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.657500   -0.867700    6.684900     1XA   0  0.00000  0.00000 UNCH H19    35
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.409100   -0.369300    5.031300     1XA   0  0.00000  0.00000 UNCH H20    36
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.383100    1.092200    6.038700     1XA   0  0.00000  0.00000 UNCH H21    37
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.201600    1.215000    4.260500     1XA   0  0.00000  0.00000 UNCH H22    38
   38    [SIZJIU,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    11 1    12 1     0 0     0 0     0 0     0 0    2.305900    5.016400    2.715800     1XA   0 -0.29600 -0.29600 UNCH O1      1
  16    13 1    22 1     0 0     0 0     0 0     0 0    0.204300    6.896500    3.930000     1XA   0 -0.68000 -0.68000 UNCH O2      2
  16    10 1    16 1     0 0     0 0     0 0     0 0    1.117400    2.378600    3.934000     1XA   0 -0.56000 -0.56000 UNCH O3      3
  16    17 1    23 1     0 0     0 0     0 0     0 0    3.244500    1.154800    5.375900     1XA   0 -0.68000 -0.68000 UNCH O4      4
  16    18 1    24 1     0 0     0 0     0 0     0 0    3.616600   -1.675200    4.605100     1XA   0 -0.68000 -0.68000 UNCH O5      5
  16    19 1    25 1     0 0     0 0     0 0     0 0    3.663300   -2.063300    1.803700     1XA   0 -0.68000 -0.68000 UNCH O6      6
  16    16 1    20 1     0 0     0 0     0 0     0 0    1.472400    0.896000    2.149200     1XA   0 -0.56000 -0.56000 UNCH O7      7
  16    21 1    26 1     0 0     0 0     0 0     0 0    0.494500   -1.223200    0.530500     1XA   0 -0.68000 -0.68000 UNCH O8      8
  24    15 3     0 0     0 0     0 0     0 0     0 0   -1.462200    2.372600    1.593700     1XA   0 -0.55710 -0.55710 UNCH N1      9
   3     3 1    11 1    14 1    15 1     0 0     0 0    0.473500    3.352200    3.101700     1XA   0  0.57500  0.57500 UNCH C1     10
   3     1 1    10 1    12 1    27 1     0 0     0 0    1.389100    4.070300    2.137700     1XA   0 -0.04700 -0.04700 UNCH C2     11
   3     1 1    11 1    13 1    28 1     0 0     0 0    1.079800    5.524900    2.173600     1XA   0 -0.04700 -0.04700 UNCH C3     12
   3     2 1    12 1    14 1    29 1     0 0     0 0   -0.038800    5.744600    3.144400     1XA   0  0.37500  0.37500 UNCH C4     13
   3    10 1    13 1    30 1    31 1     0 0     0 0   -0.065900    4.477300    4.015000     1XA   0  0.00000  0.00000 UNCH C5     14
   1     9 3    10 1     0 0     0 0     0 0     0 0   -0.612200    2.790700    2.267000     1XA   0  0.35710  0.35710 UNCH C6     15
   3     3 1     7 1    17 1    32 1     0 0     0 0    2.062400    1.520000    3.281900     1XA   0  0.56000  0.56000 UNCH C7     16
   3     4 1    16 1    18 1    33 1     0 0     0 0    2.519200    0.483900    4.331500     1XA   0  0.28000  0.28000 UNCH C8     17
   3     5 1    17 1    19 1    34 1     0 0     0 0    3.400100   -0.590800    3.687000     1XA   0  0.28000  0.28000 UNCH C9     18
   3     6 1    18 1    20 1    35 1     0 0     0 0    2.744600   -1.155000    2.420500     1XA   0  0.28000  0.28000 UNCH C10    19
   3     7 1    19 1    21 1    36 1     0 0     0 0    2.372000   -0.000700    1.481000     1XA   0  0.28000  0.28000 UNCH C11    20
   3     8 1    20 1    37 1    38 1     0 0     0 0    1.672500   -0.489100    0.207600     1XA   0  0.28000  0.28000 UNCH C12    21
  42     2 1     0 0     0 0     0 0     0 0     0 0    1.124700    6.848000    4.247700     1XA   0  0.40000  0.40000 UNCH H1     22
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.603100    1.743200    5.814700     1XA   0  0.40000  0.40000 UNCH H2     23
  42     5 1     0 0     0 0     0 0     0 0     0 0    4.143600   -2.332000    4.110600     1XA   0  0.40000  0.40000 UNCH H3     24
  42     6 1     0 0     0 0     0 0     0 0     0 0    3.128500   -2.674600    1.261000     1XA   0  0.40000  0.40000 UNCH H4     25
  42     8 1     0 0     0 0     0 0     0 0     0 0   -0.115800   -0.586400    0.953700     1XA   0  0.40000  0.40000 UNCH H5     26
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.650400    3.577600    1.214200     1XA   0  0.10000  0.10000 UNCH H6     27
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.088100    6.134400    1.285400     1XA   0  0.10000  0.10000 UNCH H7     28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.986900    5.871100    2.611300     1XA   0  0.00000  0.00000 UNCH H8     29
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.070200    4.275800    4.405400     1XA   0  0.00000  0.00000 UNCH H9     30
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.581600    4.604400    4.893500     1XA   0  0.00000  0.00000 UNCH H10    31
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.921900    2.128600    2.973200     1XA   0  0.00000  0.00000 UNCH H11    32
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.650900    0.009100    4.805700     1XA   0  0.00000  0.00000 UNCH H12    33
  41    18 1     0 0     0 0     0 0     0 0     0 0    4.393800   -0.182900    3.463100     1XA   0  0.00000  0.00000 UNCH H13    34
  41    19 1     0 0     0 0     0 0     0 0     0 0    1.858100   -1.729700    2.718200     1XA   0  0.00000  0.00000 UNCH H14    35
  41    20 1     0 0     0 0     0 0     0 0     0 0    3.270000    0.550900    1.173000     1XA   0  0.00000  0.00000 UNCH H15    36
  41    21 1     0 0     0 0     0 0     0 0     0 0    2.327800   -1.136400   -0.382500     1XA   0  0.00000  0.00000 UNCH H16    37
  41    21 1     0 0     0 0     0 0     0 0     0 0    1.372200    0.358700   -0.417400     1XA   0  0.00000  0.00000 UNCH H17    38
   25    [SIZWUT,25,25,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    4.827400    0.461200   -0.144600     1XA   0 -0.08000 -0.08000 UNCH S1      1
   2     1 1     3 2     9 1     0 0     0 0     0 0    5.118600    2.149200   -0.360800     1XA   0  0.19810  0.19810 UNCH C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    6.389800    2.505900   -0.301300     1XA   0 -0.56530 -0.56530 UNCH N1      3
   2     3 1     5 2     6 1     0 0     0 0     0 0    7.195500    1.388300   -0.053000     1XA   0  0.14120  0.14120 UNCH C2      4
   2     1 1     4 2    16 1     0 0     0 0     0 0    6.504300    0.197600    0.058800     1XA   0 -0.11000 -0.11000 UNCH C3      5
   2     4 1     7 1     8 2     0 0     0 0     0 0    8.648300    1.504100    0.073000     1XA   0  0.71600  0.71600 UNCH C4      6
  25     6 1    17 1    18 1     0 0     0 0     0 0    9.112700    2.780400   -0.066000     1XA   0 -0.80000 -0.80000 UNCH N2      7
  15     6 2     0 0     0 0     0 0     0 0     0 0    9.400300    0.560200    0.286600     1XA   0 -0.57000 -0.57000 UNCH O1      8
   3     2 1    10 1    14 1    19 1     0 0     0 0    3.983100    3.109600   -0.621900     1XA   0  0.59820  0.59820 UNCH C5      9
   2     9 1    11 2    20 1     0 0     0 0     0 0    3.195400    2.906600   -1.871200     1XA   0 -0.28820 -0.28820 UNCH C6     10
   2    10 2    12 1    21 1     0 0     0 0     0 0    1.898400    2.801200   -1.585700     1XA   0 -0.28820 -0.28820 UNCH C7     11
   3    11 1    13 1    14 1    22 1     0 0     0 0    1.691300    2.926700   -0.119000     1XA   0  0.41820  0.41820 UNCH C8     12
   3    12 1    15 1    23 1    24 1     0 0     0 0    0.952200    1.742700    0.511800     1XA   0  0.28000  0.28000 UNCH C9     13
  16     9 1    12 1     0 0     0 0     0 0     0 0    3.021100    2.992700    0.456900     1XA   0 -0.56000 -0.56000 UNCH O2     14
  16    13 1    25 1     0 0     0 0     0 0     0 0    0.830300    1.937100    1.922100     1XA   0 -0.68000 -0.68000 UNCH O3     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.906200   -0.788600    0.247100     1XA   0  0.15000  0.15000 UNCH H1     16
  43     7 1     0 0     0 0     0 0     0 0     0 0   10.096900    2.964500    0.051500     1XA   0  0.37000  0.37000 UNCH H2     17
  43     7 1     0 0     0 0     0 0     0 0     0 0    8.452700    3.537900   -0.193500     1XA   0  0.37000  0.37000 UNCH H3     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.372500    4.134500   -0.599100     1XA   0  0.00000  0.00000 UNCH H4     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.629400    2.872500   -2.859600     1XA   0  0.15000  0.15000 UNCH H5     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.104400    2.670400   -2.306600     1XA   0  0.15000  0.15000 UNCH H6     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.185200    3.866300    0.128900     1XA   0  0.00000  0.00000 UNCH H7     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.053900    1.636300    0.094700     1XA   0  0.00000  0.00000 UNCH H8     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.494900    0.803900    0.359100     1XA   0  0.00000  0.00000 UNCH H9     24
  42    15 1     0 0     0 0     0 0     0 0     0 0    1.726700    2.170600    2.233200     1XA   0  0.40000  0.40000 UNCH H10    25
   28    [SLFNMB04,28,28,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    9.686800    2.421200   -7.069600     1XA   0  0.10000  0.10000 UNCH C1      1
   2     1 2     3 1    18 1     0 0     0 0     0 0    9.165700    3.219600   -6.046100     1XA   0 -0.15000 -0.15000 UNCH C2      2
   2     2 1     4 2    19 1     0 0     0 0     0 0    8.916100    2.686100   -4.779100     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 2     5 1     8 1     0 0     0 0     0 0    9.223200    1.347500   -4.525700     1XA   0 -0.00900 -0.00900 UNCH C4      4
   2     4 1     6 2    20 1     0 0     0 0     0 0    9.810500    0.556100   -5.513900     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 1     5 2    21 1     0 0     0 0     0 0   10.054300    1.103800   -6.776300     1XA   0 -0.15000 -0.15000 UNCH C6      6
  25     1 1    22 1    23 1     0 0     0 0     0 0   10.044500    2.994100   -8.293900     1XA   0 -0.90000 -0.90000 UNCH N1      7
  49     4 1     9 2    10 2    11 1     0 0     0 0    8.908700    0.676400   -2.910500     1XA   0  1.44700  1.44700 UNCH S1      8
  15     8 2     0 0     0 0     0 0     0 0     0 0    9.389300    1.645100   -1.948500     1XA   0 -0.65000 -0.65000 UNCH O1      9
  15     8 2     0 0     0 0     0 0     0 0     0 0    9.368100   -0.696200   -2.891000     1XA   0 -0.65000 -0.65000 UNCH O2     10
  25     8 1    12 1    24 1     0 0     0 0     0 0    7.250300    0.694900   -2.825100     1XA   0 -0.70300 -0.70300 UNCH N2     11
   2    11 1    13 1    16 2     0 0     0 0     0 0    6.390000   -0.050200   -3.607500     1XA   0  0.43380  0.43380 UNCH C7     12
   2    12 1    14 2    25 1     0 0     0 0     0 0    6.668200   -1.145300   -4.449100     1XA   0 -0.15000 -0.15000 UNCH C8     13
   2    13 2    15 1    17 1     0 0     0 0     0 0    5.447200   -1.491400   -4.973400     1XA   0 -0.04000 -0.04000 UNCH C9     14
  16    14 1    16 1     0 0     0 0     0 0     0 0    4.496400   -0.657300   -4.475900     1XA   0 -0.01910 -0.01910 UNCH O3     15
  25    12 2    15 1     0 0     0 0     0 0     0 0    5.087900    0.246300   -3.611400     1XA   0 -0.40970 -0.40970 UNCH N3     16
   3    14 1    26 1    27 1    28 1     0 0     0 0    4.984100   -2.531500   -5.907500     1XA   0  0.18000  0.18000 UNCH C10    17
  41     2 1     0 0     0 0     0 0     0 0     0 0    8.953700    4.270500   -6.228100     1XA   0  0.15000  0.15000 UNCH H1     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    8.504200    3.321800   -3.999200     1XA   0  0.15000  0.15000 UNCH H2     19
  41     5 1     0 0     0 0     0 0     0 0     0 0   10.099100   -0.472600   -5.311400     1XA   0  0.15000  0.15000 UNCH H3     20
  41     6 1     0 0     0 0     0 0     0 0     0 0   10.541800    0.492600   -7.532000     1XA   0  0.15000  0.15000 UNCH H4     21
  43     7 1     0 0     0 0     0 0     0 0     0 0    9.499500    3.812800   -8.545900     1XA   0  0.40000  0.40000 UNCH H5     22
  43     7 1     0 0     0 0     0 0     0 0     0 0   10.120900    2.331200   -9.058800     1XA   0  0.40000  0.40000 UNCH H6     23
  43    11 1     0 0     0 0     0 0     0 0     0 0    6.841300    1.426700   -2.250800     1XA   0  0.42000  0.42000 UNCH H7     24
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.611200   -1.633200   -4.641300     1XA   0  0.15000  0.15000 UNCH H8     25
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.259500   -3.190400   -5.419600     1XA   0  0.00000  0.00000 UNCH H9     26
  41    17 1     0 0     0 0     0 0     0 0     0 0    5.820000   -3.144800   -6.258100     1XA   0  0.00000  0.00000 UNCH H10    27
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.505600   -2.077600   -6.780700     1XA   0  0.00000  0.00000 UNCH H11    28
   27    [SOGVOZ,27,27,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    6.194600    0.691700    0.311100     1XA   0 -0.57000 -0.57000 UNCH O1      1
  18     4 1     0 0     0 0     0 0     0 0     0 0    6.049200    3.576700   -0.689800     1XA   0 -0.52000 -0.52000 UNCH O2      2
  15     4 2     0 0     0 0     0 0     0 0     0 0    6.852700    3.223000   -2.718400     1XA   0 -0.52000 -0.52000 UNCH O3      3
  31     2 1     3 2    11 1     0 0     0 0     0 0    6.920800    3.193300   -1.482400     1XA   0  0.96100  0.96100 UNCH N1      4
  25    11 1    12 2     0 0     0 0     0 0     0 0    9.364400    3.231900   -1.266600     1XA   0 -0.56530 -0.56530 UNCH N2      5
  25    10 1    12 1    13 1     0 0     0 0     0 0    9.644100    1.677000    0.288100     1XA   0  0.04760  0.04760 UNCH N3      6
  26     8 1    13 1    17 1     0 0     0 0     0 0    9.220400    0.431500    2.254400     1XA   0 -0.63900 -0.63900 UNCH N4      7
  25     7 1     9 1    16 1     0 0     0 0     0 0    7.949200    0.052300    1.689400     1XA   0 -0.35110 -0.35110 UNCH N5      8
   2     1 2     8 1    10 1     0 0     0 0     0 0    7.360900    0.812700    0.663100     1XA   0  0.71500  0.71500 UNCH C1      9
   2     6 1     9 1    11 2     0 0     0 0     0 0    8.289700    1.705400    0.037300     1XA   0 -0.23660 -0.23660 UNCH C2     10
   2     4 1     5 1    10 2     0 0     0 0     0 0    8.139900    2.693700   -0.907100     1XA   0  0.30620  0.30620 UNCH C3     11
   2     5 2     6 1    18 1     0 0     0 0     0 0   10.247100    2.580800   -0.539100     1XA   0  0.03650  0.03650 UNCH C4     12
   3     6 1     7 1    14 1    15 1     0 0     0 0   10.261700    0.744700    1.235100     1XA   0  0.52560  0.52560 UNCH C5     13
   3    13 1    19 1    20 1    21 1     0 0     0 0   11.446800    1.377700    1.982000     1XA   0  0.00000  0.00000 UNCH C6     14
   3    13 1    22 1    23 1    24 1     0 0     0 0   10.715800   -0.538200    0.525300     1XA   0  0.00000  0.00000 UNCH C7     15
   3     8 1    25 1    26 1    27 1     0 0     0 0    7.143000   -0.877000    2.459400     1XA   0  0.30010  0.30010 UNCH C8     16
  43     7 1     0 0     0 0     0 0     0 0     0 0    9.053800    1.263400    2.828700     1XA   0  0.36000  0.36000 UNCH H1     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   11.318900    2.733000   -0.578800     1XA   0  0.15000  0.15000 UNCH H2     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   12.281600    1.588300    1.303800     1XA   0  0.00000  0.00000 UNCH H3     19
  41    14 1     0 0     0 0     0 0     0 0     0 0   11.826400    0.709000    2.763800     1XA   0  0.00000  0.00000 UNCH H4     20
  41    14 1     0 0     0 0     0 0     0 0     0 0   11.165700    2.325000    2.458100     1XA   0  0.00000  0.00000 UNCH H5     21
  41    15 1     0 0     0 0     0 0     0 0     0 0   11.117300   -1.266500    1.239200     1XA   0  0.00000  0.00000 UNCH H6     22
  41    15 1     0 0     0 0     0 0     0 0     0 0   11.502300   -0.322200   -0.207500     1XA   0  0.00000  0.00000 UNCH H7     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    9.896000   -1.020800   -0.019600     1XA   0  0.00000  0.00000 UNCH H8     24
  41    16 1     0 0     0 0     0 0     0 0     0 0    7.780400   -1.667400    2.866100     1XA   0  0.00000  0.00000 UNCH H9     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.372800   -1.326200    1.826000     1XA   0  0.00000  0.00000 UNCH H10    26
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.658700   -0.329900    3.273600     1XA   0  0.00000  0.00000 UNCH H11    27
   32    [SOHXOC,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    11 2    10 1     9 1     0 0     0 0     0 0    6.077400    5.634000   -2.312300     1XA   0  1.20000  1.20000 SOHX C1      1
   2    12 2     4 1     3 1     0 0     0 0     0 0    4.312600    3.281900   -0.331200     1XA   0  0.37460  0.37460 SOHX C2      2
   3     2 1    25 1    24 1    23 1     0 0     0 0    5.142400    2.025700   -0.475200     1XA   0  0.06100  0.06100 SOHX C3      3
   2     2 1     7 1     5 2     0 0     0 0     0 0    3.103700    3.232900    0.526500     1XA   0  0.02880  0.02880 SOHX C4      4
   2     4 2    14 1     6 1     0 0     0 0     0 0    2.173400    2.279000    0.713700     1XA   0  0.16480  0.16480 SOHX C5      5
   3     5 1    28 1    27 1    26 1     0 0     0 0    2.038200    0.969500    0.022900     1XA   0  0.13820  0.13820 SOHX C6      6
   2     4 1    18 1    13 2     0 0     0 0     0 0    2.633100    4.338600    1.349400     1XA   0  0.37560  0.37560 SOHX C7      7
   2    16 1    15 1    14 2     0 0     0 0     0 0    0.125900    2.199000    2.203200     1XA   0  1.20000  1.20000 SOHX C8      8
  25     1 1    20 1    19 1     0 0     0 0     0 0    7.166600    5.711600   -3.084600     1XA   0 -0.96670 -0.96670 SOHX N1      9
  25     1 1    22 1    21 1     0 0     0 0     0 0    5.318100    6.719900   -2.143000     1XA   0 -0.96670 -0.96670 SOHX N2     10
  31     1 2    17 1    12 1     0 0     0 0     0 0    5.738900    4.455000   -1.699500     1XA   0 -0.64870 -0.64870 SOHX N3     11
  25     2 2    11 1     0 0     0 0     0 0     0 0    4.623700    4.415300   -0.906200     1XA   0 -0.31800 -0.31800 SOHX N4     12
  25     7 2    14 1     0 0     0 0     0 0     0 0    1.547400    4.072600    1.993200     1XA   0 -0.31800 -0.31800 SOHX N5     13
  31     5 1     8 2    13 1     0 0     0 0     0 0    1.255800    2.781800    1.628100     1XA   0 -0.50170 -0.50170 SOHX N6     14
  25     8 1    30 1    29 1     0 0     0 0     0 0   -0.229700    0.911800    2.059000     1XA   0 -0.96670 -0.96670 SOHX N7     15
  25     8 1    32 1    31 1     0 0     0 0     0 0   -0.663000    2.971400    2.974200     1XA   0 -0.96670 -0.96670 SOHX N8     16
  44    11 1     0 0     0 0     0 0     0 0     0 0    6.344200    3.657600   -1.876400     1XA   0  0.45000  0.45000 SOHX H1     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.183800    5.288700    1.388400     1XA   0  0.06000  0.06000 SOHX H2     18
  43     9 1     0 0     0 0     0 0     0 0     0 0    7.421400    6.580700   -3.540000     1XA   0  0.45000  0.45000 SOHX H3     19
  43     9 1     0 0     0 0     0 0     0 0     0 0    7.780400    4.923200   -3.244900     1XA   0  0.45000  0.45000 SOHX H4     20
  43    10 1     0 0     0 0     0 0     0 0     0 0    4.494000    6.635300   -1.561700     1XA   0  0.45000  0.45000 SOHX H5     21
  43    10 1     0 0     0 0     0 0     0 0     0 0    5.525300    7.611100   -2.572000     1XA   0  0.45000  0.45000 SOHX H6     22
  41     3 1     0 0     0 0     0 0     0 0     0 0    5.064600    1.652600   -1.500000     1XA   0  0.00000  0.00000 SOHX H7     23
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.820800    1.245700    0.218800     1XA   0  0.00000  0.00000 SOHX H8     24
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.189100    2.248000   -0.247000     1XA   0  0.00000  0.00000 SOHX H9     25
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.283500    0.147700    0.701500     1XA   0  0.00000  0.00000 SOHX H10    26
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.020200    0.837500   -0.356500     1XA   0  0.00000  0.00000 SOHX H11    27
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.695700    0.893500   -0.847500     1XA   0  0.00000  0.00000 SOHX H12    28
  43    15 1     0 0     0 0     0 0     0 0     0 0    0.342300    0.224000    1.598900     1XA   0  0.45000  0.45000 SOHX H13    29
  43    15 1     0 0     0 0     0 0     0 0     0 0   -1.079100    0.567100    2.490700     1XA   0  0.45000  0.45000 SOHX H14    30
  43    16 1     0 0     0 0     0 0     0 0     0 0   -0.382600    3.939400    3.099700     1XA   0  0.45000  0.45000 SOHX H15    31
  43    16 1     0 0     0 0     0 0     0 0     0 0   -1.494600    2.641100    3.441200     1XA   0  0.45000  0.45000 SOHX H16    32
   22    [SOJNEK,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    8.482200   -0.537500    1.545000     1XA   0 -0.28200 -0.28200 UNCH S1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0    6.736800   -0.713900    1.703800     1XA   0  0.61400  0.61400 UNCH C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    6.105700   -1.268400    0.704900     1XA   0 -0.49200 -0.49200 UNCH N1      3
  25     3 1     5 1    10 1     0 0     0 0     0 0    7.027000   -1.601800   -0.259600     1XA   0 -0.37710 -0.37710 UNCH N2      4
   2     1 1     4 1    11 2     0 0     0 0     0 0    8.343400   -1.234800   -0.065800     1XA   0  0.64100  0.64100 UNCH C2      5
  49     2 1     7 2     8 1     9 2     0 0     0 0    5.858000   -0.167000    3.147300     1XA   0  1.41500  1.41500 UNCH S2      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    6.317500   -0.966800    4.262200     1XA   0 -0.65000 -0.65000 UNCH O1      7
  25     6 1    15 1    16 1     0 0     0 0     0 0    4.217500   -0.549800    2.970800     1XA   0 -0.97800 -0.97800 UNCH N3      8
  15     6 2     0 0     0 0     0 0     0 0     0 0    5.909700    1.278700    3.163900     1XA   0 -0.65000 -0.65000 UNCH O2      9
   3     4 1    20 1    21 1    22 1     0 0     0 0    6.517200   -2.034300   -1.546200     1XA   0  0.36910  0.36910 UNCH C3     10
  25     5 2    12 1     0 0     0 0     0 0     0 0    9.305500   -1.399000   -0.913900     1XA   0 -0.66100 -0.66100 UNCH N4     11
   2    11 1    13 2    14 1     0 0     0 0     0 0   10.548700   -0.928300   -0.587500     1XA   0  0.72000  0.72000 UNCH C4     12
  15    12 2     0 0     0 0     0 0     0 0     0 0   10.841100    0.261400   -0.543300     1XA   0 -0.57000 -0.57000 UNCH O3     13
   3    12 1    17 1    18 1    19 1     0 0     0 0   11.572100   -2.009200   -0.366100     1XA   0  0.06100  0.06100 UNCH C5     14
  43     8 1     0 0     0 0     0 0     0 0     0 0    3.924500   -1.144400    3.747800     1XA   0  0.42000  0.42000 UNCH H1     15
  43     8 1     0 0     0 0     0 0     0 0     0 0    3.674400    0.313300    2.911400     1XA   0  0.42000  0.42000 UNCH H2     16
  41    14 1     0 0     0 0     0 0     0 0     0 0   11.811300   -2.486900   -1.319500     1XA   0  0.00000  0.00000 UNCH H3     17
  41    14 1     0 0     0 0     0 0     0 0     0 0   11.184800   -2.752400    0.336200     1XA   0  0.00000  0.00000 UNCH H4     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   12.481100   -1.572800    0.057100     1XA   0  0.00000  0.00000 UNCH H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.187500   -2.767100   -2.007000     1XA   0  0.00000  0.00000 UNCH H6     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.535300   -2.507800   -1.439200     1XA   0  0.00000  0.00000 UNCH H7     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.415100   -1.178300   -2.220800     1XA   0  0.00000  0.00000 UNCH H8     22
   23    [SOMKIO,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    10 1     8 1     6 2     0 0     0 0     0 0    0.049400    8.073400    6.551800     1XA   0  0.13450  0.13450 SOMK S1      1
  58    11 1     0 0     0 0     0 0     0 0     0 0    1.225000   10.678100    8.576500     1XA   0 -0.21900 -0.21900 SOMK BR1     2
  58    11 1     0 0     0 0     0 0     0 0     0 0    1.484500    8.625000   11.014600     1XA   0 -0.21900 -0.21900 SOMK BR2     3
  25    12 1    10 1     9 1     0 0     0 0     0 0    2.126800    7.132200    8.017200     1XA   0 -0.58510 -0.58510 SOMK N1      4
  24    13 3     0 0     0 0     0 0     0 0     0 0    1.716200    4.007400    6.714100     1XA   0 -0.55710 -0.55710 SOMK N2      5
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.030300    7.042100    6.414200     1XA   0 -0.50000 -0.50000 SOMK O1      6
  15    12 2     0 0     0 0     0 0     0 0     0 0    3.952200    8.550700    8.288100     1XA   0 -0.57000 -0.57000 SOMK O2      7
   3     1 1    15 1    14 1     9 1     0 0     0 0    1.570900    7.415800    5.667300     1XA   0  0.19350  0.19350 SOMK C1      8
   3     4 1     8 1    16 1    13 1     0 0     0 0    2.362800    6.566500    6.695300     1XA   0  0.50010  0.50010 SOMK C2      9
   3     1 1     4 1    17 1    11 1     0 0     0 0    0.799100    7.726400    8.262700     1XA   0  0.39700  0.39700 SOMK C3     10
   3     2 1     3 1    10 1    12 1     0 0     0 0    1.503600    8.835100    9.084400     1XA   0  0.49100  0.49100 SOMK C4     11
   2     4 1     7 2    11 1     0 0     0 0     0 0    2.800200    8.233200    8.466600     1XA   0  0.57700  0.57700 SOMK C5     12
   1     5 3     9 1     0 0     0 0     0 0     0 0    1.986900    5.136100    6.703200     1XA   0  0.35710  0.35710 SOMK C6     13
   3     8 1    20 1    19 1    18 1     0 0     0 0    2.386500    8.639700    5.202600     1XA   0  0.00000  0.00000 SOMK C7     14
   3     8 1    23 1    22 1    21 1     0 0     0 0    1.131200    6.653700    4.405600     1XA   0  0.00000  0.00000 SOMK C8     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.436800    6.630200    6.478800     1XA   0  0.00000  0.00000 SOMK H1     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.157700    7.056100    8.845800     1XA   0  0.00000  0.00000 SOMK H2     17
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.671400    9.300000    6.024600     1XA   0  0.00000  0.00000 SOMK H3     18
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.814700    9.251800    4.494600     1XA   0  0.00000  0.00000 SOMK H4     19
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.306300    8.323600    4.697600     1XA   0  0.00000  0.00000 SOMK H5     20
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.453100    5.823400    4.629100     1XA   0  0.00000  0.00000 SOMK H6     21
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.998900    6.246100    3.874500     1XA   0  0.00000  0.00000 SOMK H7     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.596600    7.312300    3.710500     1XA   0  0.00000  0.00000 SOMK H8     23
   36    [SONZIE,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     7 1     0 0     0 0     0 0     0 0    2.811200    5.394200    3.733200     1XA   0 -0.08000 -0.08000 UNCH S1      1
  25     5 2     6 1     0 0     0 0     0 0     0 0    4.211400    4.584300    5.740900     1XA   0 -0.56530 -0.56530 UNCH N1      2
  25     5 1    20 1    21 1     0 0     0 0     0 0    2.779700    6.361700    6.232500     1XA   0 -0.88400 -0.88400 UNCH N2      3
  26    10 1    14 1    15 1     0 0     0 0     0 0    6.684000    0.871100    3.485800     1XA   0 -0.81000 -0.81000 UNCH N3      4
   2     1 1     2 2     3 1     0 0     0 0     0 0    3.310100    5.466500    5.381500     1XA   0  0.46210  0.46210 UNCH C1      5
   2     2 1     7 2    11 1     0 0     0 0     0 0    4.546000    3.808100    4.654000     1XA   0  0.18120  0.18120 UNCH C2      6
   2     1 1     6 2     8 1     0 0     0 0     0 0    3.898300    4.109800    3.479400     1XA   0 -0.14000 -0.14000 UNCH C3      7
   3     7 1     9 1    22 1    23 1     0 0     0 0    4.095300    3.427000    2.177100     1XA   0  0.18000  0.18000 UNCH C4      8
   3     8 1    10 1    24 1    25 1     0 0     0 0    5.387300    2.595000    2.222100     1XA   0  0.00000  0.00000 UNCH C5      9
   3     4 1     9 1    11 1    18 1     0 0     0 0    5.500000    1.784900    3.548500     1XA   0  0.40820  0.40820 UNCH C6     10
   2     6 1    10 1    12 2     0 0     0 0     0 0    5.527600    2.769700    4.736700     1XA   0 -0.09220 -0.09220 UNCH C7     11
   2    11 2    13 1    19 1     0 0     0 0     0 0    6.424000    2.676700    5.733600     1XA   0 -0.28820 -0.28820 UNCH C8     12
   3    12 1    14 1    26 1    27 1     0 0     0 0    7.433800    1.579000    5.768800     1XA   0  0.13820  0.13820 UNCH C9     13
   3     4 1    13 1    28 1    29 1     0 0     0 0    7.054000    0.416400    4.844300     1XA   0  0.27000  0.27000 UNCH C10    14
   3     4 1    16 1    30 1    31 1     0 0     0 0    6.415600   -0.301600    2.625100     1XA   0  0.27000  0.27000 UNCH C11    15
   3    15 1    17 1    32 1    33 1     0 0     0 0    7.708200   -0.990800    2.166700     1XA   0  0.00000  0.00000 UNCH C12    16
   3    16 1    34 1    35 1    36 1     0 0     0 0    7.413600   -2.127200    1.197500     1XA   0  0.00000  0.00000 UNCH C13    17
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.595400    1.169200    3.669900     1XA   0  0.00000  0.00000 UNCH H2     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.439500    3.411800    6.533700     1XA   0  0.15000  0.15000 UNCH H3     19
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.855500    6.711500    6.013900     1XA   0  0.40000  0.40000 UNCH H4     20
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.909600    6.135400    7.212200     1XA   0  0.40000  0.40000 UNCH H5     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.152600    4.147900    1.353900     1XA   0  0.00000  0.00000 UNCH H6     22
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.242200    2.765800    1.982300     1XA   0  0.00000  0.00000 UNCH H7     23
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.255100    3.263900    2.130700     1XA   0  0.00000  0.00000 UNCH H8     24
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.398800    1.953700    1.335900     1XA   0  0.00000  0.00000 UNCH H9     25
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.522600    1.201600    6.794000     1XA   0  0.00000  0.00000 UNCH H10    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.411100    1.987000    5.485000     1XA   0  0.00000  0.00000 UNCH H11    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.226800   -0.150900    5.293700     1XA   0  0.00000  0.00000 UNCH H12    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.917500   -0.256100    4.808700     1XA   0  0.00000  0.00000 UNCH H13    29
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.880500   -0.003500    1.718400     1XA   0  0.00000  0.00000 UNCH H14    30
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.761300   -1.020000    3.136700     1XA   0  0.00000  0.00000 UNCH H15    31
  41    16 1     0 0     0 0     0 0     0 0     0 0    8.260200   -1.401600    3.018000     1XA   0  0.00000  0.00000 UNCH H16    32
  41    16 1     0 0     0 0     0 0     0 0     0 0    8.363300   -0.262700    1.673400     1XA   0  0.00000  0.00000 UNCH H17    33
  41    17 1     0 0     0 0     0 0     0 0     0 0    8.345300   -2.607600    0.882800     1XA   0  0.00000  0.00000 UNCH H18    34
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.903600   -1.758000    0.302000     1XA   0  0.00000  0.00000 UNCH H19    35
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.780200   -2.887200    1.666100     1XA   0  0.00000  0.00000 UNCH H20    36
   17    [SOPZEC,17,17,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    1.437900    5.586700   10.426300     1XA   0 -0.14000 -0.14000 UNCH S1      1
  49     6 1     7 1     0 0     0 0     0 0     0 0    3.355000    7.124900    9.412900     1XA   0 -0.14000 -0.14000 UNCH S2      2
  15    12 2     0 0     0 0     0 0     0 0     0 0    5.213600    7.932500   11.693600     1XA   0 -0.57000 -0.57000 UNCH O1      3
  24     9 3     0 0     0 0     0 0     0 0     0 0   -0.663800    4.608700    7.224500     1XA   0 -0.55710 -0.55710 UNCH N1      4
  24    10 3     0 0     0 0     0 0     0 0     0 0    2.474600    7.132800    5.536900     1XA   0 -0.55710 -0.55710 UNCH N2      5
   2     1 1     2 1    11 2     0 0     0 0     0 0    2.842300    6.489900   10.947300     1XA   0  0.10900  0.10900 UNCH C1      6
   2     1 1     2 1     8 2     0 0     0 0     0 0    1.964500    6.215800    8.886300     1XA   0  0.10900  0.10900 UNCH C2      7
   2     7 2     9 1    10 1     0 0     0 0     0 0    1.445800    6.047800    7.650300     1XA   0  0.16100  0.16100 UNCH C3      8
   1     4 3     8 1     0 0     0 0     0 0     0 0    0.282200    5.254600    7.410800     1XA   0  0.49210  0.49210 UNCH C4      9
   1     5 3     8 1     0 0     0 0     0 0     0 0    2.016800    6.648100    6.486700     1XA   0  0.49210  0.49210 UNCH C5     10
   2     6 2    12 1    14 1     0 0     0 0     0 0    3.299700    6.597600   12.200800     1XA   0 -0.10460 -0.10460 UNCH C6     11
   2     3 2    11 1    13 1     0 0     0 0     0 0    4.507900    7.390300   12.537500     1XA   0  0.49460  0.49460 UNCH C7     12
   3    12 1    15 1    16 1    17 1     0 0     0 0    4.864400    7.471700   14.000000     1XA   0  0.06100  0.06100 UNCH C8     13
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.788300    6.097000   13.013600     1XA   0  0.15000  0.15000 UNCH H1     14
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.982100    7.327900   14.629800     1XA   0  0.00000  0.00000 UNCH H2     15
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.609800    6.707700   14.234400     1XA   0  0.00000  0.00000 UNCH H3     16
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.269500    8.464500   14.216600     1XA   0  0.00000  0.00000 UNCH H4     17
   20    [SORBIK,20,20,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   -1.832200    0.295200   -1.161900     1XA   0 -0.12400 -0.12400 SORB CL1     1
  57    16 1     0 0     0 0     0 0     0 0     0 0    2.665400   -2.463400   -1.707600     1XA   0 -0.12300 -0.12300 SORB CL2     2
  18     5 1     0 0     0 0     0 0     0 0     0 0   -6.903800   -4.780800   -0.518500     1XA   0 -0.52000 -0.52000 SORB O1      3
  15     5 2     0 0     0 0     0 0     0 0     0 0   -5.688800   -6.525200    0.026000     1XA   0 -0.52000 -0.52000 SORB O2      4
  31     3 1     4 2     9 1     0 0     0 0     0 0   -5.817000   -5.346400   -0.333000     1XA   0  0.90700  0.90700 SORB N1      5
  25     7 1    12 1    15 1     0 0     0 0     0 0   -1.037600   -2.332000   -1.176200     1XA   0  0.59260  0.59260 SORB N2      6
  25     6 1    16 2     0 0     0 0     0 0     0 0    0.135400   -3.027000   -1.228200     1XA   0 -0.70680 -0.70680 SORB N3      7
  25    15 2    16 1     0 0     0 0     0 0     0 0    0.536100   -0.813000   -1.588900     1XA   0 -0.56530 -0.56530 SORB N4      8
   2     5 1    10 2    14 1     0 0     0 0     0 0   -4.595000   -4.562800   -0.553700     1XA   0  0.13300  0.13300 SORB C1      9
   2     9 2    11 1    17 1     0 0     0 0     0 0   -4.687300   -3.225000   -0.954200     1XA   0 -0.15000 -0.15000 SORB C2     10
   2    10 1    12 2    18 1     0 0     0 0     0 0   -3.522300   -2.472700   -1.166800     1XA   0 -0.15000 -0.15000 SORB C3     11
   2     6 1    11 2    13 1     0 0     0 0     0 0   -2.259100   -3.047000   -0.972800     1XA   0 -0.02300 -0.02300 SORB C4     12
   2    12 1    14 2    19 1     0 0     0 0     0 0   -2.185600   -4.401700   -0.586300     1XA   0 -0.15000 -0.15000 SORB C5     13
   2     9 1    13 2    20 1     0 0     0 0     0 0   -3.344100   -5.157000   -0.371900     1XA   0 -0.15000 -0.15000 SORB C6     14
   2     1 1     6 1     8 2     0 0     0 0     0 0   -0.740000   -0.993700   -1.357100     1XA   0  0.31050  0.31050 SORB C7     15
   2     2 1     7 2     8 1     0 0     0 0     0 0    1.028300   -2.076400   -1.504900     1XA   0  0.63900  0.63900 SORB C8     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.655800   -2.752900   -1.115300     1XA   0  0.15000  0.15000 SORB H1     17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -3.665400   -1.457500   -1.518600     1XA   0  0.15000  0.15000 SORB H2     18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -1.223500   -4.892900   -0.435000     1XA   0  0.15000  0.15000 SORB H3     19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -3.248600   -6.197900   -0.067400     1XA   0  0.15000  0.15000 SORB H4     20
   10    [SURDOX02,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 2     4 2     2 2     0 0     0 0     0 0    4.902200    2.528800    1.483400     1XA   0  1.27700  1.27700 SURD S1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    6.547900    2.527900    2.150800     1XA   0  0.14300  0.14300 SURD C1      2
  25     2 1     6 1     5 1     0 0     0 0     0 0    7.178100    3.696000    2.385800     1XA   0 -0.80000 -0.80000 SURD N1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.353700    1.255200    1.918500     1XA   0 -0.65000 -0.65000 SURD O1      4
  43     3 1     0 0     0 0     0 0     0 0     0 0    7.990500    3.731900    2.988700     1XA   0  0.37000  0.37000 SURD H1      5
  43     3 1     0 0     0 0     0 0     0 0     0 0    6.618600    4.549600    2.367200     1XA   0  0.37000  0.37000 SURD H2      6
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.340100    3.783200    1.955400     1XA   0 -0.65000 -0.65000 SURD O1B     7
  25     2 1    10 1     9 1     0 0     0 0     0 0    7.190700    1.360300    2.351700     1XA   0 -0.80000 -0.80000 SURD N1B     8
  43     8 1     0 0     0 0     0 0     0 0     0 0    8.003500    1.315600    2.953400     1XA   0  0.37000  0.37000 SURD H1B     9
  43     8 1     0 0     0 0     0 0     0 0     0 0    6.640400    0.501600    2.308000     1XA   0  0.37000  0.37000 SURD H2B    10
   23    [TACGIN,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1    17 1     0 0     0 0     0 0    3.204000    2.585600    1.568800     1XA   0  0.31400  0.31400 UNCH N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    3.752700    1.396000    1.229000     1XA   0 -0.70680 -0.70680 UNCH N2      2
   2     2 2     4 1    18 1     0 0     0 0     0 0    4.996800    1.714100    0.851300     1XA   0  0.13880  0.13880 UNCH C1      3
   2     3 1     5 2     6 1     0 0     0 0     0 0    5.240100    3.095900    0.935100     1XA   0  0.07900  0.07900 UNCH C2      4
   2     1 1     4 2    19 1     0 0     0 0     0 0    4.059100    3.640000    1.397200     1XA   0 -0.30160 -0.30160 UNCH C3      5
  31     4 1     7 1     8 2     0 0     0 0     0 0    6.445700    3.791400    0.611600     1XA   0  0.96100  0.96100 UNCH N3      6
  18     6 1     0 0     0 0     0 0     0 0     0 0    6.440200    5.021300    0.743700     1XA   0 -0.52000 -0.52000 UNCH O1      7
  15     6 2     0 0     0 0     0 0     0 0     0 0    7.396800    3.103500    0.221400     1XA   0 -0.52000 -0.52000 UNCH O2      8
  25    10 1    13 1    17 1     0 0     0 0     0 0    1.752100    2.716300    3.470100     1XA   0  0.31400  0.31400 UNCH N4      9
  25     9 1    11 2     0 0     0 0     0 0     0 0    1.553200    3.909700    4.076800     1XA   0 -0.70680 -0.70680 UNCH N5     10
   2    10 2    12 1    20 1     0 0     0 0     0 0    1.521800    3.604600    5.379700     1XA   0  0.13880  0.13880 UNCH C4     11
   2    11 1    13 2    14 1     0 0     0 0     0 0    1.685700    2.227100    5.606500     1XA   0  0.07900  0.07900 UNCH C5     12
   2     9 1    12 2    21 1     0 0     0 0     0 0    1.826800    1.671900    4.351000     1XA   0 -0.30160 -0.30160 UNCH C6     13
  31    12 1    15 1    16 2     0 0     0 0     0 0    1.701500    1.544800    6.861800     1XA   0  0.96100  0.96100 UNCH N6     14
  18    14 1     0 0     0 0     0 0     0 0     0 0    1.567100    2.241400    7.875000     1XA   0 -0.52000 -0.52000 UNCH O3     15
  15    14 2     0 0     0 0     0 0     0 0     0 0    1.844200    0.316300    6.834300     1XA   0 -0.52000 -0.52000 UNCH O4     16
   3     1 1     9 1    22 1    23 1     0 0     0 0    1.827300    2.644000    2.023000     1XA   0  0.51120  0.51120 UNCH C7     17
  41     3 1     0 0     0 0     0 0     0 0     0 0    5.669200    0.927200    0.530000     1XA   0  0.15000  0.15000 UNCH H1     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.769900    4.658900    1.622900     1XA   0  0.15000  0.15000 UNCH H2     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.378900    4.397200    6.104900     1XA   0  0.15000  0.15000 UNCH H3     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.981900    0.651500    4.022900     1XA   0  0.15000  0.15000 UNCH H4     21
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.352400    3.530500    1.590900     1XA   0  0.00000  0.00000 UNCH H5     22
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.297200    1.746600    1.688300     1XA   0  0.00000  0.00000 UNCH H6     23
   27    [TACLEO,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     3 1     5 1     6 1    11 1     0 0     0 0   -1.133500    0.703600   10.364400     1XA   0  0.40100  0.40100 UNCH C1      1
   2     7 2    10 1    17 1     0 0     0 0     0 0   -2.950200    1.663200    7.604200     1XA   0 -0.15000 -0.15000 UNCH C2      2
   3     1 1     4 1    20 1    21 1     0 0     0 0   -1.100100    0.731600   11.910100     1XA   0  0.00000  0.00000 UNCH C3      3
   3     3 1    11 1    22 1    23 1     0 0     0 0   -1.987200   -0.516100   11.865700     1XA   0  0.47200  0.47200 UNCH C4      4
   2     1 1    13 2    14 1     0 0     0 0     0 0    0.050300   -0.036700    9.740700     1XA   0  0.87100  0.87100 UNCH C5      5
   3     1 1     7 1    15 1    24 1     0 0     0 0   -1.454500    2.024500    9.651200     1XA   0  0.42350  0.42350 UNCH C6      6
   2     2 2     6 1     8 1     0 0     0 0     0 0   -1.679400    1.865200    8.159500     1XA   0 -0.14350 -0.14350 UNCH C7      7
   2     7 1     9 2    25 1     0 0     0 0     0 0   -0.589000    1.917900    7.281900     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     8 2    12 1    26 1     0 0     0 0     0 0   -0.809500    1.768700    5.921200     1XA   0  0.16000  0.16000 UNCH C9      9
   2     2 1    12 2    27 1     0 0     0 0     0 0   -3.071600    1.537900    6.227500     1XA   0  0.16000  0.16000 UNCH C10    10
  32     1 1     4 1    18 1    19 1     0 0     0 0   -2.347100   -0.218600   10.485600     1XA   0 -0.84400 -0.84400 UNCH N1     11
  25     9 1    10 2     0 0     0 0     0 0     0 0   -2.030500    1.591800    5.374700     1XA   0 -0.62000 -0.62000 UNCH N2     12
  15     5 2     0 0     0 0     0 0     0 0     0 0    1.170700    0.541400    9.721000     1XA   0 -0.90000 -0.90000 UNCH O1     13
  18     5 1     0 0     0 0     0 0     0 0     0 0   -0.243000   -1.206500    9.336500     1XA   0 -0.90000 -0.90000 UNCH O2     14
  16     6 1    16 1     0 0     0 0     0 0     0 0   -2.669100    2.558500   10.225300     1XA   0 -0.68000 -0.68000 UNCH O3     15
  42    15 1     0 0     0 0     0 0     0 0     0 0   -2.757600    3.458700    9.855000     1XA   0  0.40000  0.40000 UNCH H1     16
  41     2 1     0 0     0 0     0 0     0 0     0 0   -3.844100    1.615900    8.216100     1XA   0  0.15000  0.15000 UNCH H2     17
  44    11 1     0 0     0 0     0 0     0 0     0 0   -3.209700    0.297300   10.306300     1XA   0  0.45000  0.45000 UNCH H3     18
  44    11 1     0 0     0 0     0 0     0 0     0 0   -2.149100   -0.993600    9.814500     1XA   0  0.45000  0.45000 UNCH H4     19
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.122300    0.586100   12.378800     1XA   0  0.00000  0.00000 UNCH H5     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.580600    1.599300   12.375200     1XA   0  0.00000  0.00000 UNCH H6     21
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.452500   -1.466400   11.965500     1XA   0  0.00000  0.00000 UNCH H7     22
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.839900   -0.507100   12.549300     1XA   0  0.00000  0.00000 UNCH H8     23
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.664600    2.762400    9.837200     1XA   0  0.00000  0.00000 UNCH H11    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.429200    2.051300    7.642300     1XA   0  0.15000  0.15000 UNCH H12    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.018500    1.786700    5.217700     1XA   0  0.15000  0.15000 UNCH H13    26
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.041000    1.387500    5.760700     1XA   0  0.15000  0.15000 UNCH H14    27
   17    [TAFKIU,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     8 2     5 1     2 1     0 0     0 0     0 0    0.358400    4.816200   11.582400     1XA   0  0.37180  0.37180 TAFK C1      1
   2     1 1     7 2     6 1     0 0     0 0     0 0   -0.579800    3.961100   12.240700     1XA   0  0.37180  0.37180 TAFK C2      2
   3    15 1    14 1     5 1     4 1     0 0     0 0    1.718300    4.816600   13.579500     1XA   0  0.36910  0.36910 TAFK C3      3
   3     3 1    17 1    16 1     6 1     0 0     0 0    0.430800    4.529100   14.360600     1XA   0  0.36910  0.36910 TAFK C4      4
  25     1 1     3 1     9 1     0 0     0 0     0 0    1.424600    5.376500   12.247100     1XA   0 -0.28710 -0.28710 TAFK N1      5
  25     2 1     4 1    10 1     0 0     0 0     0 0   -0.489800    3.678000   13.584000     1XA   0 -0.28710 -0.28710 TAFK N2      6
  25     2 2    11 1     0 0     0 0     0 0     0 0   -1.476100    3.534100   11.345800     1XA   0 -0.40970 -0.40970 TAFK N3      7
  25     1 2    11 1     0 0     0 0     0 0     0 0    0.001300    4.942600   10.300600     1XA   0 -0.40970 -0.40970 TAFK N4      8
  25     5 1    12 2     0 0     0 0     0 0     0 0    2.268900    6.144100   11.520600     1XA   0 -0.00320 -0.00320 TAFK N5      9
  25     6 1    13 2     0 0     0 0     0 0     0 0   -1.448700    2.882900   14.111500     1XA   0 -0.00320 -0.00320 TAFK N6     10
  16     7 1     8 1     0 0     0 0     0 0     0 0   -1.124000    4.145600   10.151800     1XA   0  0.24180  0.24180 TAFK O1     11
  15     9 2     0 0     0 0     0 0     0 0     0 0    3.273000    6.498300   12.147000     1XA   0 -0.16180 -0.16180 TAFK O2     12
  15    10 2     0 0     0 0     0 0     0 0     0 0   -1.384000    2.785100   15.341300     1XA   0 -0.16180 -0.16180 TAFK O3     13
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.298600    3.892600   13.457700     1XA   0  0.00000  0.00000 TAFK H1     14
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.327300    5.511500   14.170300     1XA   0  0.00000  0.00000 TAFK H2     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.077200    5.470500   14.607800     1XA   0  0.00000  0.00000 TAFK H3     16
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.706400    4.046400   15.306000     1XA   0  0.00000  0.00000 TAFK H4     17
   26    [TAFXIH,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1    13 1    16 1     0 0     0 0    2.859100    8.325400   -0.962000     1XA   0  0.46000  0.46000 TAFX C1      1
   3     1 1     5 1     9 1    18 1     0 0     0 0    1.464900    9.028200   -0.813100     1XA   0  0.14350  0.14350 TAFX C2      2
   3     1 1     4 1    17 1    19 1     0 0     0 0    3.287600    8.321800   -2.460400     1XA   0  0.23000  0.23000 TAFX C3      3
   3     3 1     6 1     7 1    20 1     0 0     0 0    2.116900    8.811700   -3.360800     1XA   0  0.14350  0.14350 TAFX C4      4
   3     2 1     6 1    14 1    21 1     0 0     0 0    0.389500    8.197400   -1.583500     1XA   0  0.23000  0.23000 TAFX C5      5
   3     4 1     5 1    15 1    22 1     0 0     0 0    0.831800    7.997000   -3.052500     1XA   0  0.23000  0.23000 TAFX C6      6
   2     4 1     8 2     9 1     0 0     0 0     0 0    1.873900   10.243800   -2.913600     1XA   0 -0.14350 -0.14350 TAFX C7      7
   2     7 2    11 1    23 1     0 0     0 0     0 0    1.971600   11.368800   -3.720700     1XA   0 -0.15000 -0.15000 TAFX C8      8
   2     2 1     7 1    10 2     0 0     0 0     0 0    1.547100   10.364800   -1.548900     1XA   0 -0.14350 -0.14350 TAFX C9      9
   2     9 2    12 1    24 1     0 0     0 0     0 0    1.316700   11.612400   -0.983800     1XA   0 -0.15000 -0.15000 TAFX C10    10
   2     8 1    12 2    25 1     0 0     0 0     0 0    1.739300   12.622300   -3.153200     1XA   0 -0.15000 -0.15000 TAFX C11    11
   2    10 1    11 2    26 1     0 0     0 0     0 0    1.415600   12.743300   -1.795000     1XA   0 -0.15000 -0.15000 TAFX C12    12
  58     1 1     0 0     0 0     0 0     0 0     0 0    4.211200    9.371500    0.079700     1XA   0 -0.23000 -0.23000 TAFX BR1    13
  58     5 1     0 0     0 0     0 0     0 0     0 0   -1.385000    8.971300   -1.265300     1XA   0 -0.23000 -0.23000 TAFX BR2    14
  58     6 1     0 0     0 0     0 0     0 0     0 0   -0.498000    8.318900   -4.444600     1XA   0 -0.23000 -0.23000 TAFX BR3    15
  58     1 1     0 0     0 0     0 0     0 0     0 0    2.762900    6.557200   -0.078900     1XA   0 -0.23000 -0.23000 TAFX BR4    16
  58     3 1     0 0     0 0     0 0     0 0     0 0    4.018300    6.660600   -3.185500     1XA   0 -0.23000 -0.23000 TAFX BR5    17
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.185500    9.174400    0.237500     1XA   0  0.00000  0.00000 TAFX H1     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.131000    9.007900   -2.617600     1XA   0  0.00000  0.00000 TAFX H2     19
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.386800    8.775100   -4.422900     1XA   0  0.00000  0.00000 TAFX H3     20
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.262900    7.211900   -1.124500     1XA   0  0.00000  0.00000 TAFX H4     21
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.047500    6.931900   -3.197000     1XA   0  0.00000  0.00000 TAFX H5     22
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.219500   11.287100   -4.775300     1XA   0  0.15000  0.15000 TAFX H6     23
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.057400   11.717200    0.066000     1XA   0  0.15000  0.15000 TAFX H7     24
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.806900   13.515500   -3.770300     1XA   0  0.15000  0.15000 TAFX H8     25
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.234600   13.728800   -1.371700     1XA   0  0.15000  0.15000 TAFX H9     26
   15    [TAFZIJ,15,15,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    5.622800   -0.054400   12.678100     1XA   0 -0.06800 -0.06800 TAFZ CL1     1
  49     1 1     6 1     0 0     0 0     0 0     0 0    5.264600    1.756000   11.825500     1XA   0 -0.03350 -0.03350 TAFZ S1      2
  18     5 1     0 0     0 0     0 0     0 0     0 0    6.540200    1.643800    8.810500     1XA   0 -0.52000 -0.52000 TAFZ O1      3
  15     5 2     0 0     0 0     0 0     0 0     0 0    6.364600   -0.553100    8.781800     1XA   0 -0.52000 -0.52000 TAFZ O2      4
  31     3 1     4 2     7 1     0 0     0 0     0 0    5.913500    0.586500    8.957200     1XA   0  0.90700  0.90700 TAFZ N1      5
   2     2 1     7 1    11 2     0 0     0 0     0 0    4.130400    1.212800   10.557200     1XA   0  0.10150  0.10150 TAFZ C1      6
   2     5 1     6 1     8 2     0 0     0 0     0 0    4.514900    0.689000    9.316000     1XA   0  0.13300  0.13300 TAFZ C2      7
   2     7 2     9 1    12 1     0 0     0 0     0 0    3.577600    0.246500    8.370500     1XA   0 -0.15000 -0.15000 TAFZ C3      8
   2     8 1    10 2    13 1     0 0     0 0     0 0    2.219500    0.341600    8.664200     1XA   0 -0.15000 -0.15000 TAFZ C4      9
   2     9 2    11 1    14 1     0 0     0 0     0 0    1.810200    0.871400    9.887800     1XA   0 -0.15000 -0.15000 TAFZ C5     10
   2     6 2    10 1    15 1     0 0     0 0     0 0    2.756100    1.302600   10.825900     1XA   0 -0.15000 -0.15000 TAFZ C6     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.898200   -0.165900    7.416000     1XA   0  0.15000  0.15000 TAFZ H1     12
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.478900    0.004100    7.942100     1XA   0  0.15000  0.15000 TAFZ H2     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.748900    0.946000   10.117800     1XA   0  0.15000  0.15000 TAFZ H3     14
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.404100    1.703200   11.775600     1XA   0  0.15000  0.15000 TAFZ H4     15
   14    [TAGVIG,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     6 1    12 1     0 0     0 0     0 0   -0.957700    0.290100    7.196200     1XA   0 -0.53900 -0.53900 CHGB N1      1
   2     1 1     3 1     8 2     0 0     0 0     0 0   -1.284500    1.589100    6.923800     1XA   0  0.69000  0.69000 CHGB C1      2
  25     2 1     4 1    13 1     0 0     0 0     0 0   -1.576700    2.364100    8.009600     1XA   0 -0.49000 -0.49000 CHGB N2      3
   2     3 1     5 1     9 2     0 0     0 0     0 0   -1.714300    1.908800    9.300400     1XA   0  0.61560  0.61560 CHGB C2      4
   2     4 1     6 2     7 1     0 0     0 0     0 0   -1.280200    0.522700    9.519200     1XA   0 -0.23560 -0.23560 CHGB C3      5
   2     1 1     5 2    14 1     0 0     0 0     0 0   -0.937700   -0.224500    8.463700     1XA   0 -0.04100 -0.04100 CHGB C4      6
   2     5 1    10 2    11 1     0 0     0 0     0 0   -1.205100   -0.095300   10.896500     1XA   0  1.05000  1.05000 CHGB C5      7
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.322000    2.024000    5.775300     1XA   0 -0.57000 -0.57000 CHGB O1      8
  15     4 2     0 0     0 0     0 0     0 0     0 0   -2.219800    2.630500   10.153000     1XA   0 -0.57000 -0.57000 CHGB O2      9
  15     7 2     0 0     0 0     0 0     0 0     0 0   -1.846700   -1.180000   11.030600     1XA   0 -0.90000 -0.90000 CHGB O3     10
  18     7 1     0 0     0 0     0 0     0 0     0 0   -0.435100    0.479800   11.715000     1XA   0 -0.90000 -0.90000 CHGB O4     11
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.722800   -0.296300    6.407100     1XA   0  0.37000  0.37000 CHGB H1     12
  43     3 1     0 0     0 0     0 0     0 0     0 0   -1.895200    3.301200    7.836300     1XA   0  0.37000  0.37000 CHGB H2     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.634200   -1.262300    8.572600     1XA   0  0.15000  0.15000 CHGB H3     14
   18    [TAHMOE,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     6 1     9 1    10 2     0 0     0 0     0 0    2.212500    5.379500    2.763800     1XA   0  0.84100  0.84100 UNCH C1      1
   3     3 1     4 1     5 1     7 1     0 0     0 0    0.204900    2.503500    3.305800     1XA   0  0.44600  0.44600 UNCH C2      2
   1     2 1     8 3     0 0     0 0     0 0     0 0    0.625400    2.146300    4.678900     1XA   0  0.35710  0.35710 UNCH C3      3
   3     2 1    13 1    14 1    15 1     0 0     0 0    0.793900    1.530900    2.280000     1XA   0  0.00000  0.00000 UNCH C4      4
   3     2 1    16 1    17 1    18 1     0 0     0 0   -1.324900    2.486100    3.217400     1XA   0  0.00000  0.00000 UNCH C5      5
  25     1 1     7 2     0 0     0 0     0 0     0 0    1.873100    4.079500    3.062500     1XA   0 -0.21100 -0.21100 UNCH N1      6
  25     2 1     6 2     0 0     0 0     0 0     0 0    0.636300    3.889000    3.008800     1XA   0 -0.24600 -0.24600 UNCH N2      7
  24     3 3     0 0     0 0     0 0     0 0     0 0    0.956900    1.851000    5.752700     1XA   0 -0.55710 -0.55710 UNCH N3      8
  25     1 1    11 1    12 1     0 0     0 0     0 0    3.462700    5.705600    3.192000     1XA   0 -0.80000 -0.80000 UNCH N4      9
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.526300    6.213900    2.182000     1XA   0 -0.57000 -0.57000 UNCH O1     10
  43     9 1     0 0     0 0     0 0     0 0     0 0    3.951600    5.083300    3.816900     1XA   0  0.37000  0.37000 UNCH H1     11
  43     9 1     0 0     0 0     0 0     0 0     0 0    3.734100    6.675600    3.130200     1XA   0  0.37000  0.37000 UNCH H2     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.430200    0.510000    2.445700     1XA   0  0.00000  0.00000 UNCH H3     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.888400    1.496300    2.334400     1XA   0  0.00000  0.00000 UNCH H4     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.526100    1.824700    1.258600     1XA   0  0.00000  0.00000 UNCH H5     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.728700    1.491500    3.439500     1XA   0  0.00000  0.00000 UNCH H6     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.666200    2.775000    2.216600     1XA   0  0.00000  0.00000 UNCH H7     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.772800    3.190600    3.929100     1XA   0  0.00000  0.00000 UNCH H8     18
   26    [TAJPUP,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    13 1     4 1     0 0     0 0     0 0     0 0   -0.113400   -0.286500    3.660700     1XA   0  0.16250  0.16250 TAJP O1      1
  18     7 1     0 0     0 0     0 0     0 0     0 0   -3.669800   -4.282800    0.384900     1XA   0 -0.52000 -0.52000 TAJP O2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0   -1.654000   -4.851400   -0.278000     1XA   0 -0.52000 -0.52000 TAJP O3      3
  31     1 1    12 2     8 1     0 0     0 0     0 0    1.278700   -0.258900    3.576600     1XA   0  0.03300  0.03300 TAJP N1      4
  25    17 1    13 2     0 0     0 0     0 0     0 0    0.116000   -2.034800    2.088300     1XA   0 -0.62000 -0.62000 TAJP N2      5
  25    26 1    25 1    10 1     0 0     0 0     0 0    5.390100    0.071800    3.549700     1XA   0 -0.90000 -0.90000 TAJP N3      6
  31     2 1     3 2    16 1     0 0     0 0     0 0   -2.438400   -4.167600    0.391200     1XA   0  0.90700  0.90700 TAJP N4      7
   2     4 1    18 1     9 2     0 0     0 0     0 0    1.846700    0.578300    2.695200     1XA   0  0.21100  0.21100 TAJP C1      8
   2     8 2    19 1    10 1     0 0     0 0     0 0    3.233500    0.673100    2.644100     1XA   0 -0.15000 -0.15000 TAJP C2      9
   2     6 1     9 1    11 2     0 0     0 0     0 0    4.013000   -0.116500    3.489800     1XA   0  0.10000  0.10000 TAJP C3     10
   2    10 2    20 1    12 1     0 0     0 0     0 0    3.373300   -0.919100    4.434700     1XA   0 -0.15000 -0.15000 TAJP C4     11
   2     4 2    11 1    21 1     0 0     0 0     0 0    1.984100   -0.987000    4.455600     1XA   0  0.21100  0.21100 TAJP C5     12
   2     1 1     5 2    14 1     0 0     0 0     0 0   -0.693800   -1.255200    2.844600     1XA   0  0.39250  0.39250 TAJP C6     13
   2    13 1    22 1    15 2     0 0     0 0     0 0   -2.078400   -1.360300    2.859300     1XA   0 -0.15000 -0.15000 TAJP C7     14
   2    14 2    23 1    16 1     0 0     0 0     0 0   -2.677100   -2.326000    2.047300     1XA   0 -0.15000 -0.15000 TAJP C8     15
   2     7 1    15 1    17 2     0 0     0 0     0 0   -1.865000   -3.144400    1.256200     1XA   0  0.13300  0.13300 TAJP C9     16
   2     5 1    16 2    24 1     0 0     0 0     0 0   -0.488900   -2.969700    1.304200     1XA   0  0.16000  0.16000 TAJP C10    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.190700    1.158700    2.057300     1XA   0  0.15000  0.15000 TAJP H1     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.700100    1.367300    1.949200     1XA   0  0.15000  0.15000 TAJP H2     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.950700   -1.487600    5.159900     1XA   0  0.15000  0.15000 TAJP H3     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.432700   -1.599400    5.159200     1XA   0  0.15000  0.15000 TAJP H4     21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.690800   -0.713900    3.481800     1XA   0  0.15000  0.15000 TAJP H5     22
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.761700   -2.429500    2.039900     1XA   0  0.15000  0.15000 TAJP H6     23
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.193900   -3.576600    0.711200     1XA   0  0.15000  0.15000 TAJP H7     24
  43     6 1     0 0     0 0     0 0     0 0     0 0    5.934500   -0.682300    3.963100     1XA   0  0.40000  0.40000 TAJP H8     25
  43     6 1     0 0     0 0     0 0     0 0     0 0    5.836600    0.432500    2.709300     1XA   0  0.40000  0.40000 TAJP H9     26
   30    [TAJSUS,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    18 1    17 2     2 1     0 0     0 0     0 0    1.096700   -0.836100    5.083400     1XA   0  0.90600  0.90600 TAJS C1      1
   3     1 1    21 1    20 1    13 1     0 0     0 0   -0.353000   -0.625100    4.596000     1XA   0  0.40800  0.40800 TAJS C2      2
   2    22 1    15 1    14 2     0 0     0 0     0 0   -2.513400    1.748400    5.921600     1XA   0  0.50300  0.50300 TAJS C3      3
   2    23 1    15 1    13 2     0 0     0 0     0 0   -1.347500    0.149500    6.786300     1XA   0  0.65000  0.65000 TAJS C4      4
   2    19 1    16 2     6 1     0 0     0 0     0 0   -3.080700    0.383700    9.033800     1XA   0  0.25000  0.25000 TAJS C5      5
   3     5 1    25 1    24 1     7 1     0 0     0 0   -3.544100    0.731700   10.472900     1XA   0  0.20450  0.20450 TAJS C6      6
   2     6 1    12 1     8 2     0 0     0 0     0 0   -2.429200    1.256600   11.356700     1XA   0 -0.14350 -0.14350 TAJS C7      7
   2     7 2    26 1     9 1     0 0     0 0     0 0   -2.535000    2.510300   11.974200     1XA   0 -0.15000 -0.15000 TAJS C8      8
   2     8 1    27 1    10 2     0 0     0 0     0 0   -1.511800    2.982200   12.799300     1XA   0 -0.15000 -0.15000 TAJS C9      9
   2     9 2    28 1    11 1     0 0     0 0     0 0   -0.375400    2.204800   13.017400     1XA   0 -0.15000 -0.15000 TAJS C10    10
   2    10 1    29 1    12 2     0 0     0 0     0 0   -0.262100    0.954400   12.412600     1XA   0 -0.15000 -0.15000 TAJS C11    11
   2     7 1    11 2    30 1     0 0     0 0     0 0   -1.285400    0.481000   11.590400     1XA   0 -0.15000 -0.15000 TAJS C12    12
  31     2 1     4 2    14 1     0 0     0 0     0 0   -1.196900    0.212200    5.446600     1XA   0 -0.45700 -0.45700 TAJS N1     13
  25     3 2    13 1     0 0     0 0     0 0     0 0   -1.936100    1.235200    4.895000     1XA   0 -0.26000 -0.26000 TAJS N2     14
  25     3 1     4 1    16 1     0 0     0 0     0 0   -2.234000    1.112400    7.091000     1XA   0 -0.45800 -0.45800 TAJS N3     15
  25     5 2    15 1     0 0     0 0     0 0     0 0   -2.706600    1.449700    8.364400     1XA   0 -0.24200 -0.24200 TAJS N4     16
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.308800   -0.588600    6.305900     1XA   0 -0.90000 -0.90000 TAJS O1     17
  18     1 1     0 0     0 0     0 0     0 0     0 0    1.901900   -1.244700    4.197400     1XA   0 -0.90000 -0.90000 TAJS O2     18
  18     5 1     0 0     0 0     0 0     0 0     0 0   -3.152200   -0.822300    8.696400     1XA   0 -0.86100 -0.86100 TAJS O3     19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.838000   -1.605200    4.525100     1XA   0  0.00000  0.00000 TAJS H1     20
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.327000   -0.186700    3.591500     1XA   0  0.00000  0.00000 TAJS H2     21
  41     3 1     0 0     0 0     0 0     0 0     0 0   -3.192000    2.583800    5.952900     1XA   0  0.15000  0.15000 TAJS H3     22
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.852300   -0.530300    7.467600     1XA   0  0.15000  0.15000 TAJS H4     23
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.340100    1.483500   10.384700     1XA   0  0.00000  0.00000 TAJS H5     24
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.994100   -0.141400   10.964100     1XA   0  0.00000  0.00000 TAJS H6     25
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.413500    3.127500   11.806700     1XA   0  0.15000  0.15000 TAJS H7     26
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.600200    3.958700   13.265900     1XA   0  0.15000  0.15000 TAJS H8     27
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.424800    2.573900   13.651700     1XA   0  0.15000  0.15000 TAJS H9     28
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.624500    0.346700   12.569800     1XA   0  0.15000  0.15000 TAJS H10    29
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.187500   -0.494100   11.114700     1XA   0  0.15000  0.15000 TAJS H11    30
    6    [TAJVUV,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     3 1     0 0     0 0     0 0     0 0    5.240200   12.964700   -2.907100     1XA   0  0.18070  0.18070 TAJV S1      1
  51     6 1     0 0     0 0     0 0     0 0     0 0    3.850900   10.516700   -1.751700     1XA   0 -0.90000 -0.90000 TAJV S2      2
  25     1 1     4 2     0 0     0 0     0 0     0 0    4.789300   14.491900   -2.373600     1XA   0 -0.22070 -0.22070 TAJV N1      3
  25     3 2     5 1     0 0     0 0     0 0     0 0    3.827900   14.403800   -1.464300     1XA   0  0.00000  0.00000 TAJV N2      4
  25     4 1     6 2     0 0     0 0     0 0     0 0    3.420500   13.106900   -1.165100     1XA   0 -0.33810 -0.33810 TAJV N3      5
   2     1 1     2 1     5 2     0 0     0 0     0 0    4.086000   12.201000   -1.860500     1XA   0  0.27810  0.27810 TAJV C1      6
   19    [TAJWAC,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1     7 1     0 0     0 0     0 0     0 0    2.388200    4.071200   -0.289600     1XA   0  0.18070  0.18070 UNCH S1      1
  49     7 1     8 1     0 0     0 0     0 0     0 0    3.749400    1.379800   -0.852300     1XA   0 -0.19700 -0.19700 UNCH S2      2
  15     8 2     0 0     0 0     0 0     0 0     0 0    1.556800    1.182600   -2.227500     1XA   0 -0.57000 -0.57000 UNCH O1      3
  25     1 1     5 2     0 0     0 0     0 0     0 0    1.686000    4.318600    1.217800     1XA   0 -0.22070 -0.22070 UNCH N1      4
  25     4 2     6 1     0 0     0 0     0 0     0 0    1.826700    3.243500    1.984700     1XA   0  0.00000  0.00000 UNCH N2      5
  25     5 1     7 2     0 0     0 0     0 0     0 0    2.506900    2.185000    1.389400     1XA   0 -0.33810 -0.33810 UNCH N3      6
   2     1 1     2 1     6 2     0 0     0 0     0 0    2.867600    2.484300    0.158200     1XA   0  0.43410  0.43410 UNCH C1      7
   2     2 1     3 2     9 1     0 0     0 0     0 0    2.325000    0.576000   -1.490400     1XA   0  0.62480  0.62480 UNCH C2      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    2.097800   -0.860500   -1.154800     1XA   0  0.08620  0.08620 UNCH C3      9
   2     9 2    11 1    15 1     0 0     0 0     0 0    2.777400   -1.535900   -0.130500     1XA   0 -0.15000 -0.15000 UNCH C4     10
   2    10 1    12 2    16 1     0 0     0 0     0 0    2.504700   -2.883000    0.127400     1XA   0 -0.15000 -0.15000 UNCH C5     11
   2    11 2    13 1    17 1     0 0     0 0     0 0    1.552600   -3.564000   -0.628800     1XA   0 -0.15000 -0.15000 UNCH C6     12
   2    12 1    14 2    18 1     0 0     0 0     0 0    0.865600   -2.901200   -1.642800     1XA   0 -0.15000 -0.15000 UNCH C7     13
   2     9 1    13 2    19 1     0 0     0 0     0 0    1.134300   -1.555800   -1.903200     1XA   0 -0.15000 -0.15000 UNCH C8     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.514300   -1.040200    0.495400     1XA   0  0.15000  0.15000 UNCH H1     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.033100   -3.400400    0.925300     1XA   0  0.15000  0.15000 UNCH H2     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.341800   -4.611000   -0.423400     1XA   0  0.15000  0.15000 UNCH H3     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.118100   -3.429400   -2.230000     1XA   0  0.15000  0.15000 UNCH H4     18
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.584900   -1.052600   -2.697600     1XA   0  0.15000  0.15000 UNCH H5     19
   14    [TAKHES,14,14,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    3.674200    3.951900    6.824200     1XA   0 -0.14000 -0.14000 UNCH CL1     1
  57     5 1     0 0     0 0     0 0     0 0     0 0    5.059400    6.017200    8.337000     1XA   0 -0.14000 -0.14000 UNCH CL2     2
  57     7 1     0 0     0 0     0 0     0 0     0 0    4.696200    0.930300    7.963700     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  57     7 1     0 0     0 0     0 0     0 0     0 0    2.592300    1.671100    9.936000     1XA   0 -0.29000 -0.29000 UNCH CL4     4
   2     1 1     2 1     6 2     0 0     0 0     0 0    4.474300    4.387300    8.305200     1XA   0  0.31100  0.31100 UNCH C1      5
   2     5 2     7 1     8 1     0 0     0 0     0 0    4.652800    3.505700    9.303800     1XA   0 -0.16900 -0.16900 UNCH C2      6
   3     3 1     4 1     6 1     9 1     0 0     0 0    4.346200    1.992900    9.411800     1XA   0  0.71800  0.71800 UNCH C3      7
   2     6 1     9 1    10 2     0 0     0 0     0 0    5.179400    3.505700   10.648200     1XA   0 -0.16900 -0.16900 UNCH C2B     8
   3     7 1     8 1    11 1    12 1     0 0     0 0    5.485900    1.992900   10.540200     1XA   0  0.71800  0.71800 UNCH C3B     9
   2     8 2    13 1    14 1     0 0     0 0     0 0    5.358000    4.387300   11.646800     1XA   0  0.31100  0.31100 UNCH C1B    10
  57     9 1     0 0     0 0     0 0     0 0     0 0    5.135900    0.930300   11.988300     1XA   0 -0.29000 -0.29000 UNCH CL3B   11
  57     9 1     0 0     0 0     0 0     0 0     0 0    7.239900    1.671000   10.016000     1XA   0 -0.29000 -0.29000 UNCH CL4B   12
  57    10 1     0 0     0 0     0 0     0 0     0 0    6.158100    3.951900   13.127800     1XA   0 -0.14000 -0.14000 UNCH CL1B   13
  57    10 1     0 0     0 0     0 0     0 0     0 0    4.772900    6.017300   11.614900     1XA   0 -0.14000 -0.14000 UNCH CL2B   14
   16    [TAMMAV,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     5 1     4 2     3 2     0 0     0 0   -0.374500    1.991700    0.738200     1XA   0  0.84910  0.84910 TAMM S1      1
  49    12 2     0 0     0 0     0 0     0 0     0 0    1.559100    4.031800   -2.196300     1XA   0 -0.38000 -0.38000 TAMM S2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.687400    1.397100    0.511900     1XA   0 -0.65000 -0.65000 TAMM O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.307200    1.599500    1.966900     1XA   0 -0.65000 -0.65000 TAMM O2      4
 201     1 1    12 1     0 0     0 0     0 0     0 0    0.550300    2.186200   -0.556600     1XA   0 -0.32010 -0.32010 TAMM N1      5
   2     1 1    11 1     7 2     0 0     0 0     0 0   -0.742900    3.676900    1.008700     1XA   0 -0.00900 -0.00900 TAMM C1      6
   2     6 2    13 1     8 1     0 0     0 0     0 0   -1.522800    4.236100    2.000100     1XA   0 -0.15000 -0.15000 TAMM C2      7
   2     7 1    14 1     9 2     0 0     0 0     0 0   -1.654400    5.623900    1.987400     1XA   0 -0.15000 -0.15000 TAMM C3      8
   2     8 2    15 1    10 1     0 0     0 0     0 0   -1.010500    6.391400    0.997900     1XA   0 -0.15000 -0.15000 TAMM C4      9
   2     9 1    16 1    11 2     0 0     0 0     0 0   -0.226200    5.779800    0.007900     1XA   0 -0.15000 -0.15000 TAMM C5     10
   2     6 1    10 2    12 1     0 0     0 0     0 0   -0.098400    4.398300    0.024900     1XA   0  0.08620  0.08620 TAMM C6     11
   2     2 2     5 1    11 1     0 0     0 0     0 0    0.656400    3.490700   -0.883600     1XA   0  0.07380  0.07380 TAMM C7     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.001000    3.608800    2.742800     1XA   0  0.15000  0.15000 TAMM H2     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.257700    6.114300    2.746100     1XA   0  0.15000  0.15000 TAMM H3     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.121800    7.472500    1.000000     1XA   0  0.15000  0.15000 TAMM H4     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.265900    6.378600   -0.750100     1XA   0  0.15000  0.15000 TAMM H5     16
   20    [TANHAR,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1     4 1    12 1     0 0     0 0    9.423000    1.469900   16.207600     1XA   0  0.35000  0.35000 UNCH C1      1
   2     1 1     3 2     5 1     0 0     0 0     0 0    8.439200    1.141800   15.193900     1XA   0 -0.06840 -0.06840 UNCH C2      2
   2     1 1     2 2    15 1     0 0     0 0     0 0    8.098000    2.049200   16.060801     1XA   0 -0.19000 -0.19000 UNCH C3      3
   1     1 1    11 3     0 0     0 0     0 0     0 0   10.656500    2.162300   15.978500     1XA   0  0.45210  0.45210 UNCH C4      4
   2     2 1     6 2    10 1     0 0     0 0     0 0    8.145500    0.346000   14.053100     1XA   0  0.02840  0.02840 UNCH C5      5
   2     5 2     7 1    16 1     0 0     0 0     0 0    9.068700   -0.592900   13.580400     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     6 1     8 2    17 1     0 0     0 0     0 0    8.775000   -1.369500   12.456600     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     7 2     9 1    18 1     0 0     0 0     0 0    7.557700   -1.212900   11.797400     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     8 1    10 2    19 1     0 0     0 0     0 0    6.632200   -0.280900   12.261200     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     5 1     9 2    20 1     0 0     0 0     0 0    6.924800    0.495500   13.385100     1XA   0 -0.15000 -0.15000 UNCH C10    10
  24     4 3     0 0     0 0     0 0     0 0     0 0   11.644600    2.738800   15.778000     1XA   0 -0.55710 -0.55710 UNCH N1     11
  31     1 1    13 1    14 2     0 0     0 0     0 0    9.611500    0.496000   17.301001     1XA   0  0.87500  0.87500 UNCH N2     12
  18    12 1     0 0     0 0     0 0     0 0     0 0   10.064500   -0.615800   16.995701     1XA   0 -0.52000 -0.52000 UNCH O1     13
  15    12 2     0 0     0 0     0 0     0 0     0 0    9.311800    0.868200   18.444300     1XA   0 -0.52000 -0.52000 UNCH O2     14
  41     3 1     0 0     0 0     0 0     0 0     0 0    7.392300    2.742200   16.443501     1XA   0  0.15000  0.15000 UNCH H1     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   10.025200   -0.742100   14.077500     1XA   0  0.15000  0.15000 UNCH H2     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    9.497100   -2.099000   12.097600     1XA   0  0.15000  0.15000 UNCH H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.330200   -1.818400   10.923500     1XA   0  0.15000  0.15000 UNCH H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.681500   -0.158400   11.748300     1XA   0  0.15000  0.15000 UNCH H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.187100    1.217200   13.729700     1XA   0  0.15000  0.15000 UNCH H6     20
   23    [TAPJUP,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    16 1    13 1     2 2     0 0     0 0     0 0   -1.605100    6.269300    1.109100     1XA   0 -0.15000 -0.15000 TAPJ C1      1
   2     1 2    17 1     3 1     0 0     0 0     0 0   -2.266400    5.076200    1.402200     1XA   0 -0.15000 -0.15000 TAPJ C2      2
   2     2 1    18 1     4 2     0 0     0 0     0 0   -1.635300    4.070300    2.163300     1XA   0 -0.15000 -0.15000 TAPJ C3      3
   2     3 2    19 1     5 1     0 0     0 0     0 0   -0.331900    4.234800    2.651400     1XA   0 -0.15000 -0.15000 TAPJ C4      4
   2     4 1    13 2     6 1     0 0     0 0     0 0    0.326400    5.421000    2.370100     1XA   0 -0.14350 -0.14350 TAPJ C5      5
   3     5 1    15 1    14 1     7 1     0 0     0 0    1.739500    5.861300    2.768500     1XA   0  0.60450  0.60450 TAPJ C6      6
   2     6 1    12 1     8 2     0 0     0 0     0 0    1.766500    7.198600    2.124900     1XA   0  0.15200  0.15200 TAPJ C7      7
   2     7 2    10 1     9 1     0 0     0 0     0 0    2.584100    8.283000    1.922300     1XA   0 -0.08400 -0.08400 TAPJ C8      8
  18     8 1     0 0     0 0     0 0     0 0     0 0    3.710600    8.597000    2.231000     1XA   0 -0.77600 -0.77600 TAPJ O1      9
  16     8 1    11 1     0 0     0 0     0 0     0 0    1.787600    9.171300    1.143100     1XA   0 -0.01910 -0.01910 TAPJ O2     10
  25    10 1    12 2     0 0     0 0     0 0     0 0    0.514000    8.598200    0.884000     1XA   0 -0.08190 -0.08190 TAPJ N1     11
  31     7 1    11 2    13 1     0 0     0 0     0 0    0.611200    7.469700    1.488100     1XA   0  0.24100  0.24100 TAPJ N2     12
   2     1 1     5 2    12 1     0 0     0 0     0 0   -0.326800    6.398300    1.603900     1XA   0  0.38700  0.38700 TAPJ C9     13
  16     6 1    23 1     0 0     0 0     0 0     0 0    2.666100    4.953000    2.185400     1XA   0 -0.68000 -0.68000 TAPJ O3     14
   3     6 1    22 1    21 1    20 1     0 0     0 0    1.931600    5.905600    4.278200     1XA   0  0.00000  0.00000 TAPJ C10    15
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.074200    7.048800    0.520500     1XA   0  0.15000  0.15000 TAPJ H1     16
  41     2 1     0 0     0 0     0 0     0 0     0 0   -3.279200    4.911700    1.036400     1XA   0  0.15000  0.15000 TAPJ H2     17
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.170400    3.143200    2.369900     1XA   0  0.15000  0.15000 TAPJ H3     18
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.149600    3.445200    3.223100     1XA   0  0.15000  0.15000 TAPJ H4     19
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.840100    4.905400    4.717400     1XA   0  0.00000  0.00000 TAPJ H5     20
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.203000    6.561500    4.768100     1XA   0  0.00000  0.00000 TAPJ H6     21
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.935600    6.265100    4.532300     1XA   0  0.00000  0.00000 TAPJ H7     22
  42    14 1     0 0     0 0     0 0     0 0     0 0    3.532300    5.411700    2.198800     1XA   0  0.40000  0.40000 TAPJ H8     23
   19    [TAPSAE,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  24     4 3     0 0     0 0     0 0     0 0     0 0   11.891700    2.415900    3.955200     1XA   0 -0.55710 -0.55710 TAPS N1      1
  24     6 3     0 0     0 0     0 0     0 0     0 0    9.349700    4.964900    6.446300     1XA   0 -0.55710 -0.55710 TAPS N2      2
  25    10 1    18 1    19 1     0 0     0 0     0 0    5.268600   -0.382200    4.019400     1XA   0 -0.90000 -0.90000 TAPS N3      3
   1     1 3     5 1     0 0     0 0     0 0     0 0   10.839600    2.887300    4.099100     1XA   0  0.35710  0.35710 TAPS C1      4
   3     4 1     6 1     7 1    13 1     0 0     0 0    9.505400    3.495700    4.262200     1XA   0  0.54350  0.54350 TAPS C2      5
   1     2 3     5 1     0 0     0 0     0 0     0 0    9.418600    4.309600    5.489400     1XA   0  0.35710  0.35710 TAPS C3      6
   2     5 1     8 2    12 1     0 0     0 0     0 0    8.398300    2.450000    4.195200     1XA   0 -0.14350 -0.14350 TAPS C4      7
   2     7 2     9 1    14 1     0 0     0 0     0 0    8.297800    1.425800    5.152000     1XA   0 -0.15000 -0.15000 TAPS C5      8
   2     8 1    10 2    15 1     0 0     0 0     0 0    7.274200    0.475800    5.073800     1XA   0 -0.15000 -0.15000 TAPS C6      9
   2     3 1     9 2    11 1     0 0     0 0     0 0    6.356600    0.495700    4.023000     1XA   0  0.10000  0.10000 TAPS C7     10
   2    10 1    12 2    16 1     0 0     0 0     0 0    6.417800    1.545200    3.105500     1XA   0 -0.15000 -0.15000 TAPS C8     11
   2     7 1    11 2    17 1     0 0     0 0     0 0    7.436600    2.501600    3.173900     1XA   0 -0.15000 -0.15000 TAPS C9     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.369100    4.184900    3.417100     1XA   0  0.00000  0.00000 TAPS H1     13
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.003200    1.357100    5.979600     1XA   0  0.15000  0.15000 TAPS H2     14
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.201400   -0.285500    5.846900     1XA   0  0.15000  0.15000 TAPS H3     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.666800    1.627800    2.323500     1XA   0  0.15000  0.15000 TAPS H4     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    7.454300    3.290600    2.424200     1XA   0  0.15000  0.15000 TAPS H5     17
  43     3 1     0 0     0 0     0 0     0 0     0 0    5.445300   -1.262100    4.494400     1XA   0  0.40000  0.40000 TAPS H6     18
  43     3 1     0 0     0 0     0 0     0 0     0 0    4.846300   -0.516800    3.106200     1XA   0  0.40000  0.40000 TAPS H7     19
   16    [TCYMPH02,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     7 1     8 1     0 0     0 0     0 0    0.000100   -0.000100   -0.033400     1XA   0 -0.50070 -0.50070 TCYM P1      1
   3     1 1     3 1     5 1     6 1     0 0     0 0    1.133300    1.188600    0.827300     1XA   0  0.36690  0.36690 TCYM C1      2
   1     2 1     4 3     0 0     0 0     0 0     0 0    0.731000    2.572500    0.542500     1XA   0  0.35710  0.35710 TCYM C2      3
  24     3 3     0 0     0 0     0 0     0 0     0 0    0.377300    3.661000    0.350400     1XA   0 -0.55710 -0.55710 TCYM N1      4
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.159900    1.025200    0.484200     1XA   0  0.00000  0.00000 TCYM H1      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.113700    1.012800    1.908100     1XA   0  0.00000  0.00000 TCYM H2      6
   3     1 1     9 1    10 1    11 1     0 0     0 0   -1.596000    0.387000    0.827100     1XA   0  0.36690  0.36690 TCYM C1C     7
   3     1 1    12 1    13 1    14 1     0 0     0 0    0.462800   -1.575900    0.827300     1XA   0  0.36690  0.36690 TCYM C1D     8
   1     7 1    15 3     0 0     0 0     0 0     0 0   -2.593400   -0.653400    0.542300     1XA   0  0.35710  0.35710 TCYM C2C     9
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.967800    1.357700    0.483900     1XA   0  0.00000  0.00000 TCYM H1C    10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.434100    0.458000    1.907900     1XA   0  0.00000  0.00000 TCYM H2C    11
   1     8 1    16 3     0 0     0 0     0 0     0 0    1.862500   -1.919400    0.542600     1XA   0  0.35710  0.35710 TCYM C2D    12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.191900   -2.383200    0.484100     1XA   0  0.00000  0.00000 TCYM H1D    13
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.320300   -1.471000    1.908100     1XA   0  0.00000  0.00000 TCYM H2D    14
  24     9 3     0 0     0 0     0 0     0 0     0 0   -3.359100   -1.503900    0.350200     1XA   0 -0.55710 -0.55710 TCYM N1C    15
  24    12 3     0 0     0 0     0 0     0 0     0 0    2.982000   -2.157300    0.350700     1XA   0 -0.55710 -0.55710 TCYM N1D    16
   24    [TMTCHD01,24,24,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    4.286500    0.887200    1.973900     1XA   0 -0.57000 -0.57000 TMTC O1      1
   2     1 2     3 1    13 1     0 0     0 0     0 0    3.651300    0.442300    1.046400     1XA   0  0.57000  0.57000 TMTC C1      2
   3     2 1     4 1     5 1    14 1     0 0     0 0    3.914300    0.627700   -0.419700     1XA   0 -0.09500 -0.09500 TMTC C2      3
   3     3 1     6 1    14 1    15 1     0 0     0 0    3.449100   -0.612500   -1.185600     1XA   0 -0.09500 -0.09500 TMTC C3      4
   3     3 1     7 1     8 1     9 1     0 0     0 0    5.070400    1.442300   -0.894700     1XA   0  0.09500  0.09500 TMTC C4      5
   3     4 1    10 1    11 1    12 1     0 0     0 0    3.871800   -1.222600   -2.458800     1XA   0  0.09500  0.09500 TMTC C5      6
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.124700    1.499800   -1.985600     1XA   0  0.00000  0.00000 TMTC H1      7
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.009900    1.010600   -0.535000     1XA   0  0.00000  0.00000 TMTC H2      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.995600    2.464600   -0.510300     1XA   0  0.00000  0.00000 TMTC H3      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.026800   -1.430900   -3.121900     1XA   0  0.00000  0.00000 TMTC H4     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.370600   -2.175600   -2.256500     1XA   0  0.00000  0.00000 TMTC H5     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.581900   -0.590400   -2.999700     1XA   0  0.00000  0.00000 TMTC H6     12
   2     2 1    15 1    16 2     0 0     0 0     0 0    2.390700   -0.442300    1.046400     1XA   0  0.57000  0.57000 TMTC C1C    13
   3     3 1     4 1    15 1    17 1     0 0     0 0    2.592900    0.612500   -1.185600     1XA   0 -0.09500 -0.09500 TMTC C3C    14
   3     4 1    13 1    14 1    18 1     0 0     0 0    2.127700   -0.627700   -0.419700     1XA   0 -0.09500 -0.09500 TMTC C2C    15
  15    13 2     0 0     0 0     0 0     0 0     0 0    1.755500   -0.887200    1.973900     1XA   0 -0.57000 -0.57000 TMTC O1C    16
   3    14 1    19 1    20 1    21 1     0 0     0 0    2.170200    1.222600   -2.458800     1XA   0  0.09500  0.09500 TMTC C5C    17
   3    15 1    22 1    23 1    24 1     0 0     0 0    0.971600   -1.442300   -0.894700     1XA   0  0.09500  0.09500 TMTC C4C    18
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.015200    1.430900   -3.121900     1XA   0  0.00000  0.00000 TMTC H4C    19
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.671400    2.175600   -2.256500     1XA   0  0.00000  0.00000 TMTC H5C    20
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.460100    0.590400   -2.999700     1XA   0  0.00000  0.00000 TMTC H6C    21
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.917300   -1.499800   -1.985600     1XA   0  0.00000  0.00000 TMTC H1C    22
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.032100   -1.010600   -0.535000     1XA   0  0.00000  0.00000 TMTC H2C    23
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.046400   -2.464600   -0.510300     1XA   0  0.00000  0.00000 TMTC H3C    24
   22    [VABLIT,22,22,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    4.115700    1.516700    9.069700     1XA   0 -0.62000 -0.62000 VABL N1      1
   2     1 2    14 1     3 1     0 0     0 0     0 0    3.052800    2.242200    8.659000     1XA   0  0.16000  0.16000 VABL C1      2
   2     2 1    15 1     4 2     0 0     0 0     0 0    1.972800    2.538400    9.460400     1XA   0 -0.15000 -0.15000 VABL C2      3
   2     3 2    16 1     5 1     0 0     0 0     0 0    1.998800    2.061500   10.760900     1XA   0 -0.15000 -0.15000 VABL C3      4
   2     4 1    10 1     6 2     0 0     0 0     0 0    3.108200    1.306300   11.213400     1XA   0  0.00000  0.00000 VABL C4      5
   2     1 1     5 2     7 1     0 0     0 0     0 0    4.149400    1.047300   10.319200     1XA   0  0.62000  0.62000 VABL C5      6
  25     6 1     8 2     0 0     0 0     0 0     0 0    5.208300    0.328600   10.661100     1XA   0 -0.62000 -0.62000 VABL N2      7
   2     7 2    17 1     9 1     0 0     0 0     0 0    5.246900   -0.160400   11.900600     1XA   0  0.47000  0.47000 VABL C6      8
  25     8 1    10 2     0 0     0 0     0 0     0 0    4.324400    0.016500   12.846700     1XA   0 -0.62000 -0.62000 VABL N3      9
   2     5 1     9 2    11 1     0 0     0 0     0 0    3.262900    0.771900   12.502500     1XA   0  0.41000  0.41000 VABL C7     10
  25    10 1    18 1    12 1     0 0     0 0     0 0    2.243300    0.985300   13.483300     1XA   0 -0.51100 -0.51100 VABL N4     11
  26    11 1    19 1    13 1     0 0     0 0     0 0    2.485000    0.432300   14.774000     1XA   0 -0.61900 -0.61900 VABL N5     12
   3    12 1    22 1    21 1    20 1     0 0     0 0    1.427500   -0.535900   15.053200     1XA   0  0.27000  0.27000 VABL C8     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.100100    2.584100    7.628500     1XA   0  0.15000  0.15000 VABL H1     14
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.137200    3.117100    9.083600     1XA   0  0.15000  0.15000 VABL H2     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.154800    2.262700   11.415100     1XA   0  0.15000  0.15000 VABL H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.113200   -0.758100   12.163200     1XA   0  0.15000  0.15000 VABL H4     17
  43    11 1     0 0     0 0     0 0     0 0     0 0    2.040300    1.986100   13.527500     1XA   0  0.40000  0.40000 VABL H5     18
  43    12 1     0 0     0 0     0 0     0 0     0 0    3.382600   -0.073000   14.745400     1XA   0  0.36000  0.36000 VABL H6     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.445700   -0.051000   15.075100     1XA   0  0.00000  0.00000 VABL H7     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.597000   -0.986000   16.036100     1XA   0  0.00000  0.00000 VABL H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.411600   -1.341200   14.310700     1XA   0  0.00000  0.00000 VABL H9     22
   28    [VABROF,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1    10 1    11 1    15 1     0 0     0 0    1.697600    3.584100    6.331100     1XA   0  0.56000  0.56000 VABR C1      1
   3     1 1     3 1    13 1    16 1     0 0     0 0    2.441800    3.530500    5.007400     1XA   0  0.28000  0.28000 VABR C2      2
   3     2 1     4 1    12 1    17 1     0 0     0 0    3.585700    2.601600    5.294900     1XA   0  0.28000  0.28000 VABR C3      3
   3     3 1     5 1    11 1    18 1     0 0     0 0    3.067800    1.720100    6.428200     1XA   0  0.34100  0.34100 VABR C4      4
   2     4 1    14 2    19 1     0 0     0 0     0 0    4.005000    1.669400    7.619800     1XA   0  0.44900  0.44900 VABR C5      5
   3    10 1    20 1    21 1    22 1     0 0     0 0    1.565400    4.765900    8.366800     1XA   0  0.28000  0.28000 VABR C6      6
   3     8 1     9 1    12 1    13 1     0 0     0 0    2.632800    2.063400    3.281000     1XA   0  0.56000  0.56000 VABR C7      7
   3     7 1    23 1    24 1    25 1     0 0     0 0    3.046500    2.789100    2.004600     1XA   0  0.00000  0.00000 VABR C8      8
   3     7 1    26 1    27 1    28 1     0 0     0 0    2.000800    0.715500    2.964200     1XA   0  0.00000  0.00000 VABR C9      9
  16     1 1     6 1     0 0     0 0     0 0     0 0    2.315700    4.548200    7.179200     1XA   0 -0.56000 -0.56000 VABR O1     10
  16     1 1     4 1     0 0     0 0     0 0     0 0    1.824400    2.272200    6.900000     1XA   0 -0.56000 -0.56000 VABR O2     11
  16     3 1     7 1     0 0     0 0     0 0     0 0    3.796400    1.860200    4.089100     1XA   0 -0.56000 -0.56000 VABR O3     12
  16     2 1     7 1     0 0     0 0     0 0     0 0    1.683700    2.860800    3.993200     1XA   0 -0.56000 -0.56000 VABR O4     13
  15     5 2     0 0     0 0     0 0     0 0     0 0    5.187400    1.999000    7.605700     1XA   0 -0.57000 -0.57000 VABR O5     14
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.635300    3.812000    6.188000     1XA   0  0.00000  0.00000 VABR H1     15
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.757900    4.509600    4.633600     1XA   0  0.00000  0.00000 VABR H2     16
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.504700    3.137700    5.549000     1XA   0  0.00000  0.00000 VABR H3     17
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.884900    0.687000    6.115500     1XA   0  0.00000  0.00000 VABR H4     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.563400    1.239000    8.535500     1XA   0  0.06000  0.06000 VABR H5     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.083400    5.520300    8.965100     1XA   0  0.00000  0.00000 VABR H6     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.565500    5.140000    8.126700     1XA   0  0.00000  0.00000 VABR H7     21
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.493800    3.846700    8.955900     1XA   0  0.00000  0.00000 VABR H8     22
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.780400    2.207100    1.437300     1XA   0  0.00000  0.00000 VABR H9     23
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.180500    2.996500    1.367400     1XA   0  0.00000  0.00000 VABR H10    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.513100    3.752500    2.239900     1XA   0  0.00000  0.00000 VABR H11    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.100100    0.831900    2.352400     1XA   0  0.00000  0.00000 VABR H12    26
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.705600    0.056300    2.446800     1XA   0  0.00000  0.00000 VABR H13    27
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.699600    0.206600    3.886900     1XA   0  0.00000  0.00000 VABR H14    28
   27    [VACRUM,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    12 1     5 1     2 1     0 0     0 0     0 0    1.097400   12.383900    2.385400     1XA   0  0.31400  0.31400 VACR N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    0.884000   12.747500    3.671500     1XA   0 -0.70680 -0.70680 VACR N2      2
   2     2 2     6 1     4 1     0 0     0 0     0 0    1.227700   14.044900    3.618900     1XA   0  0.59500  0.59500 VACR C1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    1.677100   14.500800    2.406000     1XA   0 -0.56530 -0.56530 VACR N3      4
   2     1 1     4 2     9 1     0 0     0 0     0 0    1.595400   13.430700    1.640400     1XA   0  0.27050  0.27050 VACR C2      5
  31     3 1     8 2     7 1     0 0     0 0     0 0    1.140100   14.898200    4.795100     1XA   0  0.96100  0.96100 VACR N4      6
  18     6 1     0 0     0 0     0 0     0 0     0 0    0.676300   14.407100    5.837400     1XA   0 -0.52000 -0.52000 VACR O1      7
  15     6 2     0 0     0 0     0 0     0 0     0 0    1.537700   16.067900    4.676400     1XA   0 -0.52000 -0.52000 VACR O2      8
  25     5 1    11 1    10 1     0 0     0 0     0 0    1.923800   13.249400    0.332000     1XA   0 -0.42200 -0.42200 VACR N5      9
   3     9 1    18 1    17 1    11 1     0 0     0 0    3.006100   14.114400   -0.162900     1XA   0 -0.03100 -0.03100 VACR C3     10
   3     9 1    10 1    20 1    19 1     0 0     0 0    1.589700   14.385500   -0.542300     1XA   0 -0.03100 -0.03100 VACR C4     11
   3     1 1    27 1    21 1    13 1     0 0     0 0    0.851200   11.021000    1.952800     1XA   0  0.25560  0.25560 VACR C5     12
   3    12 1    23 1    22 1    14 1     0 0     0 0   -0.331100   10.351100    2.646800     1XA   0  0.06100  0.06100 VACR C6     13
   2    13 1    16 1    15 2     0 0     0 0     0 0   -1.630000   11.065900    2.342800     1XA   0  0.44800  0.44800 VACR C7     14
  15    14 2     0 0     0 0     0 0     0 0     0 0   -1.775700   11.742200    1.324900     1XA   0 -0.57000 -0.57000 VACR O3     15
   3    14 1    26 1    25 1    24 1     0 0     0 0   -2.758300   10.863200    3.318300     1XA   0  0.06100  0.06100 VACR C8     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.648200   13.620900   -0.878800     1XA   0  0.10000  0.10000 VACR H1     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.487900   14.755200    0.564200     1XA   0  0.10000  0.10000 VACR H2     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.243000   14.076500   -1.518600     1XA   0  0.10000  0.10000 VACR H3     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.068200   15.214100   -0.080500     1XA   0  0.10000  0.10000 VACR H4     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.771100   10.463900    2.163300     1XA   0  0.00000  0.00000 VACR H6     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.430800    9.316400    2.301500     1XA   0  0.00000  0.00000 VACR H7     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.181700   10.330600    3.731900     1XA   0  0.00000  0.00000 VACR H8     23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -3.013900    9.801900    3.366300     1XA   0  0.00000  0.00000 VACR H9     24
  41    16 1     0 0     0 0     0 0     0 0     0 0   -3.636100   11.425900    2.988800     1XA   0  0.00000  0.00000 VACR H10    25
  41    16 1     0 0     0 0     0 0     0 0     0 0   -2.459000   11.225300    4.304900     1XA   0  0.00000  0.00000 VACR H11    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.699700   11.027500    0.868100     1XA   0  0.00000  0.00000 VACR H5     27
   26    [VAJFAN,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   1     2 1    13 3     0 0     0 0     0 0     0 0    3.046200   -1.223000   10.435500     1XA   0  0.49210  0.49210 VAJF C1      1
   2     1 1     3 2    15 1     0 0     0 0     0 0    2.815000   -0.661400    9.151100     1XA   0  0.16600  0.16600 VAJF C2      2
   2     2 2     4 1    16 1     0 0     0 0     0 0    2.791900   -1.370400    8.022100     1XA   0  0.16600  0.16600 VAJF C3      3
   1     3 1    14 3     0 0     0 0     0 0     0 0    2.995700   -2.775300    7.963700     1XA   0  0.49210  0.49210 VAJF C4      4
   2     6 2    10 1    17 1     0 0     0 0     0 0   -0.471900   -0.431000    8.286200     1XA   0 -0.00900 -0.00900 VAJF C5      5
   2     5 2     7 1    20 1     0 0     0 0     0 0   -0.690100   -0.333500    9.663600     1XA   0 -0.15000 -0.15000 VAJF C6      6
   2     6 1     8 2    21 1     0 0     0 0     0 0   -1.098100   -1.461700   10.375300     1XA   0 -0.15000 -0.15000 VAJF C7      7
   2     7 2     9 1    11 1     0 0     0 0     0 0   -1.303300   -2.681300    9.716400     1XA   0 -0.14350 -0.14350 VAJF C8      8
   2     8 1    10 2    22 1     0 0     0 0     0 0   -1.140000   -2.748500    8.326300     1XA   0 -0.15000 -0.15000 VAJF C9      9
   2     5 1     9 2    23 1     0 0     0 0     0 0   -0.732100   -1.624900    7.607200     1XA   0 -0.15000 -0.15000 VAJF C10    10
   3     8 1    24 1    25 1    26 1     0 0     0 0   -1.770800   -3.885500   10.482200     1XA   0  0.14350  0.14350 VAJF C11    11
  25    15 1    16 1    17 1     0 0     0 0     0 0    1.823800    0.867800    7.423600     1XA   0 -0.31800 -0.31800 VAJF N1     12
  24     1 3     0 0     0 0     0 0     0 0     0 0    3.231200   -1.681700   11.484200     1XA   0 -0.55710 -0.55710 VAJF N2     13
  24     4 3     0 0     0 0     0 0     0 0     0 0    3.158200   -3.922300    7.916300     1XA   0 -0.55710 -0.55710 VAJF N3     14
  49     2 1    12 1     0 0     0 0     0 0     0 0    2.554800    1.039000    8.962100     1XA   0 -0.01100 -0.01100 VAJF S1     15
  49     3 1    12 1     0 0     0 0     0 0     0 0    2.506100   -0.456600    6.580500     1XA   0 -0.01100 -0.01100 VAJF S2     16
  49     5 1    12 1    18 2    19 2     0 0     0 0    0.108700    0.995700    7.378400     1XA   0  1.44700  1.44700 VAJF S3     17
  15    17 2     0 0     0 0     0 0     0 0     0 0   -0.339600    0.828800    6.008600     1XA   0 -0.65000 -0.65000 VAJF O1     18
  15    17 2     0 0     0 0     0 0     0 0     0 0   -0.296100    2.164900    8.136200     1XA   0 -0.65000 -0.65000 VAJF O2     19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.546900    0.608100   10.190700     1XA   0  0.15000  0.15000 VAJF H1     20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.262700   -1.385400   11.449200     1XA   0  0.15000  0.15000 VAJF H2     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.337400   -3.679400    7.796500     1XA   0  0.15000  0.15000 VAJF H3     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.621900   -1.693100    6.526400     1XA   0  0.15000  0.15000 VAJF H4     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.383200   -3.870900   11.506300     1XA   0  0.00000  0.00000 VAJF H5     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.413700   -4.808500   10.013400     1XA   0  0.00000  0.00000 VAJF H6     25
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.864400   -3.905300   10.517000     1XA   0  0.00000  0.00000 VAJF H7     26
    8    [VALTEH,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   -0.468200   -3.115400    2.807200     1XA   0 -0.75000 -0.75000 VALT S3      1
  51     3 1     0 0     0 0     0 0     0 0     0 0   -2.674400   -4.183400    1.001900     1XA   0 -0.75000 -0.75000 VALT S4      2
   2     1 2     2 1     4 1     0 0     0 0     0 0   -1.209100   -3.427500    1.330700     1XA   0  0.79500  0.79500 VALT C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0   -0.488000   -3.081800    0.244900     1XA   0 -0.57500 -0.57500 VALT O2      4
   3     4 1     8 1     7 1     6 1     0 0     0 0   -0.751300   -1.760200   -0.215300     1XA   0  0.28000  0.28000 VALT C4      5
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.122100   -1.578500   -1.091600     1XA   0  0.00000  0.00000 VALT H4      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.496200   -1.013600    0.543600     1XA   0  0.00000  0.00000 VALT H5      7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.796100   -1.642900   -0.520100     1XA   0  0.00000  0.00000 VALT H6      8
   31    [VALWOU,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     8 1     5 1     0 0     0 0     0 0     0 0   -3.204100    0.199900    8.617100     1XA   0 -0.46000 -0.46000 VALW S1      1
  49     5 1     4 2     3 2     0 0     0 0     0 0   -3.026200    2.528700    6.729800     1XA   0  0.11230  0.11230 VALW S2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -3.287200    3.213400    8.055000     1XA   0 -0.60000 -0.60000 VALW O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.554100    2.339900    6.443500     1XA   0 -0.60000 -0.60000 VALW O2      4
   3     1 1     2 1     7 1     6 1     0 0     0 0   -3.649800    0.793000    6.998900     1XA   0  0.99770  0.99770 VALW C1      5
  56     5 1     0 0     0 0     0 0     0 0     0 0   -5.007200    0.821800    6.894100     1XA   0 -0.34000 -0.34000 VALW F1      6
  56     5 1     0 0     0 0     0 0     0 0     0 0   -3.219000   -0.034900    6.014700     1XA   0 -0.34000 -0.34000 VALW F2      7
   3     1 1    11 1    10 1     9 1     0 0     0 0   -1.517600   -0.206500    8.290900     1XA   0  1.41300  1.41300 VALW C2      8
  56     8 1     0 0     0 0     0 0     0 0     0 0   -1.055500   -0.007600    7.044300     1XA   0 -0.34000 -0.34000 VALW F3      9
  56     8 1     0 0     0 0     0 0     0 0     0 0   -1.419700   -1.563400    8.455700     1XA   0 -0.34000 -0.34000 VALW F4     10
  32     8 1    16 1    14 1    12 1     0 0     0 0   -0.521700    0.361200    9.300100     1XA   0 -1.01200 -1.01200 VALW N1     11
   3    11 1    20 1    19 1    13 1     0 0     0 0   -0.847500   -0.102800   10.707100     1XA   0  0.50300  0.50300 VALW C3     12
   3    12 1    22 1    21 1    18 1     0 0     0 0    0.263100    0.344100   11.662500     1XA   0  0.00000  0.00000 VALW C4     13
   3    11 1    24 1    23 1    15 1     0 0     0 0   -0.485100    1.890100    9.245300     1XA   0  0.50300  0.50300 VALW C5     14
   3    14 1    26 1    25 1    18 1     0 0     0 0    0.515300    2.399700   10.293600     1XA   0  0.00000  0.00000 VALW C6     15
   3    11 1    28 1    27 1    17 1     0 0     0 0    0.851300   -0.155700    8.880300     1XA   0  0.50300  0.50300 VALW C7     16
   3    16 1    30 1    29 1    18 1     0 0     0 0    1.920000    0.407800    9.821300     1XA   0  0.00000  0.00000 VALW C8     17
   3    13 1    15 1    17 1    31 1     0 0     0 0    1.273900    1.234300   10.935200     1XA   0  0.00000  0.00000 VALW C9     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.941300   -1.194400   10.707700     1XA   0  0.00000  0.00000 VALW H1     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.799600    0.341200   11.015400     1XA   0  0.00000  0.00000 VALW H2     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.765600   -0.535500   12.083100     1XA   0  0.00000  0.00000 VALW H3     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.177400    0.880300   12.511800     1XA   0  0.00000  0.00000 VALW H4     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.476900    2.280300    9.471200     1XA   0  0.00000  0.00000 VALW H5     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.145400    2.184800    8.252700     1XA   0  0.00000  0.00000 VALW H6     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.215300    3.099300    9.820800     1XA   0  0.00000  0.00000 VALW H7     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.016500    2.973200   11.062900     1XA   0  0.00000  0.00000 VALW H8     26
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.050500    0.155600    7.848400     1XA   0  0.00000  0.00000 VALW H9     27
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.836000   -1.250700    8.927000     1XA   0  0.00000  0.00000 VALW H10    28
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.506800   -0.415800   10.245900     1XA   0  0.00000  0.00000 VALW H11    29
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.625600    1.025100    9.251800     1XA   0  0.00000  0.00000 VALW H12    30
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.033000    1.604100   11.632200     1XA   0  0.00000  0.00000 VALW H13    31
   32    [VAPZOB10,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     9 2     0 0     0 0     0 0     0 0    4.057900    5.795700   13.051400     1XA   0 -0.33810 -0.33810 UNCH N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    4.178600    4.696400   13.869300     1XA   0 -0.33810 -0.33810 UNCH N2      2
   2     2 2     4 1    11 1     0 0     0 0     0 0    4.806700    3.750000   13.193800     1XA   0  0.00650  0.00650 UNCH C1      3
  25     3 1     5 1     9 1     0 0     0 0     0 0    5.099800    4.207700   11.932200     1XA   0  0.50520  0.50520 UNCH N3      4
  25     4 1     6 2     0 0     0 0     0 0     0 0    5.721000    3.523900   10.925600     1XA   0 -0.65200 -0.65200 UNCH N4      5
   2     5 2     7 1    20 1     0 0     0 0     0 0    5.840700    4.234600    9.850000     1XA   0  0.37560  0.37560 UNCH C2      6
   2     6 1     8 2    21 1     0 0     0 0     0 0    5.374800    5.628700    9.661300     1XA   0 -0.13560 -0.13560 UNCH C3      7
   2     7 2     9 1    10 1     0 0     0 0     0 0    4.777900    6.249000   10.692400     1XA   0  0.14500  0.14500 UNCH C4      8
   2     1 2     4 1     8 1     0 0     0 0     0 0    4.619300    5.501000   11.895800     1XA   0  0.14150  0.14150 UNCH C5      9
  25     8 1    22 1    23 1     0 0     0 0     0 0    4.325100    7.554700   10.611800     1XA   0 -0.90000 -0.90000 UNCH N5     10
   3     3 1    12 1    18 1    24 1     0 0     0 0    5.193200    2.400600   13.673900     1XA   0  0.46000  0.46000 UNCH C6     11
   3    11 1    13 1    16 1    25 1     0 0     0 0    6.359900    2.452200   14.666200     1XA   0  0.28000  0.28000 UNCH C7     12
   3    12 1    14 1    17 1    26 1     0 0     0 0    5.954700    1.404100   15.692100     1XA   0  0.28000  0.28000 UNCH C8     13
   3    13 1    15 1    18 1    27 1     0 0     0 0    4.442500    1.557700   15.742900     1XA   0  0.28000  0.28000 UNCH C9     14
   3    14 1    19 1    28 1    29 1     0 0     0 0    3.976300    2.689200   16.664000     1XA   0  0.28000  0.28000 UNCH C10    15
  16    12 1    30 1     0 0     0 0     0 0     0 0    7.615100    2.134100   14.066700     1XA   0 -0.68000 -0.68000 UNCH O1     16
  16    13 1    31 1     0 0     0 0     0 0     0 0    6.330200    0.109600   15.179200     1XA   0 -0.68000 -0.68000 UNCH O2     17
  16    11 1    14 1     0 0     0 0     0 0     0 0    4.050200    1.849300   14.378500     1XA   0 -0.56000 -0.56000 UNCH O3     18
  16    15 1    32 1     0 0     0 0     0 0     0 0    2.555700    2.793600   16.607201     1XA   0 -0.68000 -0.68000 UNCH O4     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.332200    3.785600    8.970300     1XA   0  0.06000  0.06000 UNCH H1     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.555600    6.101600    8.705800     1XA   0  0.15000  0.15000 UNCH H2     21
  43    10 1     0 0     0 0     0 0     0 0     0 0    3.999200    7.832400    9.691200     1XA   0  0.40000  0.40000 UNCH H3     22
  43    10 1     0 0     0 0     0 0     0 0     0 0    3.648200    7.764700   11.348500     1XA   0  0.40000  0.40000 UNCH H4     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.408900    1.724800   12.839100     1XA   0  0.00000  0.00000 UNCH H5     24
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.449900    3.437200   15.138400     1XA   0  0.00000  0.00000 UNCH H6     25
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.454300    1.527800   16.656601     1XA   0  0.00000  0.00000 UNCH H7     26
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.939100    0.624600   16.018499     1XA   0  0.00000  0.00000 UNCH H8     27
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.389100    3.661000   16.380199     1XA   0  0.00000  0.00000 UNCH H9     28
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.259900    2.483400   17.700600     1XA   0  0.00000  0.00000 UNCH H10    29
  42    16 1     0 0     0 0     0 0     0 0     0 0    7.734400    1.168900   14.190300     1XA   0  0.40000  0.40000 UNCH H11    30
  42    17 1     0 0     0 0     0 0     0 0     0 0    5.583000   -0.237400   14.654300     1XA   0  0.40000  0.40000 UNCH H12    31
  42    19 1     0 0     0 0     0 0     0 0     0 0    2.344900    2.992300   15.672900     1XA   0  0.40000  0.40000 UNCH H13    32
   20    [VASDOI,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     9 1    13 1     0 0     0 0     0 0    1.404400    2.015800   11.304100     1XA   0 -0.10500 -0.10500 VASD C1      1
   2     1 2     3 1    10 1     0 0     0 0     0 0    1.608000    1.151300   12.313500     1XA   0 -0.12380 -0.12380 VASD C2      2
   2     2 1     4 1    11 2     0 0     0 0     0 0    1.889500   -0.302700   12.046800     1XA   0  0.70560  0.70560 VASD C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    1.935600   -0.736700   10.743500     1XA   0 -0.21200 -0.21200 VASD O1      4
   2     4 1     6 1     9 2     0 0     0 0     0 0    1.727600    0.153500    9.755100     1XA   0  0.06200  0.06200 VASD C4      5
   2     5 1     7 2    14 1     0 0     0 0     0 0    1.724400   -0.046300    8.366100     1XA   0 -0.15000 -0.15000 VASD C5      6
   2     6 2     8 1    12 1     0 0     0 0     0 0    1.459900    1.196700    7.826500     1XA   0 -0.04000 -0.04000 VASD C6      7
  16     7 1     9 1     0 0     0 0     0 0     0 0    1.305400    2.126100    8.817900     1XA   0 -0.28000 -0.28000 VASD O2      8
   2     1 1     5 2     8 1     0 0     0 0     0 0    1.471300    1.479000   10.009100     1XA   0  0.09500  0.09500 VASD C7      9
   3     2 1    15 1    16 1    17 1     0 0     0 0    1.571000    1.560600   13.752400     1XA   0  0.13820  0.13820 VASD C8     10
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.073300   -1.079600   12.980000     1XA   0 -0.57000 -0.57000 VASD O3     11
   3     7 1    18 1    19 1    20 1     0 0     0 0    1.318100    1.693200    6.443300     1XA   0  0.18000  0.18000 VASD C9     12
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.199000    3.069100   11.448900     1XA   0  0.15000  0.15000 VASD H1     13
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.890800   -0.965500    7.823600     1XA   0  0.15000  0.15000 VASD H2     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.361400    2.629700   13.866100     1XA   0  0.00000  0.00000 VASD H3     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.789700    1.011600   14.288200     1XA   0  0.00000  0.00000 VASD H4     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.533400    1.359100   14.234200     1XA   0  0.00000  0.00000 VASD H5     17
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.322500    2.120600    6.290500     1XA   0  0.00000  0.00000 VASD H6     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.063100    2.467500    6.236500     1XA   0  0.00000  0.00000 VASD H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.456900    0.884200    5.719600     1XA   0  0.00000  0.00000 VASD H8     20
   29    [VATKAC,29,29,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    2.683700    4.876300    1.458500     1XA   0 -0.14000 -0.14000 VATK CL1     1
  49    13 1    18 1     0 0     0 0     0 0     0 0    0.252800    2.615000   -5.738700     1XA   0 -0.28600 -0.28600 VATK S1      2
  15    10 2     0 0     0 0     0 0     0 0     0 0    2.554300    1.888100    1.412300     1XA   0 -0.57000 -0.57000 VATK O1      3
  15    11 2     0 0     0 0     0 0     0 0     0 0    1.844900    0.254800   -0.728500     1XA   0 -0.57000 -0.57000 VATK O2      4
  25    12 1    13 1    17 1     0 0     0 0     0 0    1.036300    1.715300   -3.262800     1XA   0  0.04760  0.04760 VATK N1      5
  25     8 1    16 1    19 1     0 0     0 0     0 0    1.795900    5.778600   -1.378700     1XA   0 -0.86910 -0.86910 VATK N2      6
   2     8 1    12 2    14 1     0 0     0 0     0 0    1.473100    3.547900   -2.119400     1XA   0 -0.04600 -0.04600 VATK C1      7
   2     6 1     7 1     9 2     0 0     0 0     0 0    1.847200    4.418500   -1.058200     1XA   0  0.14600  0.14600 VATK C2      8
   2     1 1     8 2    10 1     0 0     0 0     0 0    2.207500    3.880800    0.126300     1XA   0  0.15440  0.15440 VATK C3      9
   2     3 2     9 1    11 1     0 0     0 0     0 0    2.227400    2.390200    0.342100     1XA   0  0.55560  0.55560 VATK C4     10
   2     4 2    10 1    12 1     0 0     0 0     0 0    1.828700    1.472000   -0.839200     1XA   0  0.65500  0.65500 VATK C5     11
   2     5 1     7 2    11 1     0 0     0 0     0 0    1.461500    2.185700   -2.032200     1XA   0 -0.23660 -0.23660 VATK C6     12
   2     2 1     5 1    14 2     0 0     0 0     0 0    0.805700    2.796200   -4.100700     1XA   0 -0.09560 -0.09560 VATK C7     13
   2     7 1    13 2    15 1     0 0     0 0     0 0    1.060400    3.955400   -3.396500     1XA   0 -0.18100 -0.18100 VATK C8     14
   3    14 1    16 1    20 1    21 1     0 0     0 0    0.946300    5.407700   -3.724500     1XA   0  0.18100  0.18100 VATK C9     15
   3     6 1    15 1    22 1    23 1     0 0     0 0    1.846600    6.247100   -2.778900     1XA   0  0.36910  0.36910 VATK C10    16
   3     5 1    24 1    25 1    26 1     0 0     0 0    0.869500    0.306000   -3.558600     1XA   0  0.25560  0.25560 VATK C11    17
   3     2 1    27 1    28 1    29 1     0 0     0 0    1.810300    2.843900   -6.627900     1XA   0  0.23000  0.23000 VATK C12    18
  43     6 1     0 0     0 0     0 0     0 0     0 0    2.267200    6.376600   -0.701600     1XA   0  0.40000  0.40000 VATK H1     19
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.221300    5.606500   -4.765400     1XA   0  0.00000  0.00000 VATK H2     20
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.098900    5.712400   -3.590400     1XA   0  0.00000  0.00000 VATK H3     21
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.546600    7.299400   -2.820500     1XA   0  0.00000  0.00000 VATK H4     22
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.887800    6.189300   -3.120000     1XA   0  0.00000  0.00000 VATK H5     23
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.154100   -0.111500   -2.845100     1XA   0  0.00000  0.00000 VATK H6     24
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.492700    0.154000   -4.569800     1XA   0  0.00000  0.00000 VATK H7     25
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.843700   -0.180200   -3.460600     1XA   0  0.00000  0.00000 VATK H8     26
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.218800    3.840700   -6.441100     1XA   0  0.00000  0.00000 VATK H9     27
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.540800    2.090900   -6.319100     1XA   0  0.00000  0.00000 VATK H10    28
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.632200    2.736700   -7.701100     1XA   0  0.00000  0.00000 VATK H11    29
   23    [VAWDUS,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53    12 1     9 1     3 2     2 1     0 0     0 0    0.364300    4.851200    8.463100     1XA   0  1.07820  1.07820 VAWD P1      1
  16     1 1    14 1     0 0     0 0     0 0     0 0    1.121200    3.457700    8.754000     1XA   0 -0.55120 -0.55120 VAWD O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.017900    6.077000    9.024100     1XA   0 -0.70000 -0.70000 VAWD O2      3
  18     7 1     0 0     0 0     0 0     0 0     0 0   -1.423900    4.344100   10.899500     1XA   0 -0.63300 -0.63300 VAWD O3      4
  18     8 1     0 0     0 0     0 0     0 0     0 0   -0.895200    4.552200    4.195200     1XA   0 -0.52000 -0.52000 VAWD O4      5
  15     8 2     0 0     0 0     0 0     0 0     0 0   -2.506400    5.908400    4.821500     1XA   0 -0.52000 -0.52000 VAWD O5      6
  31     4 1    23 1     9 2     0 0     0 0     0 0   -2.061000    4.482300    9.809500     1XA   0  0.33700  0.33700 VAWD N1      7
  31     5 1     6 2    11 1     0 0     0 0     0 0   -1.563900    5.142100    5.050700     1XA   0  0.83560  0.83560 VAWD N2      8
   2     1 1     7 2    10 1     0 0     0 0     0 0   -1.388300    4.683000    8.702400     1XA   0 -0.11740 -0.11740 VAWD C1      9
   2     9 1    13 1    11 2     0 0     0 0     0 0   -2.096600    4.819400    7.397000     1XA   0 -0.12380 -0.12380 VAWD C2     10
   2     8 1    10 2    12 1     0 0     0 0     0 0   -1.180300    4.935300    6.426700     1XA   0  0.06620  0.06620 VAWD C3     11
   3     1 1    11 1    19 1    18 1     0 0     0 0    0.274700    4.889700    6.677500     1XA   0  0.13820  0.13820 VAWD C4     12
   3    10 1    17 1    16 1    15 1     0 0     0 0   -3.588600    4.771000    7.319800     1XA   0  0.13820  0.13820 VAWD C5     13
   3     2 1    22 1    21 1    20 1     0 0     0 0    1.406200    3.137300   10.103800     1XA   0  0.28000  0.28000 VAWD C6     14
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.963000    4.620000    6.304300     1XA   0  0.00000  0.00000 VAWD H1     15
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.976900    3.932600    7.907600     1XA   0  0.00000  0.00000 VAWD H2     16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.018700    5.697500    7.712500     1XA   0  0.00000  0.00000 VAWD H3     17
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.735700    3.997900    6.241600     1XA   0  0.00000  0.00000 VAWD H4     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.783100    5.779200    6.292300     1XA   0  0.00000  0.00000 VAWD H5     19
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.591800    4.036500   10.697300     1XA   0  0.00000  0.00000 VAWD H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.570900    2.574900   10.527200     1XA   0  0.00000  0.00000 VAWD H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.300000    2.508800   10.130200     1XA   0  0.00000  0.00000 VAWD H8     22
  44     7 1     0 0     0 0     0 0     0 0     0 0   -3.078300    4.417300    9.879300     1XA   0  0.29200  0.29200 VAWD H9     23
   30    [VAWMOV,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     3 1    10 1    14 1     0 0     0 0     0 0    2.265700    7.850300    1.975800     1XA   0  0.31400  0.31400 UNCH N1      1
   2    10 2    11 1    12 1     0 0     0 0     0 0    1.724700    6.219100    0.781500     1XA   0  0.45300  0.45300 UNCH C1      2
   2     1 1    11 2    19 1     0 0     0 0     0 0    3.298500    7.583000    1.128900     1XA   0  0.03650  0.03650 UNCH C2      3
  15    12 2     0 0     0 0     0 0     0 0     0 0    1.599800    3.701400    0.272400     1XA   0 -0.65000 -0.65000 UNCH O1      4
  25    12 1    20 1    21 1     0 0     0 0     0 0   -0.582200    4.674900    1.057700     1XA   0 -0.97800 -0.97800 UNCH N2      5
   3    14 1    15 1    17 1    23 1     0 0     0 0    0.842600    9.184100    3.574400     1XA   0  0.28000  0.28000 UNCH C3      6
   3     8 1    15 1    16 1    25 1     0 0     0 0    2.346500    8.501700    5.258700     1XA   0  0.28000  0.28000 UNCH C4      7
  16     7 1    14 1     0 0     0 0     0 0     0 0    3.116100    8.553600    4.035600     1XA   0 -0.56000 -0.56000 UNCH O2      8
  16    15 1    29 1     0 0     0 0     0 0     0 0   -0.032100    8.758800    5.811200     1XA   0 -0.68000 -0.68000 UNCH O3      9
  25     1 1     2 2     0 0     0 0     0 0     0 0    1.244100    6.980700    1.794100     1XA   0 -0.70680 -0.70680 UNCH N3     10
  25     2 1     3 2     0 0     0 0     0 0     0 0    2.987200    6.574100    0.351500     1XA   0 -0.56530 -0.56530 UNCH N4     11
  49     2 1     4 2     5 1    13 2     0 0     0 0    0.792400    4.885000    0.079900     1XA   0  1.50100  1.50100 UNCH S1     12
  15    12 2     0 0     0 0     0 0     0 0     0 0    0.350100    5.362100   -1.209900     1XA   0 -0.65000 -0.65000 UNCH O4     13
   3     1 1     6 1     8 1    22 1     0 0     0 0    2.223400    8.919200    2.960800     1XA   0  0.53560  0.53560 UNCH C5     14
   3     6 1     7 1     9 1    24 1     0 0     0 0    0.895400    8.324600    4.826900     1XA   0  0.28000  0.28000 UNCH C6     15
   3     7 1    18 1    26 1    27 1     0 0     0 0    2.833400    7.361700    6.152400     1XA   0  0.28000  0.28000 UNCH C7     16
  16     6 1    28 1     0 0     0 0     0 0     0 0    0.696200   10.560800    3.986400     1XA   0 -0.68000 -0.68000 UNCH O5     17
  16    16 1    30 1     0 0     0 0     0 0     0 0    4.128800    7.668700    6.666200     1XA   0 -0.68000 -0.68000 UNCH O6     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.226800    8.139500    1.125600     1XA   0  0.15000  0.15000 UNCH H1     19
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.766000    5.538900    1.571900     1XA   0  0.42000  0.42000 UNCH H2     20
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.419800    3.879800    1.675800     1XA   0  0.42000  0.42000 UNCH H3     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.623400    9.816900    2.475900     1XA   0  0.00000  0.00000 UNCH H4     22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.013500    8.953700    2.933800     1XA   0  0.00000  0.00000 UNCH H5     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.686600    7.276800    4.582900     1XA   0  0.00000  0.00000 UNCH H6     24
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.497000    9.456300    5.778700     1XA   0  0.00000  0.00000 UNCH H7     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.914100    6.430000    5.582900     1XA   0  0.00000  0.00000 UNCH H8     26
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.159900    7.214500    7.002100     1XA   0  0.00000  0.00000 UNCH H9     27
  42    17 1     0 0     0 0     0 0     0 0     0 0    0.509700   11.091100    3.189600     1XA   0  0.40000  0.40000 UNCH H10    28
  42     9 1     0 0     0 0     0 0     0 0     0 0   -0.049700    9.736800    5.744800     1XA   0  0.40000  0.40000 UNCH H11    29
  42    18 1     0 0     0 0     0 0     0 0     0 0    4.427000    6.893700    7.172500     1XA   0  0.40000  0.40000 UNCH H12    30
   33    [VAWWAR,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58    13 1     0 0     0 0     0 0     0 0     0 0    4.101700    2.892700   11.467200     1XA   0 -0.23000 -0.23000 VAWW BR1     1
  18     6 1     0 0     0 0     0 0     0 0     0 0    5.014700    0.157000    9.415700     1XA   0 -0.52000 -0.52000 VAWW O1      2
  15     6 2     0 0     0 0     0 0     0 0     0 0    5.317100   -1.044000    7.613600     1XA   0 -0.52000 -0.52000 VAWW O2      3
  18     7 1     0 0     0 0     0 0     0 0     0 0    8.400100   -1.415800    8.088000     1XA   0 -0.52000 -0.52000 VAWW O3      4
  15     7 2     0 0     0 0     0 0     0 0     0 0    8.132800   -0.082800    6.353900     1XA   0 -0.52000 -0.52000 VAWW O4      5
  31     2 1     3 2     9 1     0 0     0 0     0 0    5.699500   -0.211800    8.448300     1XA   0  0.83560  0.83560 VAWW N1      6
  31     4 1     5 2     9 1     0 0     0 0     0 0    7.890800   -0.442100    7.515600     1XA   0  0.83560  0.83560 VAWW N2      7
  25    33 1    12 1    10 1     0 0     0 0     0 0    6.504700    2.441900    9.495000     1XA   0 -0.86910 -0.86910 VAWW N3      8
   2     6 1     7 1    10 2     0 0     0 0     0 0    7.002200    0.369200    8.282300     1XA   0  0.40880  0.40880 VAWW C1      9
   2     8 1     9 2    11 1     0 0     0 0     0 0    7.371400    1.582100    8.777700     1XA   0 -0.03820 -0.03820 VAWW C2     10
   3    10 1    20 1    19 1    18 1     0 0     0 0    8.789300    2.077100    8.532300     1XA   0  0.13820  0.13820 VAWW C3     11
   3     8 1    17 1    16 1    13 1     0 0     0 0    6.693100    3.690300   10.282000     1XA   0  0.36910  0.36910 VAWW C4     12
   3     1 1    12 1    15 1    14 1     0 0     0 0    5.248800    4.300900   10.602000     1XA   0  0.23000  0.23000 VAWW C5     13
   3    13 1    23 1    22 1    21 1     0 0     0 0    5.250000    5.474400   11.596700     1XA   0  0.00000  0.00000 VAWW C6     14
   3    13 1    26 1    25 1    24 1     0 0     0 0    4.483600    4.715800    9.331300     1XA   0  0.00000  0.00000 VAWW C7     15
   3    12 1    29 1    28 1    27 1     0 0     0 0    7.507800    4.728100    9.480900     1XA   0  0.00000  0.00000 VAWW C8     16
   3    12 1    32 1    31 1    30 1     0 0     0 0    7.458600    3.347600   11.577800     1XA   0  0.00000  0.00000 VAWW C9     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.467500    1.323200    8.123600     1XA   0  0.00000  0.00000 VAWW H1     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.262600    2.394500    9.463300     1XA   0  0.00000  0.00000 VAWW H2     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    8.779300    2.909300    7.821800     1XA   0  0.00000  0.00000 VAWW H3     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.231400    5.838800   11.780200     1XA   0  0.00000  0.00000 VAWW H4     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.825300    6.325900   11.222500     1XA   0  0.00000  0.00000 VAWW H5     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.658500    5.191200   12.572100     1XA   0  0.00000  0.00000 VAWW H6     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.406200    3.892600    8.612700     1XA   0  0.00000  0.00000 VAWW H7     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.460500    5.035100    9.564400     1XA   0  0.00000  0.00000 VAWW H8     25
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.971600    5.557200    8.828600     1XA   0  0.00000  0.00000 VAWW H9     26
  41    16 1     0 0     0 0     0 0     0 0     0 0    7.174200    4.788500    8.439400     1XA   0  0.00000  0.00000 VAWW H10    27
  41    16 1     0 0     0 0     0 0     0 0     0 0    7.435900    5.729400    9.915200     1XA   0  0.00000  0.00000 VAWW H11    28
  41    16 1     0 0     0 0     0 0     0 0     0 0    8.576700    4.499000    9.472000     1XA   0  0.00000  0.00000 VAWW H12    29
  41    17 1     0 0     0 0     0 0     0 0     0 0    8.433100    2.896800   11.369300     1XA   0  0.00000  0.00000 VAWW H13    30
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.918000    2.627300   12.199300     1XA   0  0.00000  0.00000 VAWW H14    31
  41    17 1     0 0     0 0     0 0     0 0     0 0    7.653200    4.241000   12.179600     1XA   0  0.00000  0.00000 VAWW H15    32
  43     8 1     0 0     0 0     0 0     0 0     0 0    5.642200    1.958700    9.801600     1XA   0  0.40000  0.40000 VAWW H16    33
   26    [VAYKUB,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31    13 1     6 2     2 1     0 0     0 0     0 0    6.213800   10.956700    0.808300     1XA   0 -0.17900 -0.17900 VAYK N4      1
   2     1 1     7 1     3 2     0 0     0 0     0 0    6.198600   11.117400    2.136800     1XA   0  0.52750  0.52750 VAYK C9      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    5.199700   11.752100    2.788200     1XA   0 -0.62000 -0.62000 VAYK N5      3
   2     3 1     8 1     5 2     0 0     0 0     0 0    4.182900   12.223100    2.049400     1XA   0  0.41000  0.41000 VAYK C10     4
   2     4 2     9 1     6 1     0 0     0 0     0 0    4.137900   12.090000    0.667300     1XA   0 -0.14350 -0.14350 VAYK C11     5
   2     1 2     5 1    16 1     0 0     0 0     0 0    5.207000   11.432200    0.066100     1XA   0  0.21100  0.21100 VAYK C12     6
   3     2 1    19 1    18 1    17 1     0 0     0 0    7.352100   10.589800    2.927700     1XA   0  0.14350  0.14350 VAYK C13     7
  25     4 1    15 1    14 1     0 0     0 0     0 0    3.208100   12.910900    2.752700     1XA   0 -0.90000 -0.90000 VAYK N6      8
   3     5 1    21 1    20 1    10 1     0 0     0 0    3.022400   12.679600   -0.150400     1XA   0  0.42350  0.42350 VAYK C14     9
  16     9 1    11 1     0 0     0 0     0 0     0 0    3.152700   12.248700   -1.506100     1XA   0 -0.56000 -0.56000 VAYK O2     10
   3    10 1    23 1    22 1    12 1     0 0     0 0    2.119700   12.795000   -2.331100     1XA   0  0.28000  0.28000 VAYK C15    11
   3    11 1    26 1    25 1    24 1     0 0     0 0    2.326100   12.294600   -3.746600     1XA   0  0.00000  0.00000 VAYK C16    12
  44     1 1     0 0     0 0     0 0     0 0     0 0    6.996200   10.479800    0.365300     1XA   0  0.45700  0.45700 VAYK H14    13
  43     8 1     0 0     0 0     0 0     0 0     0 0    2.260200   12.582200    2.598200     1XA   0  0.40000  0.40000 VAYK H15    14
  43     8 1     0 0     0 0     0 0     0 0     0 0    3.430500   12.896500    3.747600     1XA   0  0.40000  0.40000 VAYK H16    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.291300   11.278800   -1.005200     1XA   0  0.15000  0.15000 VAYK H17    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.252500   11.167300    2.699300     1XA   0  0.00000  0.00000 VAYK H18    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.155000   10.659700    4.001700     1XA   0  0.00000  0.00000 VAYK H19    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.530200    9.540000    2.676800     1XA   0  0.00000  0.00000 VAYK H20    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.056000   12.337300    0.236800     1XA   0  0.00000  0.00000 VAYK H21    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.079300   13.773400   -0.109100     1XA   0  0.00000  0.00000 VAYK H22    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.141300   12.471900   -1.959300     1XA   0  0.00000  0.00000 VAYK H23    22
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.171200   13.889100   -2.310300     1XA   0  0.00000  0.00000 VAYK H24    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.556300   12.688400   -4.416000     1XA   0  0.00000  0.00000 VAYK H25    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.295200   11.200400   -3.776900     1XA   0  0.00000  0.00000 VAYK H26    25
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.309500   12.595800   -4.122300     1XA   0  0.00000  0.00000 VAYK H27    26
   26    [VAZHUZ,26,26,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    2.143200    5.582700    4.431500     1XA   0  0.08620  0.08620 UNCH C1      1
   2     1 1     3 2    17 1     0 0     0 0     0 0    2.845800    5.796000    3.228500     1XA   0 -0.15000 -0.15000 UNCH C2      2
   2     2 2     4 1    10 1     0 0     0 0     0 0    2.317300    6.624600    2.238600     1XA   0  0.08250  0.08250 UNCH C3      3
   2     3 1     5 2    11 1     0 0     0 0     0 0    1.076900    7.231900    2.460500     1XA   0  0.08250  0.08250 UNCH C4      4
   2     4 2     6 1    18 1     0 0     0 0     0 0    0.363900    7.024200    3.633500     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 2     5 1    19 1     0 0     0 0     0 0    0.895400    6.192900    4.620400     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     1 1     9 2    12 1     0 0     0 0     0 0    2.754100    4.664100    5.439600     1XA   0  0.56880  0.56880 UNCH C7      7
   3    10 1    20 1    21 1    22 1     0 0     0 0    4.151100    6.299900    0.759300     1XA   0  0.28000  0.28000 UNCH C8      8
  15     7 2     0 0     0 0     0 0     0 0     0 0    3.536200    3.804200    5.027800     1XA   0 -0.57000 -0.57000 UNCH O1      9
  16     3 1     8 1     0 0     0 0     0 0     0 0    2.897900    6.918100    1.031600     1XA   0 -0.36250 -0.36250 UNCH O2     10
  16     4 1    23 1     0 0     0 0     0 0     0 0    0.530700    8.050000    1.509600     1XA   0 -0.53250 -0.53250 UNCH O3     11
   2     7 1    15 1    16 2     0 0     0 0     0 0    2.452000    4.785200    6.853200     1XA   0  0.10150  0.10150 UNCH C9     12
   2    14 2    15 1    24 1     0 0     0 0     0 0    2.482900    4.302000    9.021400     1XA   0 -0.30160 -0.30160 UNCH C10    13
   2    13 2    16 1    25 1     0 0     0 0     0 0    1.752400    5.439000    8.778700     1XA   0  0.07720  0.07720 UNCH C11    14
  25    12 1    13 1    26 1     0 0     0 0     0 0    2.927000    3.900300    7.794200     1XA   0  0.03320  0.03320 UNCH N1     15
  25    12 2    14 1     0 0     0 0     0 0     0 0    1.741800    5.732300    7.438800     1XA   0 -0.56530 -0.56530 UNCH N2     16
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.804000    5.302800    3.094500     1XA   0  0.15000  0.15000 UNCH H1     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.600200    7.503400    3.777700     1XA   0  0.15000  0.15000 UNCH H2     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.314200    6.028400    5.524000     1XA   0  0.15000  0.15000 UNCH H3     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.473800    6.624300   -0.234700     1XA   0  0.00000  0.00000 UNCH H4     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.057100    5.209200    0.739600     1XA   0  0.00000  0.00000 UNCH H5     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.912700    6.620100    1.477900     1XA   0  0.00000  0.00000 UNCH H6     22
  42    11 1     0 0     0 0     0 0     0 0     0 0    1.180800    8.060400    0.780200     1XA   0  0.45000  0.45000 UNCH H7     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.721300    3.765500    9.928600     1XA   0  0.15000  0.15000 UNCH H8     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.235700    6.063800    9.496300     1XA   0  0.15000  0.15000 UNCH H9     25
  43    15 1     0 0     0 0     0 0     0 0     0 0    3.509200    3.100800    7.579600     1XA   0  0.27000  0.27000 UNCH H10    26
   26    [VECSAX,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 1     9 1     0 0     0 0     0 0     0 0    0.201100    0.119100    9.898000     1XA   0 -0.28700 -0.28700 UNCH S1      1
  49     7 1    10 1     0 0     0 0     0 0     0 0    0.077700   -0.301400   13.010800     1XA   0 -0.30000 -0.30000 UNCH S2      2
  49    14 2     0 0     0 0     0 0     0 0     0 0    2.637900   -3.675100   11.818200     1XA   0 -0.38000 -0.38000 UNCH S3      3
  49    14 1    15 1     0 0     0 0     0 0     0 0    3.912500   -1.056500   12.667000     1XA   0 -0.37100 -0.37100 UNCH S4      4
  49     9 1    19 1     0 0     0 0     0 0     0 0    3.134600    0.175600    8.963000     1XA   0 -0.44700 -0.44700 UNCH S5      5
  49     9 1    23 1     0 0     0 0     0 0     0 0    1.428200   -2.281800    8.329400     1XA   0 -0.44700 -0.44700 UNCH S6      6
   2     1 1     2 1     8 2     0 0     0 0     0 0    0.746100   -0.512200   11.416800     1XA   0  0.14000  0.14000 UNCH C1      7
   2     7 2     9 1    14 1     0 0     0 0     0 0    1.782600   -1.240500   10.974100     1XA   0 -0.20900 -0.20900 UNCH C2      8
   3     1 1     5 1     6 1     8 1     0 0     0 0    1.690400   -0.885200    9.510100     1XA   0  0.78900  0.78900 UNCH C3      9
   3     2 1    11 1    12 1    13 1     0 0     0 0   -0.044000    1.502000   13.026100     1XA   0  0.23000  0.23000 UNCH C4     10
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.348800    1.829400   14.023900     1XA   0  0.00000  0.00000 UNCH H1     11
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.793900    1.849600   12.310300     1XA   0  0.00000  0.00000 UNCH H2     12
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.922400    1.959200   12.795000     1XA   0  0.00000  0.00000 UNCH H3     13
   2     3 2     4 1     8 1     0 0     0 0     0 0    2.743000   -2.011100   11.774300     1XA   0  0.59200  0.59200 UNCH C5     14
   3     4 1    16 1    17 1    18 1     0 0     0 0    5.438900   -1.595100   11.864700     1XA   0  0.23000  0.23000 UNCH C6     15
  41    15 1     0 0     0 0     0 0     0 0     0 0    6.264800   -0.967500   12.210400     1XA   0  0.00000  0.00000 UNCH H4     16
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.363400   -1.498800   10.778600     1XA   0  0.00000  0.00000 UNCH H5     17
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.668000   -2.632600   12.121300     1XA   0  0.00000  0.00000 UNCH H6     18
   3     5 1    20 1    21 1    22 1     0 0     0 0    2.472000    0.800100    7.402000     1XA   0  0.23000  0.23000 UNCH C7     19
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.199000    1.493200    6.968800     1XA   0  0.00000  0.00000 UNCH H7     20
  41    19 1     0 0     0 0     0 0     0 0     0 0    1.538400    1.346900    7.551100     1XA   0  0.00000  0.00000 UNCH H8     21
  41    19 1     0 0     0 0     0 0     0 0     0 0    2.312800   -0.006100    6.682600     1XA   0  0.00000  0.00000 UNCH H9     22
   3     6 1    24 1    25 1    26 1     0 0     0 0   -0.102200   -3.004800    8.955400     1XA   0  0.23000  0.23000 UNCH C8     23
  41    23 1     0 0     0 0     0 0     0 0     0 0   -0.275000   -3.953200    8.438600     1XA   0  0.00000  0.00000 UNCH H10    24
  41    23 1     0 0     0 0     0 0     0 0     0 0   -0.955500   -2.355100    8.745400     1XA   0  0.00000  0.00000 UNCH H11    25
  41    23 1     0 0     0 0     0 0     0 0     0 0   -0.055100   -3.212500   10.025800     1XA   0  0.00000  0.00000 UNCH H12    26
   23    [VEDTED,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     7 1    10 2    11 2     0 0     0 0    0.699400    1.286100    5.623400     1XA   0  1.62600  1.62600 UNCH S1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    0.896100    1.358200    4.010300     1XA   0 -0.63800 -0.63800 UNCH N1      2
   2     2 2     9 1    12 1     0 0     0 0     0 0    2.078900    1.468900    3.488400     1XA   0  0.58500  0.58500 UNCH C1      3
  25     5 1     9 1    13 1     0 0     0 0     0 0    4.586800    1.469900    3.996800     1XA   0  0.04760  0.04760 UNCH N2      4
   2     4 1     6 2    15 1     0 0     0 0     0 0    5.295300    1.678500    5.149300     1XA   0  0.03650  0.03650 UNCH C2      5
  25     5 2     8 1     0 0     0 0     0 0     0 0    4.501000    1.883900    6.175900     1XA   0 -0.56530 -0.56530 UNCH N3      6
  25     1 1     8 1    14 1     0 0     0 0     0 0    2.070300    1.913800    6.391800     1XA   0 -0.63870 -0.63870 UNCH N4      7
   2     6 1     7 1     9 2     0 0     0 0     0 0    3.238900    1.790900    5.664500     1XA   0  0.37220  0.37220 UNCH C3      8
   2     3 1     4 1     8 2     0 0     0 0     0 0    3.254800    1.573400    4.307000     1XA   0 -0.23660 -0.23660 UNCH C4      9
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.621300   -0.114100    5.994900     1XA   0 -0.65000 -0.65000 UNCH O1     10
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.398900    2.168100    5.969100     1XA   0 -0.65000 -0.65000 UNCH O2     11
  25     3 1    16 1    17 1     0 0     0 0     0 0    2.125900    1.510700    2.116700     1XA   0 -0.85000 -0.85000 UNCH N5     12
   3     4 1    18 1    19 1    20 1     0 0     0 0    5.168100    1.136800    2.720800     1XA   0  0.25560  0.25560 UNCH C5     13
   3     7 1    21 1    22 1    23 1     0 0     0 0    2.093500    1.856400    7.853400     1XA   0  0.35570  0.35570 UNCH C6     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.377600    1.661500    5.188100     1XA   0  0.15000  0.15000 UNCH H1     15
  43    12 1     0 0     0 0     0 0     0 0     0 0    2.711600    2.247300    1.741200     1XA   0  0.40000  0.40000 UNCH H2     16
  43    12 1     0 0     0 0     0 0     0 0     0 0    1.185000    1.578100    1.734200     1XA   0  0.40000  0.40000 UNCH H3     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.232300    0.921400    2.849600     1XA   0  0.00000  0.00000 UNCH H4     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.044600    1.991100    2.051100     1XA   0  0.00000  0.00000 UNCH H5     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.666700    0.251100    2.323300     1XA   0  0.00000  0.00000 UNCH H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.416500    0.869400    8.198500     1XA   0  0.00000  0.00000 UNCH H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.106100    2.073600    8.272100     1XA   0  0.00000  0.00000 UNCH H8     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.780000    2.611500    8.250500     1XA   0  0.00000  0.00000 UNCH H9     23
   23    [VEHCOA,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     8 1    13 1     0 0     0 0     0 0   -0.170400    1.034000    7.232100     1XA   0  0.29960  0.29960 UNCH N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -0.943200    1.350900    6.185200     1XA   0 -0.70680 -0.70680 UNCH N2      2
   2     2 2     4 1    14 1     0 0     0 0     0 0   -1.455900    2.534800    6.515100     1XA   0  0.13880  0.13880 UNCH C1      3
   2     3 1     5 1     8 2     0 0     0 0     0 0   -1.011100    2.977700    7.776000     1XA   0  0.07900  0.07900 UNCH C2      4
  31     4 1     6 1     7 2     0 0     0 0     0 0   -1.400300    4.220700    8.388800     1XA   0  0.96100  0.96100 UNCH N3      5
  18     5 1     0 0     0 0     0 0     0 0     0 0   -0.935900    4.489800    9.501800     1XA   0 -0.52000 -0.52000 UNCH O1      6
  15     5 2     0 0     0 0     0 0     0 0     0 0   -2.180800    4.934500    7.745700     1XA   0 -0.52000 -0.52000 UNCH O2      7
   2     1 1     4 2     9 1     0 0     0 0     0 0   -0.154400    1.973200    8.249200     1XA   0 -0.42560 -0.42560 UNCH C3      8
  60     8 1    10 1    11 1    12 1     0 0     0 0    0.876900    1.713400    9.818300     1XA   0  0.51550  0.51550 UNCH SI1     9
   3     9 1    15 1    16 1    17 1     0 0     0 0    2.105600    3.093000    9.883900     1XA   0 -0.08050 -0.08050 UNCH C4     10
   3     9 1    18 1    19 1    20 1     0 0     0 0    1.726300    0.069500    9.605500     1XA   0 -0.08050 -0.08050 UNCH C5     11
   3     9 1    21 1    22 1    23 1     0 0     0 0   -0.309100    1.670400   11.235500     1XA   0 -0.08050 -0.08050 UNCH C6     12
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.329400    0.149900    7.194600     1XA   0  0.27000  0.27000 UNCH H1     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.131700    3.026700    5.825600     1XA   0  0.15000  0.15000 UNCH H2     14
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.627800    4.067000   10.017700     1XA   0  0.00000  0.00000 UNCH H3     15
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.700900    3.137900    8.966400     1XA   0  0.00000  0.00000 UNCH H4     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.799500    2.953900   10.719000     1XA   0  0.00000  0.00000 UNCH H5     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.347800   -0.156900   10.477500     1XA   0  0.00000  0.00000 UNCH H6     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.376300    0.068300    8.725100     1XA   0  0.00000  0.00000 UNCH H7     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.000500   -0.742200    9.495100     1XA   0  0.00000  0.00000 UNCH H8     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.210700    1.428800   12.168100     1XA   0  0.00000  0.00000 UNCH H9     21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.081400    0.909700   11.083500     1XA   0  0.00000  0.00000 UNCH H10    22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.812400    2.629500   11.383600     1XA   0  0.00000  0.00000 UNCH H11    23
   27    [VEHZOX,27,27,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    2.867100    1.842500   10.101100     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  49     5 2     6 2     7 1    10 1     0 0     0 0    1.628200    3.214000    5.657400     1XA   0  1.50500  1.50500 UNCH S1      2
  16     9 1    11 1     0 0     0 0     0 0     0 0    4.379100    2.850000    6.502700     1XA   0 -0.22670 -0.22670 UNCH O1      3
  16    14 1    15 1     0 0     0 0     0 0     0 0    6.520800    4.154600    2.666900     1XA   0 -0.56000 -0.56000 UNCH O2      4
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.416900    2.513500    5.282200     1XA   0 -0.65000 -0.65000 UNCH O3      5
  15     2 2     0 0     0 0     0 0     0 0     0 0    1.658000    4.663300    5.668100     1XA   0 -0.65000 -0.65000 UNCH O4      6
  25     2 1     9 2     0 0     0 0     0 0     0 0    2.834700    2.683000    4.740800     1XA   0 -0.63800 -0.63800 UNCH N1      7
  25     9 1    13 1    16 1     0 0     0 0     0 0    5.138000    2.347000    4.403300     1XA   0 -0.78820 -0.78820 UNCH N2      8
   2     3 1     7 2     8 1     0 0     0 0     0 0    4.038800    2.641800    5.193500     1XA   0  0.65000  0.65000 UNCH C1      9
   2     2 1    11 2    17 1     0 0     0 0     0 0    2.100300    2.656300    7.207000     1XA   0 -0.16700 -0.16700 UNCH C2     10
   2     3 1    10 2    12 1     0 0     0 0     0 0    3.404900    2.597500    7.491200     1XA   0 -0.06150 -0.06150 UNCH C3     11
   3     1 1    11 1    18 1    19 1     0 0     0 0    4.021300    2.252000    8.817900     1XA   0  0.42820  0.42820 UNCH C4     12
   3     8 1    14 1    20 1    21 1     0 0     0 0    4.968500    2.274800    2.935900     1XA   0  0.36910  0.36910 UNCH C5     13
   3     4 1    13 1    22 1    23 1     0 0     0 0    5.209700    3.664400    2.326700     1XA   0  0.28000  0.28000 UNCH C6     14
   3     4 1    16 1    24 1    25 1     0 0     0 0    6.689500    4.227100    4.093600     1XA   0  0.28000  0.28000 UNCH C7     15
   3     8 1    15 1    26 1    27 1     0 0     0 0    6.482800    2.850100    4.745300     1XA   0  0.36910  0.36910 UNCH C8     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.307000    2.458200    7.910600     1XA   0  0.15000  0.15000 UNCH H1     17
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.687900    1.391700    8.700700     1XA   0  0.00000  0.00000 UNCH H2     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    4.618000    3.096400    9.177000     1XA   0  0.00000  0.00000 UNCH H3     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.982500    1.890300    2.654300     1XA   0  0.00000  0.00000 UNCH H4     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.710300    1.570000    2.540700     1XA   0  0.00000  0.00000 UNCH H5     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.151600    3.608700    1.235300     1XA   0  0.00000  0.00000 UNCH H6     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.461100    4.388200    2.669100     1XA   0  0.00000  0.00000 UNCH H7     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.989300    4.968100    4.496900     1XA   0  0.00000  0.00000 UNCH H8     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    7.706100    4.582300    4.288000     1XA   0  0.00000  0.00000 UNCH H9     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    7.223200    2.145000    4.347700     1XA   0  0.00000  0.00000 UNCH H10    26
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.646800    2.906500    5.825900     1XA   0  0.00000  0.00000 UNCH H11    27
   24    [VEJWOW,24,24,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    0.459300    2.745100    8.161300     1XA   0 -0.08000 -0.08000 UNCH S1      1
   2     1 1     3 2    16 1     0 0     0 0     0 0    0.538900    2.350400    6.522700     1XA   0  0.16400  0.16400 UNCH C1      2
   2     2 2     4 1    17 1     0 0     0 0     0 0    1.713400    1.743400    6.164000     1XA   0  0.12300  0.12300 UNCH C2      3
   2     3 1     5 2    18 1     0 0     0 0     0 0    2.582200    1.602700    7.295500     1XA   0  0.12300  0.12300 UNCH C3      4
   2     1 1     4 2     6 1     0 0     0 0     0 0    2.035600    2.110400    8.473600     1XA   0 -0.14000 -0.14000 UNCH C4      5
   3     5 1     7 1    11 1    15 1     0 0     0 0    2.649300    2.147900    9.879000     1XA   0  0.59200  0.59200 UNCH C5      6
   2     6 1     8 1    10 2     0 0     0 0     0 0    3.094200    0.760500   10.352200     1XA   0  0.65900  0.65900 UNCH C6      7
  16     7 1     9 1     0 0     0 0     0 0     0 0    2.304800   -0.234100    9.836900     1XA   0 -0.43000 -0.43000 UNCH O1      8
   3     8 1    19 1    20 1    21 1     0 0     0 0    2.659800   -1.551300   10.264300     1XA   0  0.28000  0.28000 UNCH C7      9
  15     7 2     0 0     0 0     0 0     0 0     0 0    4.003200    0.545800   11.148500     1XA   0 -0.57000 -0.57000 UNCH O2     10
   2     6 1    12 1    14 2     0 0     0 0     0 0    1.721800    2.784600   10.918400     1XA   0  0.65900  0.65900 UNCH C8     11
  16    11 1    13 1     0 0     0 0     0 0     0 0    0.951700    1.843200   11.547700     1XA   0 -0.43000 -0.43000 UNCH O3     12
   3    12 1    22 1    23 1    24 1     0 0     0 0    0.036500    2.374300   12.510000     1XA   0  0.28000  0.28000 UNCH C9     13
  15    11 2     0 0     0 0     0 0     0 0     0 0    1.610300    3.988100   11.133100     1XA   0 -0.57000 -0.57000 UNCH O4     14
  57     6 1     0 0     0 0     0 0     0 0     0 0    4.130900    3.202400    9.791600     1XA   0 -0.29000 -0.29000 UNCH CL1    15
  57     2 1     0 0     0 0     0 0     0 0     0 0   -0.806800    2.728700    5.518400     1XA   0 -0.12400 -0.12400 UNCH CL2    16
  57     3 1     0 0     0 0     0 0     0 0     0 0    2.104900    1.211900    4.579600     1XA   0 -0.12300 -0.12300 UNCH CL3    17
  57     4 1     0 0     0 0     0 0     0 0     0 0    4.134600    0.865500    7.174800     1XA   0 -0.12300 -0.12300 UNCH CL4    18
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.985000   -2.258500    9.774400     1XA   0  0.00000  0.00000 UNCH H1     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.685800   -1.787800    9.965900     1XA   0  0.00000  0.00000 UNCH H2     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.536300   -1.646800   11.347500     1XA   0  0.00000  0.00000 UNCH H3     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.576500    2.903600   13.301100     1XA   0  0.00000  0.00000 UNCH H4     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.688200    3.034100   12.023200     1XA   0  0.00000  0.00000 UNCH H5     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.504000    1.536900   12.959600     1XA   0  0.00000  0.00000 UNCH H6     24
   25    [VEKMON,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    13 1    10 1     2 2     0 0     0 0     0 0    5.044600    6.645800    8.434000     1XA   0  0.21100  0.21100 VEKM C1      1
   2     1 2    14 1     3 1     0 0     0 0     0 0    5.539800    5.756800    7.481300     1XA   0 -0.15000 -0.15000 VEKM C2      2
   2     2 1    11 1     4 2     0 0     0 0     0 0    6.472500    6.155100    6.523300     1XA   0  0.10000  0.10000 VEKM C3      3
   2     3 2    15 1     5 1     0 0     0 0     0 0    6.853900    7.496400    6.586700     1XA   0 -0.15000 -0.15000 VEKM C4      4
   2     4 1    16 1    10 2     0 0     0 0     0 0    6.339200    8.363100    7.552300     1XA   0  0.21100  0.21100 VEKM C5      5
   2    12 2    10 1     7 1     0 0     0 0     0 0    4.879200    8.803700    9.492000     1XA   0  0.90200  0.90200 VEKM C6      6
   3     6 1    19 1    18 1    17 1     0 0     0 0    5.326600   10.232600    9.511100     1XA   0  0.06100  0.06100 VEKM C7      7
   3    22 1    21 1    20 1    11 1     0 0     0 0    8.108300    5.665300    4.724400     1XA   0  0.36910  0.36910 VEKM C8      8
   3    25 1    24 1    23 1    11 1     0 0     0 0    6.683000    3.851900    5.628100     1XA   0  0.36910  0.36910 VEKM C9      9
  31     1 1     5 2     6 1     0 0     0 0     0 0    5.441100    7.942800    8.472500     1XA   0 -0.11500 -0.11500 VEKM N1     10
  25     3 1     8 1     9 1     0 0     0 0     0 0    6.955800    5.291200    5.550600     1XA   0 -0.83820 -0.83820 VEKM N2     11
  15     6 2     0 0     0 0     0 0     0 0     0 0    4.076300    8.322500   10.278200     1XA   0 -0.57000 -0.57000 VEKM O1     12
  41     1 1     0 0     0 0     0 0     0 0     0 0    4.317700    6.310900    9.172200     1XA   0  0.15000  0.15000 VEKM H1     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.165100    4.736600    7.513300     1XA   0  0.15000  0.15000 VEKM H2     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.564100    7.909600    5.874200     1XA   0  0.15000  0.15000 VEKM H3     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.663600    9.398900    7.564100     1XA   0  0.15000  0.15000 VEKM H4     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.819200   10.752900   10.329300     1XA   0  0.00000  0.00000 VEKM H5     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.403000   10.291600    9.689500     1XA   0  0.00000  0.00000 VEKM H6     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.055100   10.728400    8.576000     1XA   0  0.00000  0.00000 VEKM H7     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.894400    6.564600    4.137000     1XA   0  0.00000  0.00000 VEKM H8     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.993000    5.836100    5.347400     1XA   0  0.00000  0.00000 VEKM H9     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.359400    4.881900    4.000800     1XA   0  0.00000  0.00000 VEKM H10    22
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.127100    3.421400    6.532200     1XA   0  0.00000  0.00000 VEKM H11    23
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.605500    3.655100    5.618900     1XA   0  0.00000  0.00000 VEKM H12    24
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.096600    3.315500    4.767000     1XA   0  0.00000  0.00000 VEKM H13    25
   24    [VENYUI,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1     4 1     8 1     0 0     0 0    4.712900    3.279000    6.984500     1XA   0 -0.06000 -0.06000 UNCH C1      1
   3     1 1     3 1     6 1     9 1     0 0     0 0    5.277200    1.964600    6.476900     1XA   0 -0.06000 -0.06000 UNCH C2      2
   3     1 1     2 1    10 1    14 1     0 0     0 0    4.148800    1.964600    7.492000     1XA   0 -0.06000 -0.06000 UNCH C3      3
   2     1 1     5 2    15 1     0 0     0 0     0 0    5.553900    4.079800    7.919300     1XA   0 -0.08000 -0.08000 UNCH C4      4
   2     4 2    11 1    16 1     0 0     0 0     0 0    5.553800    5.424300    7.919300     1XA   0 -0.30000 -0.30000 UNCH C5      5
   2     2 1     7 2    17 1     0 0     0 0     0 0    6.633700    1.564300    6.947900     1XA   0 -0.08000 -0.08000 UNCH C6      6
   2     6 2    12 1    13 1     0 0     0 0     0 0    7.499300    0.892100    6.169100     1XA   0 -0.30000 -0.30000 UNCH C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    4.095200    3.848200    6.297800     1XA   0  0.10000  0.10000 UNCH H1      8
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.025800    1.680100    5.460600     1XA   0  0.10000  0.10000 UNCH H2      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.164700    1.680000    7.135000     1XA   0  0.10000  0.10000 UNCH H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.934100    5.988000    7.230500     1XA   0  0.15000  0.15000 UNCH H4     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.242600    0.610300    5.153700     1XA   0  0.15000  0.15000 UNCH H5     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    8.482000    0.610300    6.531500     1XA   0  0.15000  0.15000 UNCH H6     13
   2     3 1    18 1    19 2     0 0     0 0     0 0    4.474300    1.564200    8.890600     1XA   0 -0.08000 -0.08000 UNCH C6F    14
   3     4 1    17 1    18 1    20 1     0 0     0 0    6.394900    3.279100    8.854100     1XA   0 -0.06000 -0.06000 UNCH C1F    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.173600    5.988000    8.608200     1XA   0  0.15000  0.15000 UNCH H4F    16
   3     6 1    15 1    18 1    21 1     0 0     0 0    6.959200    1.964700    8.346500     1XA   0 -0.06000 -0.06000 UNCH C3F    17
   3    14 1    15 1    17 1    22 1     0 0     0 0    5.830800    1.964600    9.361600     1XA   0 -0.06000 -0.06000 UNCH C2F    18
   2    14 2    23 1    24 1     0 0     0 0     0 0    3.608700    0.891900    9.669300     1XA   0 -0.30000 -0.30000 UNCH C7F    19
  41    15 1     0 0     0 0     0 0     0 0     0 0    7.012700    3.848200    9.540700     1XA   0  0.10000  0.10000 UNCH H1F    20
  41    17 1     0 0     0 0     0 0     0 0     0 0    7.943300    1.680100    8.703500     1XA   0  0.10000  0.10000 UNCH H3F    21
  41    18 1     0 0     0 0     0 0     0 0     0 0    6.082100    1.680000   10.377900     1XA   0  0.10000  0.10000 UNCH H2F    22
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.865500    0.610000   10.684700     1XA   0  0.15000  0.15000 UNCH H5F    23
  41    19 1     0 0     0 0     0 0     0 0     0 0    2.626100    0.610000    9.307000     1XA   0  0.15000  0.15000 UNCH H6F    24
   24    [VETWAS,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     4 1     5 2    13 1     0 0     0 0     0 0    2.659800    3.682000    0.094700     1XA   0  0.18650  0.18650 UNCH C1      1
   2     3 2     4 1     6 1     0 0     0 0     0 0    3.747100    2.446600    1.557300     1XA   0 -0.07160 -0.07160 UNCH C2      2
   2     2 2     5 1     7 1     0 0     0 0     0 0    2.650500    1.779300    1.089900     1XA   0  0.30620  0.30620 UNCH C3      3
  25     1 1     2 1    12 1     0 0     0 0     0 0    3.768300    3.648300    0.906100     1XA   0  0.03320  0.03320 UNCH N1      4
  25     1 2     3 1     0 0     0 0     0 0     0 0    1.961000    2.565600    0.173600     1XA   0 -0.56530 -0.56530 UNCH N2      5
  31     2 1     8 1     9 2     0 0     0 0     0 0    4.712800    2.118300    2.527300     1XA   0  0.96000  0.96000 UNCH N3      6
  31     3 1    10 1    11 2     0 0     0 0     0 0    2.215000    0.445200    1.385200     1XA   0  0.96100  0.96100 UNCH N4      7
  18     6 1     0 0     0 0     0 0     0 0     0 0    4.406300    1.258400    3.353400     1XA   0 -0.52000 -0.52000 UNCH O1      8
  15     6 2     0 0     0 0     0 0     0 0     0 0    5.761100    2.770500    2.487800     1XA   0 -0.52000 -0.52000 UNCH O2      9
  18     7 1     0 0     0 0     0 0     0 0     0 0    1.009300    0.288900    1.610300     1XA   0 -0.52000 -0.52000 UNCH O3     10
  15     7 2     0 0     0 0     0 0     0 0     0 0    3.081100   -0.437000    1.354300     1XA   0 -0.52000 -0.52000 UNCH O4     11
  43     4 1     0 0     0 0     0 0     0 0     0 0    4.454900    4.389000    1.006800     1XA   0  0.27000  0.27000 UNCH H1     12
   2     1 1    14 1    15 2     0 0     0 0     0 0    2.331800    4.796000   -0.723600     1XA   0  0.18650  0.18650 UNCH C1B    13
  25    13 1    16 1    17 1     0 0     0 0     0 0    1.223300    4.829700   -1.534900     1XA   0  0.03320  0.03320 UNCH N1B    14
  25    13 2    18 1     0 0     0 0     0 0     0 0    3.030600    5.912400   -0.802400     1XA   0 -0.56530 -0.56530 UNCH N2B    15
   2    14 1    18 2    19 1     0 0     0 0     0 0    1.244400    6.031400   -2.186100     1XA   0 -0.07160 -0.07160 UNCH C2B    16
  43    14 1     0 0     0 0     0 0     0 0     0 0    0.536700    4.089000   -1.635600     1XA   0  0.27000  0.27000 UNCH H1B    17
   2    15 1    16 2    20 1     0 0     0 0     0 0    2.341100    6.698700   -1.718700     1XA   0  0.30620  0.30620 UNCH C3B    18
  31    16 1    21 1    22 2     0 0     0 0     0 0    0.278800    6.359700   -3.156100     1XA   0  0.96000  0.96000 UNCH N3B    19
  31    18 1    23 1    24 2     0 0     0 0     0 0    2.776500    8.032800   -2.014000     1XA   0  0.96100  0.96100 UNCH N4B    20
  18    19 1     0 0     0 0     0 0     0 0     0 0    0.585300    7.219600   -3.982300     1XA   0 -0.52000 -0.52000 UNCH O1B    21
  15    19 2     0 0     0 0     0 0     0 0     0 0   -0.769500    5.707600   -3.116600     1XA   0 -0.52000 -0.52000 UNCH O2B    22
  18    20 1     0 0     0 0     0 0     0 0     0 0    3.982300    8.189100   -2.239100     1XA   0 -0.52000 -0.52000 UNCH O3B    23
  15    20 2     0 0     0 0     0 0     0 0     0 0    1.910400    8.915000   -1.983100     1XA   0 -0.52000 -0.52000 UNCH O4B    24
   29    [VEVDIJ,29,29,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   -0.219700    2.927500    7.023200     1XA   0 -0.22730 -0.22730 VEVD CL1     1
  57     9 1     0 0     0 0     0 0     0 0     0 0    1.719200    1.548300    5.341400     1XA   0 -0.22730 -0.22730 VEVD CL2     2
  15     6 2     0 0     0 0     0 0     0 0     0 0   -1.563200   -1.779100    8.998400     1XA   0 -0.70000 -0.70000 VEVD O1      3
   3     5 1     8 1     9 1    10 1     0 0     0 0    0.659600    0.294700    7.670900     1XA   0 -0.19000 -0.19000 VEVD C1      4
   3     4 1     6 1    17 1    18 1     0 0     0 0    0.008100    0.440900    9.037300     1XA   0  0.09500  0.09500 VEVD C2      5
  53     3 2     5 1     7 1    11 1     0 0     0 0   -1.639700   -0.283000    8.803700     1XA   0  0.83900  0.83900 VEVD P1      6
   3     6 1     8 1    19 1    20 1     0 0     0 0   -1.785200    0.089500    7.035700     1XA   0  0.09500  0.09500 VEVD C3      7
   3     4 1     7 1     9 1    21 1     0 0     0 0   -0.362300    0.139200    6.557600     1XA   0 -0.19500 -0.19500 VEVD C4      8
   3     1 1     2 1     4 1     8 1     0 0     0 0    0.501200    1.377600    6.609500     1XA   0  0.45460  0.45460 VEVD C5      9
   3     4 1    22 1    23 1    24 1     0 0     0 0    1.857000   -0.620100    7.661500     1XA   0  0.09500  0.09500 VEVD C6     10
   2     6 1    12 2    16 1     0 0     0 0     0 0   -2.857300    0.571100    9.747600     1XA   0 -0.13900 -0.13900 VEVD C7     11
   2    11 2    13 1    25 1     0 0     0 0     0 0   -3.677300   -0.152500   10.624900     1XA   0 -0.15000 -0.15000 VEVD C8     12
   2    12 1    14 2    26 1     0 0     0 0     0 0   -4.652200    0.490100   11.388900     1XA   0 -0.15000 -0.15000 VEVD C9     13
   2    13 2    15 1    27 1     0 0     0 0     0 0   -4.819700    1.868300   11.284800     1XA   0 -0.15000 -0.15000 VEVD C10    14
   2    14 1    16 2    28 1     0 0     0 0     0 0   -4.013100    2.601600   10.417800     1XA   0 -0.15000 -0.15000 VEVD C11    15
   2    11 1    15 2    29 1     0 0     0 0     0 0   -3.037900    1.956600    9.653900     1XA   0 -0.15000 -0.15000 VEVD C12    16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.048700    1.484300    9.355700     1XA   0  0.00000  0.00000 VEVD H1     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.541900   -0.111000    9.817600     1XA   0  0.00000  0.00000 VEVD H2     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.343400   -0.708200    6.536100     1XA   0  0.00000  0.00000 VEVD H3     19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.310200    1.030700    6.856700     1XA   0  0.00000  0.00000 VEVD H4     20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.172500   -0.589800    5.778400     1XA   0  0.10000  0.10000 VEVD H5     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.635900   -1.544800    8.205900     1XA   0  0.00000  0.00000 VEVD H6     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.161700   -0.911900    6.651700     1XA   0  0.00000  0.00000 VEVD H7     23
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.706300   -0.130900    8.149100     1XA   0  0.00000  0.00000 VEVD H8     24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.553300   -1.231700   10.712800     1XA   0  0.15000  0.15000 VEVD H9     25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.279400   -0.086400   12.064200     1XA   0  0.15000  0.15000 VEVD H10    26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.578700    2.370400   11.879200     1XA   0  0.15000  0.15000 VEVD H11    27
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.144000    3.678000   10.336400     1XA   0  0.15000  0.15000 VEVD H12    28
  41    16 1     0 0     0 0     0 0     0 0     0 0   -2.422900    2.552600    8.985800     1XA   0  0.15000  0.15000 VEVD H13    29
   31    [VEWZOM,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    19 1    18 1     2 2     0 0     0 0     0 0    7.889500    3.890500   10.873700     1XA   0  0.03650  0.03650 VEWZ C1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0    7.207300    3.518000   11.939100     1XA   0 -0.33810 -0.33810 VEWZ N1      2
  25     2 1     4 2     0 0     0 0     0 0     0 0    5.864300    3.651200   11.661400     1XA   0 -0.33810 -0.33810 VEWZ N2      3
   2     3 2    18 1     5 1     0 0     0 0     0 0    5.785300    4.100500   10.434100     1XA   0  0.11150  0.11150 VEWZ C2      4
   2     4 1    10 2     6 1     0 0     0 0     0 0    4.599600    4.403700    9.680300     1XA   0  0.78380  0.78380 VEWZ C3      5
  25     5 1    20 1     7 1     0 0     0 0     0 0    3.448600    4.203700   10.301600     1XA   0 -0.79390 -0.79390 VEWZ N3      6
   3     6 1    21 1     9 1     8 1     0 0     0 0    2.096300    4.421300    9.770200     1XA   0  0.48950  0.48950 VEWZ C4      7
   3     7 1    24 1    23 1    22 1     0 0     0 0    1.714800    5.875200   10.001900     1XA   0  0.00000  0.00000 VEWZ C5      8
   3     7 1    27 1    26 1    25 1     0 0     0 0    1.143800    3.471700   10.482500     1XA   0  0.00000  0.00000 VEWZ C6      9
  31     5 2    28 1    11 1     0 0     0 0     0 0    4.750900    4.856300    8.436500     1XA   0 -0.65340 -0.65340 VEWZ N4     10
   2    10 1    17 1    12 2     0 0     0 0     0 0    5.998200    5.030400    7.879700     1XA   0  0.34900  0.34900 VEWZ C7     11
   2    11 2    29 1    13 1     0 0     0 0     0 0    6.101000    5.508600    6.569400     1XA   0 -0.15000 -0.15000 VEWZ C8     12
   2    12 1    30 1    14 2     0 0     0 0     0 0    7.357600    5.693100    5.983900     1XA   0 -0.15000 -0.15000 VEWZ C9     13
   2    13 2    16 1    15 1     0 0     0 0     0 0    8.510800    5.400600    6.706000     1XA   0  0.19000  0.19000 VEWZ C10    14
  56    14 1     0 0     0 0     0 0     0 0     0 0    9.706700    5.581000    6.135600     1XA   0 -0.19000 -0.19000 VEWZ F1     15
   2    14 1    31 1    17 2     0 0     0 0     0 0    8.443900    4.924000    8.010300     1XA   0 -0.15000 -0.15000 VEWZ C11    16
   2    11 1    16 2    18 1     0 0     0 0     0 0    7.187800    4.739800    8.595000     1XA   0 -0.02300 -0.02300 VEWZ C12    17
  25     1 1     4 1    17 1     0 0     0 0     0 0    7.022800    4.269600    9.891300     1XA   0  0.32620  0.32620 VEWZ N5     18
  41     1 1     0 0     0 0     0 0     0 0     0 0    8.967500    3.897300   10.785400     1XA   0  0.15000  0.15000 VEWZ H1     19
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.549100    3.861400   11.261700     1XA   0  0.45000  0.45000 VEWZ H2     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.091300    4.195100    8.698600     1XA   0  0.00000  0.00000 VEWZ H3     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.746400    6.128200   11.067300     1XA   0  0.00000  0.00000 VEWZ H4     22
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.705700    6.079200    9.629800     1XA   0  0.00000  0.00000 VEWZ H5     23
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.409700    6.545700    9.485500     1XA   0  0.00000  0.00000 VEWZ H6     24
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.122100    3.587900   10.107200     1XA   0  0.00000  0.00000 VEWZ H7     25
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.135300    3.652300   11.563000     1XA   0  0.00000  0.00000 VEWZ H8     26
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.449700    2.431800   10.325800     1XA   0  0.00000  0.00000 VEWZ H9     27
  44    10 1     0 0     0 0     0 0     0 0     0 0    3.930200    5.080300    7.890800     1XA   0  0.45000  0.45000 VEWZ H10    28
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.215500    5.744600    5.983900     1XA   0  0.15000  0.15000 VEWZ H11    29
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.449000    6.064500    4.965200     1XA   0  0.15000  0.15000 VEWZ H12    30
  41    16 1     0 0     0 0     0 0     0 0     0 0    9.375000    4.711700    8.528700     1XA   0  0.15000  0.15000 VEWZ H13    31
   21    [VEXKOY,21,21,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   11.973800    2.449200   -1.254000     1XA   0 -0.56600 -0.56600 VEXK N1      1
   2     1 2    10 1     3 1     0 0     0 0     0 0   10.921600    2.687200   -0.427200     1XA   0  0.25600  0.25600 VEXK C1      2
   2     2 1     9 1     4 2     0 0     0 0     0 0   11.059600    2.856900    0.945300     1XA   0  0.14000  0.14000 VEXK C2      3
   2     3 2    16 1     5 1     0 0     0 0     0 0   12.288900    2.797100    1.586700     1XA   0 -0.15000 -0.15000 VEXK C3      4
   2     4 1    17 1     6 2     0 0     0 0     0 0   13.378600    2.553100    0.748900     1XA   0 -0.15000 -0.15000 VEXK C4      5
   2     1 1     5 2     7 1     0 0     0 0     0 0   13.175700    2.391000   -0.625100     1XA   0  0.38300  0.38300 VEXK C5      6
   1     6 1     8 3     0 0     0 0     0 0     0 0   14.301300    2.139700   -1.485400     1XA   0  0.48410  0.48410 VEXK C6      7
  24     7 3     0 0     0 0     0 0     0 0     0 0   15.237200    1.938400   -2.144500     1XA   0 -0.55710 -0.55710 VEXK N2      8
  16     3 1    15 1     0 0     0 0     0 0     0 0    9.850300    3.080100    1.524800     1XA   0 -0.28000 -0.28000 VEXK O1      9
   2     2 1    15 1    11 2     0 0     0 0     0 0    9.536600    2.814600   -0.707700     1XA   0  0.00000  0.00000 VEXK C7     10
   2    10 2    18 1    12 1     0 0     0 0     0 0    8.730500    2.754700   -1.859500     1XA   0 -0.15000 -0.15000 VEXK C8     11
   2    11 1    19 1    13 2     0 0     0 0     0 0    7.347300    2.938300   -1.724200     1XA   0 -0.15000 -0.15000 VEXK C9     12
   2    12 2    20 1    14 1     0 0     0 0     0 0    6.772000    3.176900   -0.473000     1XA   0 -0.15000 -0.15000 VEXK C10    13
   2    13 1    21 1    15 2     0 0     0 0     0 0    7.555000    3.240400    0.684800     1XA   0 -0.15000 -0.15000 VEXK C11    14
   2     9 1    10 1    14 2     0 0     0 0     0 0    8.926200    3.054300    0.521000     1XA   0  0.14000  0.14000 VEXK C12    15
  41     4 1     0 0     0 0     0 0     0 0     0 0   12.385600    2.930700    2.656600     1XA   0  0.15000  0.15000 VEXK H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   14.379000    2.490800    1.170600     1XA   0  0.15000  0.15000 VEXK H2     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.173800    2.569500   -2.834000     1XA   0  0.15000  0.15000 VEXK H3     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.713800    2.894100   -2.608100     1XA   0  0.15000  0.15000 VEXK H4     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.695200    3.315900   -0.396600     1XA   0  0.15000  0.15000 VEXK H5     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.122700    3.424500    1.661000     1XA   0  0.15000  0.15000 VEXK H6     21
   25    [VEXMOA,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2    15 1     0 0     0 0     0 0     0 0    7.666400    3.135000    4.242900     1XA   0 -0.51300 -0.51300 UNCH N1      1
   2     1 2     3 1     9 1     0 0     0 0     0 0    8.045100    2.215100    5.088400     1XA   0  0.27760  0.27760 UNCH C1      2
   2     2 1     4 2     8 1     0 0     0 0     0 0    7.007800    1.524700    5.929600     1XA   0  0.39620  0.39620 UNCH C2      3
   2     3 2     5 1    16 1     0 0     0 0     0 0    7.188400    0.220200    6.383500     1XA   0 -0.15000 -0.15000 UNCH C3      4
   2     4 1     6 2    17 1     0 0     0 0     0 0    6.185600   -0.359400    7.157900     1XA   0 -0.15000 -0.15000 UNCH C4      5
   2     5 2     7 1    18 1     0 0     0 0     0 0    5.040500    0.372300    7.450500     1XA   0 -0.15000 -0.15000 UNCH C5      6
   2     6 1     8 2    19 1     0 0     0 0     0 0    4.941200    1.661100    6.954000     1XA   0  0.16000  0.16000 UNCH C6      7
  25     3 1     7 2     0 0     0 0     0 0     0 0    5.894800    2.252000    6.204800     1XA   0 -0.62000 -0.62000 UNCH N2      8
   2     2 1    10 2    14 1     0 0     0 0     0 0    9.461900    1.799500    5.275300     1XA   0  0.08620  0.08620 UNCH C7      9
   2     9 2    11 1    20 1     0 0     0 0     0 0   10.086600    2.005600    6.509700     1XA   0 -0.15000 -0.15000 UNCH C8     10
   2    10 1    12 2    21 1     0 0     0 0     0 0   11.402900    1.581500    6.693100     1XA   0 -0.15000 -0.15000 UNCH C9     11
   2    11 2    13 1    22 1     0 0     0 0     0 0   12.087900    0.957300    5.648400     1XA   0 -0.15000 -0.15000 UNCH C10    12
   2    12 1    14 2    23 1     0 0     0 0     0 0   11.462800    0.758900    4.415600     1XA   0 -0.15000 -0.15000 UNCH C11    13
   2     9 1    13 2    24 1     0 0     0 0     0 0   10.147100    1.180300    4.225400     1XA   0 -0.15000 -0.15000 UNCH C12    14
  16     1 1    25 1     0 0     0 0     0 0     0 0    8.740100    3.719000    3.561200     1XA   0 -0.33700 -0.33700 UNCH O1     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.075800   -0.352200    6.138100     1XA   0  0.15000  0.15000 UNCH H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.295300   -1.376300    7.524400     1XA   0  0.15000  0.15000 UNCH H2     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.241100   -0.052500    8.047500     1XA   0  0.15000  0.15000 UNCH H3     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.064700    2.272200    7.150600     1XA   0  0.15000  0.15000 UNCH H4     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    9.559900    2.503900    7.319600     1XA   0  0.15000  0.15000 UNCH H5     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.898500    1.744400    7.646900     1XA   0  0.15000  0.15000 UNCH H6     21
  41    12 1     0 0     0 0     0 0     0 0     0 0   13.116100    0.633600    5.792100     1XA   0  0.15000  0.15000 UNCH H7     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   12.003600    0.283500    3.601300     1XA   0  0.15000  0.15000 UNCH H8     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.659900    1.037600    3.264200     1XA   0  0.15000  0.15000 UNCH H9     24
  42    15 1     0 0     0 0     0 0     0 0     0 0    8.295500    4.416100    3.044900     1XA   0  0.40000  0.40000 UNCH H10    25
   24    [VEYBIK,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     3 1     4 1     6 1     9 1     0 0     0 0   10.155400    4.057800    2.769700     1XA   0  0.75580  0.75580 UNCH SI1     1
  60     3 1     5 1     8 1    10 1     0 0     0 0   12.500800    4.660700    4.625200     1XA   0  0.75580  0.75580 UNCH SI2     2
  16     1 1     2 1     0 0     0 0     0 0     0 0   10.890400    4.699000    4.140600     1XA   0 -0.59480 -0.59480 UNCH O1      3
  16     1 1    11 1     0 0     0 0     0 0     0 0    8.717800    3.377200    3.256200     1XA   0 -0.69740 -0.69740 UNCH O2      4
  16     2 1    12 1     0 0     0 0     0 0     0 0   13.155700    6.137700    4.223500     1XA   0 -0.69740 -0.69740 UNCH O3      5
   3     1 1     7 1    13 1    14 1     0 0     0 0   11.353700    2.733000    2.073700     1XA   0 -0.08050 -0.08050 UNCH C1      6
   3     6 1     8 1    15 1    16 1     0 0     0 0   12.844300    3.109100    2.180900     1XA   0  0.00000  0.00000 UNCH C2      7
   3     2 1     7 1    17 1    18 1     0 0     0 0   13.342300    3.252000    3.632100     1XA   0 -0.08050 -0.08050 UNCH C3      8
   3     1 1    19 1    20 1    21 1     0 0     0 0    9.885900    5.379200    1.480200     1XA   0 -0.08050 -0.08050 UNCH C4      9
   3     2 1    22 1    23 1    24 1     0 0     0 0   12.660200    4.318900    6.448900     1XA   0 -0.08050 -0.08050 UNCH C5     10
  42     4 1     0 0     0 0     0 0     0 0     0 0    8.215100    3.895300    3.904500     1XA   0  0.40000  0.40000 UNCH H1     11
  42     5 1     0 0     0 0     0 0     0 0     0 0   12.652500    6.910700    4.524900     1XA   0  0.40000  0.40000 UNCH H2     12
  41     6 1     0 0     0 0     0 0     0 0     0 0   11.174200    1.796400    2.614400     1XA   0  0.00000  0.00000 UNCH H3     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   11.093900    2.558000    1.023800     1XA   0  0.00000  0.00000 UNCH H4     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   13.039200    4.035300    1.624500     1XA   0  0.00000  0.00000 UNCH H9     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   13.431900    2.320900    1.693900     1XA   0  0.00000  0.00000 UNCH H10    16
  41     8 1     0 0     0 0     0 0     0 0     0 0   13.173200    2.311100    4.168700     1XA   0  0.00000  0.00000 UNCH H11    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   14.422100    3.437800    3.632300     1XA   0  0.00000  0.00000 UNCH H12    18
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.235800    6.170500    1.865300     1XA   0  0.00000  0.00000 UNCH H13    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.416700    4.959700    0.585400     1XA   0  0.00000  0.00000 UNCH H14    20
  41     9 1     0 0     0 0     0 0     0 0     0 0   10.835400    5.834900    1.183800     1XA   0  0.00000  0.00000 UNCH H15    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   12.205100    3.358100    6.707300     1XA   0  0.00000  0.00000 UNCH H16    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   12.163300    5.097100    7.036000     1XA   0  0.00000  0.00000 UNCH H17    23
  41    10 1     0 0     0 0     0 0     0 0     0 0   13.711600    4.287500    6.749700     1XA   0  0.00000  0.00000 UNCH H18    24
   10    [VEYWAX,10,10,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    3.681800    1.194700    3.886500     1XA   0 -0.20900 -0.20900 VEYW CL1     1
  16     8 1     4 1     0 0     0 0     0 0     0 0    1.424200   -1.679100    2.672200     1XA   0 -0.33700 -0.33700 VEYW O1      2
  16     9 1     5 1     0 0     0 0     0 0     0 0    2.600200   -1.772000    7.013400     1XA   0 -0.33700 -0.33700 VEYW O2      3
  25     2 1     6 2     0 0     0 0     0 0     0 0    2.122700   -0.464200    2.627900     1XA   0 -0.51300 -0.51300 VEYW N1      4
  25     3 1     7 2     0 0     0 0     0 0     0 0    2.532900   -0.703200    6.110900     1XA   0 -0.51300 -0.51300 VEYW N2      5
   2     1 1     4 2     7 1     0 0     0 0     0 0    2.750300   -0.230900    3.740100     1XA   0  0.65900  0.65900 VEYW C1      6
   2     5 2     6 1    10 1     0 0     0 0     0 0    2.755200   -1.151300    4.917400     1XA   0  0.39000  0.39000 VEYW C2      7
  42     2 1     0 0     0 0     0 0     0 0     0 0    0.971800   -1.694800    1.805700     1XA   0  0.40000  0.40000 VEYW H1      8
  42     3 1     0 0     0 0     0 0     0 0     0 0    2.413300   -1.339600    7.868800     1XA   0  0.40000  0.40000 VEYW H2      9
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.957500   -2.210200    4.687300     1XA   0  0.06000  0.06000 VEYW H3     10
   20    [VEZBUX,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    0.814300    1.164300    7.944700     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  53     4 2     5 1     6 1     7 1     0 0     0 0   -1.969500    1.684800    7.069700     1XA   0  0.83900  0.83900 UNCH P1      2
  16     5 1     8 1     0 0     0 0     0 0     0 0   -2.007200    2.850300    9.412100     1XA   0 -0.36250 -0.36250 UNCH O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -2.886300    1.815000    5.879400     1XA   0 -0.70000 -0.70000 UNCH O2      4
   3     2 1     3 1    13 1    14 1     0 0     0 0   -1.858500    3.210900    8.011200     1XA   0  0.28000  0.28000 UNCH C1      5
   3     1 1     2 1    15 1    16 1     0 0     0 0   -0.304700    1.282100    6.580300     1XA   0  0.29000  0.29000 UNCH C2      6
   2     2 1     8 2    12 1     0 0     0 0     0 0   -2.521100    0.752500    8.411200     1XA   0 -0.13900 -0.13900 UNCH C3      7
   2     3 1     7 2     9 1     0 0     0 0     0 0   -2.459900    1.557700    9.546200     1XA   0  0.08250  0.08250 UNCH C4      8
   2     8 1    10 2    17 1     0 0     0 0     0 0   -2.822700    1.059200   10.785100     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     9 2    11 1    18 1     0 0     0 0     0 0   -3.269100   -0.261800   10.871500     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 1    12 2    19 1     0 0     0 0     0 0   -3.344600   -1.064200    9.723700     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2     7 1    11 2    20 1     0 0     0 0     0 0   -2.968300   -0.556200    8.479500     1XA   0 -0.15000 -0.15000 UNCH C8     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.907200    3.732800    7.880300     1XA   0  0.00000  0.00000 UNCH H1     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.677800    3.890700    7.757800     1XA   0  0.00000  0.00000 UNCH H2     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.291200    0.320300    6.060100     1XA   0  0.00000  0.00000 UNCH H3     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.083100    2.042400    5.896700     1XA   0  0.00000  0.00000 UNCH H4     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.764400    1.683700   11.670800     1XA   0  0.15000  0.15000 UNCH H5     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.563100   -0.670000   11.835600     1XA   0  0.15000  0.15000 UNCH H6     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -3.700600   -2.088800    9.805800     1XA   0  0.15000  0.15000 UNCH H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.030900   -1.171200    7.587000     1XA   0  0.15000  0.15000 UNCH H8     20
   31    [VICGAP,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     3 1     5 1    17 1     0 0     0 0     0 0    4.372500    3.790000    5.839900     1XA   0 -0.43910 -0.43910 UNCH N1      1
   2     4 2    17 1    18 1     0 0     0 0     0 0    6.638100    3.657000    5.689100     1XA   0  0.84100  0.84100 UNCH C1      2
   2     1 1    18 2    20 1     0 0     0 0     0 0    4.947300    2.909400    6.723100     1XA   0  0.55000  0.55000 UNCH C2      3
  15     2 2     0 0     0 0     0 0     0 0     0 0    7.771800    3.726400    5.236300     1XA   0 -0.57000 -0.57000 UNCH O1      4
   3     1 1    12 1    21 1    24 1     0 0     0 0    3.347100    4.734300    6.316400     1XA   0  0.64910  0.64910 UNCH C3      5
   3     8 1    13 1    21 1    22 1     0 0     0 0    2.909600    6.787400    7.393200     1XA   0  0.28000  0.28000 UNCH C4      6
   3     9 1    14 1    22 1    30 1     0 0     0 0    3.802800    7.924900    5.285100     1XA   0  0.28000  0.28000 UNCH C5      7
  16     6 1    31 1     0 0     0 0     0 0     0 0    1.620200    6.497800    7.964200     1XA   0 -0.68000 -0.68000 UNCH O2      8
  16     7 1    16 1     0 0     0 0     0 0     0 0    5.119200    7.623400    5.736800     1XA   0 -0.68000 -0.68000 UNCH O3      9
  41    19 1     0 0     0 0     0 0     0 0     0 0    5.353500    3.708300    3.245600     1XA   0  0.00000  0.00000 UNCH H1     10
  43    20 1     0 0     0 0     0 0     0 0     0 0    3.335700    1.843400    7.170500     1XA   0  0.40000  0.40000 UNCH H2     11
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.452800    4.151800    6.572200     1XA   0  0.00000  0.00000 UNCH H3     12
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.296700    7.668200    7.913400     1XA   0  0.00000  0.00000 UNCH H4     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.797900    7.853100    4.192600     1XA   0  0.00000  0.00000 UNCH H5     14
  42    23 1     0 0     0 0     0 0     0 0     0 0    3.999000    4.063900    8.770300     1XA   0  0.40000  0.40000 UNCH H6     15
  42     9 1     0 0     0 0     0 0     0 0     0 0    5.733000    8.193000    5.239300     1XA   0  0.40000  0.40000 UNCH H7     16
  25     1 1     2 1    19 1     0 0     0 0     0 0    5.526800    4.359900    5.212400     1XA   0 -0.34010 -0.34010 UNCH N2     17
  25     2 1     3 2     0 0     0 0     0 0     0 0    6.239700    2.809500    6.702200     1XA   0 -0.66100 -0.66100 UNCH N3     18
   3    10 1    17 1    25 1    26 1     0 0     0 0    5.458400    4.646300    3.800200     1XA   0  0.30010  0.30010 UNCH C6     19
  25     3 1    11 1    27 1     0 0     0 0     0 0    4.160000    2.249200    7.605100     1XA   0 -0.85000 -0.85000 UNCH N4     20
   3     5 1     6 1    23 1    28 1     0 0     0 0    3.792400    5.562000    7.533600     1XA   0  0.28000  0.28000 UNCH C7     21
   3     6 1     7 1    24 1    29 1     0 0     0 0    2.772400    6.961400    5.883800     1XA   0  0.28000  0.28000 UNCH C8     22
  16    15 1    21 1     0 0     0 0     0 0     0 0    3.544500    4.931300    8.800300     1XA   0 -0.68000 -0.68000 UNCH O4     23
  16     5 1    22 1     0 0     0 0     0 0     0 0    2.947400    5.653800    5.284100     1XA   0 -0.56000 -0.56000 UNCH O5     24
  41    19 1     0 0     0 0     0 0     0 0     0 0    4.622900    5.308800    3.573400     1XA   0  0.00000  0.00000 UNCH H8     25
  41    19 1     0 0     0 0     0 0     0 0     0 0    6.387500    5.131000    3.484700     1XA   0  0.00000  0.00000 UNCH H9     26
  43    20 1     0 0     0 0     0 0     0 0     0 0    4.694800    1.517900    8.071900     1XA   0  0.40000  0.40000 UNCH H10    27
  41    21 1     0 0     0 0     0 0     0 0     0 0    4.851700    5.832000    7.483400     1XA   0  0.00000  0.00000 UNCH H11    28
  41    22 1     0 0     0 0     0 0     0 0     0 0    1.767900    7.300900    5.607400     1XA   0  0.00000  0.00000 UNCH H12    29
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.574600    8.953900    5.579500     1XA   0  0.00000  0.00000 UNCH H13    30
  42     8 1     0 0     0 0     0 0     0 0     0 0    1.821600    6.032400    8.804000     1XA   0  0.40000  0.40000 UNCH H14    31
   35    [VICGET,35,35,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    3.078700    8.763800    6.363700     1XA   0 -0.62000 -0.62000 VICG N1      1
   2     1 1    10 1     3 2     0 0     0 0     0 0    2.119300    8.703900    5.430400     1XA   0  0.72000  0.72000 VICG C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    2.120200    7.945900    4.323300     1XA   0 -0.56700 -0.56700 VICG N2      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    3.243800    7.221800    4.196700     1XA   0  0.10540  0.10540 VICG C2      4
   2     4 2     7 1     6 1     0 0     0 0     0 0    4.315700    7.179200    5.070900     1XA   0  0.22720  0.22720 VICG C3      5
   2     1 2     5 1    11 1     0 0     0 0     0 0    4.186500    7.987100    6.189900     1XA   0  0.37400  0.37400 VICG C4      6
  25     5 1     8 2     0 0     0 0     0 0     0 0    5.287800    6.323700    4.606100     1XA   0 -0.56530 -0.56530 VICG N3      7
   2     7 2    22 1     9 1     0 0     0 0     0 0    4.808700    5.846600    3.474400     1XA   0  0.03650  0.03650 VICG C5      8
  25     4 1     8 1    14 1     0 0     0 0     0 0    3.575700    6.363600    3.182300     1XA   0  0.04760  0.04760 VICG N4      9
  25     2 1    24 1    23 1     0 0     0 0     0 0    1.000200    9.479500    5.651600     1XA   0 -0.90000 -0.90000 VICG N5     10
  49     6 1    13 1    12 2     0 0     0 0     0 0    5.438000    8.069200    7.464400     1XA   0  0.49800  0.49800 VICG S1     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    4.995000    7.111200    8.530000     1XA   0 -0.50000 -0.50000 VICG O1     12
  25    11 1    26 1    25 1     0 0     0 0     0 0    5.100400    9.643200    7.927600     1XA   0 -0.78200 -0.78200 VICG N6     13
   3     9 1    27 1    20 1    15 1     0 0     0 0    2.740100    6.090900    2.025500     1XA   0  0.53560  0.53560 VICG C6     14
   3    14 1    29 1    28 1    16 1     0 0     0 0    1.628800    5.086100    2.292500     1XA   0  0.00000  0.00000 VICG C7     15
   3    15 1    30 1    19 1    17 1     0 0     0 0    2.227700    3.784800    1.819900     1XA   0  0.28000  0.28000 VICG C8     16
   3    16 1    31 1    20 1    18 1     0 0     0 0    3.184600    4.201900    0.702500     1XA   0  0.28000  0.28000 VICG C9     17
   3    17 1    35 1    32 1    21 1     0 0     0 0    2.564800    4.113400   -0.694600     1XA   0  0.28000  0.28000 VICG C10    18
  16    16 1    33 1     0 0     0 0     0 0     0 0    2.978200    3.208900    2.891100     1XA   0 -0.68000 -0.68000 VICG O2     19
  16    14 1    17 1     0 0     0 0     0 0     0 0    3.552500    5.580400    0.949600     1XA   0 -0.56000 -0.56000 VICG O3     20
  16    18 1    34 1     0 0     0 0     0 0     0 0    1.441000    4.981700   -0.819600     1XA   0 -0.68000 -0.68000 VICG O4     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.307400    5.128600    2.834500     1XA   0  0.15000  0.15000 VICG H1     22
  43    10 1     0 0     0 0     0 0     0 0     0 0    0.203300    9.096200    5.162900     1XA   0  0.40000  0.40000 VICG H2     23
  43    10 1     0 0     0 0     0 0     0 0     0 0    0.888200    9.659400    6.639900     1XA   0  0.40000  0.40000 VICG H3     24
  43    13 1     0 0     0 0     0 0     0 0     0 0    4.981600    9.732800    8.934000     1XA   0  0.36000  0.36000 VICG H4     25
  43    13 1     0 0     0 0     0 0     0 0     0 0    4.225200    9.999700    7.536000     1XA   0  0.36000  0.36000 VICG H5     26
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.332000    7.055200    1.701700     1XA   0  0.00000  0.00000 VICG H6     27
  41    15 1     0 0     0 0     0 0     0 0     0 0    0.762000    5.336700    1.670900     1XA   0  0.00000  0.00000 VICG H7     28
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.302200    5.068300    3.337200     1XA   0  0.00000  0.00000 VICG H8     29
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.485400    3.046800    1.502200     1XA   0  0.00000  0.00000 VICG H9     30
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.103800    3.605800    0.723800     1XA   0  0.00000  0.00000 VICG H10    31
  41    18 1     0 0     0 0     0 0     0 0     0 0    3.293800    4.407200   -1.457400     1XA   0  0.00000  0.00000 VICG H12    32
  42    19 1     0 0     0 0     0 0     0 0     0 0    2.350000    2.905600    3.571500     1XA   0  0.40000  0.40000 VICG H13    33
  42    21 1     0 0     0 0     0 0     0 0     0 0    1.806200    5.885100   -0.868500     1XA   0  0.40000  0.40000 VICG H14    34
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.235200    3.092200   -0.908800     1XA   0  0.00000  0.00000 VICG H11    35
   27    [VICKIB,27,27,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    2.435000    2.858000    2.403900     1XA   0 -0.20900 -0.20900 VICK CL1     1
  49     3 2     5 2     0 0     0 0     0 0     0 0    5.155900    2.311000    1.632500     1XA   0  0.18100  0.18100 VICK S1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    4.974800    3.487700    0.737400     1XA   0 -0.50000 -0.50000 VICK O1      3
  15     7 2     0 0     0 0     0 0     0 0     0 0    1.913900   -0.317300    2.574100     1XA   0 -0.57000 -0.57000 VICK O2      4
   2     1 1     2 2     6 1     0 0     0 0     0 0    3.855700    1.907300    2.547300     1XA   0  0.46700  0.46700 VICK C1      5
   3     5 1     7 1    11 1    12 1     0 0     0 0    3.884800    0.766600    3.537600     1XA   0  0.12200  0.12200 VICK C2      6
   2     4 2     6 1     8 1     0 0     0 0     0 0    2.656100   -0.137900    3.526400     1XA   0  0.44800  0.44800 VICK C3      7
   3     7 1     9 1    15 1    16 1     0 0     0 0    2.537200   -0.850600    4.858400     1XA   0  0.06100  0.06100 VICK C4      8
   3     8 1    10 1    12 1    17 1     0 0     0 0    3.843000   -0.335400    5.509200     1XA   0  0.00000  0.00000 VICK C5      9
   3     9 1    11 1    18 1    19 1     0 0     0 0    5.018700   -1.008000    4.766600     1XA   0  0.00000  0.00000 VICK C6     10
   3     6 1    10 1    20 1    21 1     0 0     0 0    5.035400   -0.277800    3.406300     1XA   0  0.00000  0.00000 VICK C7     11
   3     6 1     9 1    13 1    14 1     0 0     0 0    3.933100    1.148600    5.051600     1XA   0  0.00000  0.00000 VICK C8     12
   3    12 1    22 1    23 1    24 1     0 0     0 0    2.764000    2.003100    5.583200     1XA   0  0.00000  0.00000 VICK C9     13
   3    12 1    25 1    26 1    27 1     0 0     0 0    5.229300    1.856700    5.493600     1XA   0  0.00000  0.00000 VICK C10    14
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.532000   -1.934900    4.725400     1XA   0  0.00000  0.00000 VICK H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.642600   -0.521200    5.390800     1XA   0  0.00000  0.00000 VICK H2     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.872100   -0.495700    6.589800     1XA   0  0.00000  0.00000 VICK H3     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.877400   -2.087200    4.645500     1XA   0  0.00000  0.00000 VICK H4     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.964200   -0.859800    5.298900     1XA   0  0.00000  0.00000 VICK H5     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.860900   -0.982300    2.583700     1XA   0  0.00000  0.00000 VICK H6     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.020400    0.171000    3.244400     1XA   0  0.00000  0.00000 VICK H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.785200    1.703500    5.198900     1XA   0  0.00000  0.00000 VICK H8     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.717000    1.943600    6.676800     1XA   0  0.00000  0.00000 VICK H9     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.896600    3.058900    5.322300     1XA   0  0.00000  0.00000 VICK H10    24
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.147300    1.367000    5.161600     1XA   0  0.00000  0.00000 VICK H11    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.262800    2.879800    5.101900     1XA   0  0.00000  0.00000 VICK H12    26
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.276700    1.917100    6.587000     1XA   0  0.00000  0.00000 VICK H13    27
   26    [VICPOM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    16 1    13 1     0 0     0 0     0 0     0 0    0.733800    6.684800    2.123600     1XA   0 -0.28000 -0.28000 VICP O1      1
  25    10 2     7 1     0 0     0 0     0 0     0 0   -1.818500    3.559300    2.050500     1XA   0 -0.62000 -0.62000 VICP N1      2
  31    17 1     8 1     7 2     0 0     0 0     0 0   -1.318400    1.735200    0.617500     1XA   0 -0.12500 -0.12500 VICP N2      3
  25    18 1    12 1    10 1     0 0     0 0     0 0   -0.214500    4.465200    3.579000     1XA   0 -0.86910 -0.86910 VICP N3      4
  25    19 1    11 1     9 1     0 0     0 0     0 0    1.599100    2.249000    2.415500     1XA   0  0.03320  0.03320 VICP N4      5
  25    11 2     8 1     0 0     0 0     0 0     0 0    0.947200    0.832100    0.825600     1XA   0 -0.56530 -0.56530 VICP N5      6
   2     2 1     3 2    20 1     0 0     0 0     0 0   -2.134100    2.660300    1.097300     1XA   0  0.52100  0.52100 VICP C1      7
   2     3 1     6 1     9 2     0 0     0 0     0 0   -0.060400    1.689200    1.139500     1XA   0  0.53420  0.53420 VICP C2      8
   2     5 1     8 2    10 1     0 0     0 0     0 0    0.303500    2.594400    2.117600     1XA   0 -0.15160 -0.15160 VICP C3      9
   2     2 2     4 1     9 1     0 0     0 0     0 0   -0.572700    3.565500    2.588900     1XA   0  0.41000  0.41000 VICP C4     10
   2     5 1     6 2    21 1     0 0     0 0     0 0    1.940600    1.190400    1.612700     1XA   0  0.03650  0.03650 VICP C5     11
   3     4 1    23 1    22 1    13 1     0 0     0 0   -0.954900    5.731800    3.598800     1XA   0  0.54910  0.54910 VICP C6     12
   2     1 1    12 1    14 2     0 0     0 0     0 0   -0.577400    6.686300    2.514200     1XA   0 -0.04000 -0.04000 VICP C7     13
   2    13 2    24 1    15 1     0 0     0 0     0 0   -1.283900    7.620500    1.785700     1XA   0 -0.15000 -0.15000 VICP C8     14
   2    14 1    25 1    16 2     0 0     0 0     0 0   -0.354400    8.227900    0.907400     1XA   0 -0.15000 -0.15000 VICP C9     15
   2     1 1    15 2    26 1     0 0     0 0     0 0    0.857800    7.627600    1.153800     1XA   0 -0.01000 -0.01000 VICP C10    16
  44     3 1     0 0     0 0     0 0     0 0     0 0   -1.593700    1.074300   -0.099200     1XA   0  0.45700  0.45700 VICP H1     17
  43     4 1     0 0     0 0     0 0     0 0     0 0    0.782200    4.656500    3.609000     1XA   0  0.40000  0.40000 VICP H2     18
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.194600    2.684700    3.109700     1XA   0  0.27000  0.27000 VICP H3     19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -3.140100    2.696900    0.691300     1XA   0  0.15000  0.15000 VICP H4     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.921400    0.728500    1.653200     1XA   0  0.15000  0.15000 VICP H5     21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.038000    5.557500    3.599900     1XA   0  0.00000  0.00000 VICP H6     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.733800    6.219900    4.556000     1XA   0  0.00000  0.00000 VICP H7     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -2.337400    7.845600    1.883800     1XA   0  0.15000  0.15000 VICP H8     24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -0.540700    9.015900    0.190200     1XA   0  0.15000  0.15000 VICP H9     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    1.851900    7.757700    0.747800     1XA   0  0.15000  0.15000 VICP H10    26
   21    [VIDKUO,21,21,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   -0.505400    0.093000   10.084700     1XA   0 -0.58800 -0.58800 CHGB N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -0.734000    1.447100   10.576900     1XA   0 -0.26500 -0.26500 CHGB N2      2
   2     2 2     4 1     6 1     0 0     0 0     0 0   -1.716100    1.932300    9.879800     1XA   0  0.32800  0.32800 CHGB C1      3
   3     3 1     5 1    11 1    12 1     0 0     0 0   -2.313000    1.015300    8.855500     1XA   0  0.06100  0.06100 CHGB C2      4
   3     1 1     4 1     7 1     8 1     0 0     0 0   -1.267500   -0.098100    8.793900     1XA   0  0.50300  0.50300 CHGB C3      5
   3     3 1    13 1    14 1    15 1     0 0     0 0   -2.266500    3.302700   10.098500     1XA   0  0.06100  0.06100 CHGB C4      6
   3     5 1    16 1    17 1    18 1     0 0     0 0   -1.881300   -1.493000    8.784200     1XA   0  0.00000  0.00000 CHGB C5      7
   3     5 1    19 1    20 1    21 1     0 0     0 0   -0.290600    0.093000    7.632200     1XA   0  0.00000  0.00000 CHGB C6      8
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.511800   -0.053700    9.969700     1XA   0  0.45000  0.45000 CHGB H1      9
  44     1 1     0 0     0 0     0 0     0 0     0 0   -0.801300   -0.571700   10.819900     1XA   0  0.45000  0.45000 CHGB H2     10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -3.283800    0.670200    9.225800     1XA   0  0.00000  0.00000 CHGB H3     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.452800    1.532900    7.902600     1XA   0  0.00000  0.00000 CHGB H4     12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.304800    3.225700   10.431300     1XA   0  0.00000  0.00000 CHGB H5     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.230700    3.861900    9.160000     1XA   0  0.00000  0.00000 CHGB H6     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.683400    3.832800   10.855800     1XA   0  0.00000  0.00000 CHGB H7     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.469800   -1.651900    7.874000     1XA   0  0.00000  0.00000 CHGB H8     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.547600   -1.645600    9.640900     1XA   0  0.00000  0.00000 CHGB H9     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.107600   -2.268000    8.823400     1XA   0  0.00000  0.00000 CHGB H10    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.808800    0.002700    6.671100     1XA   0  0.00000  0.00000 CHGB H11    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.504700   -0.660600    7.653500     1XA   0  0.00000  0.00000 CHGB H12    20
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.185300    1.079800    7.661400     1XA   0  0.00000  0.00000 CHGB H13    21
   25    [VIFFEV,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    16 1     3 1     0 0     0 0     0 0     0 0    4.639100    9.129500    0.991600     1XA   0 -0.10900 -0.10900 VIFF S1      1
  25    17 1    10 1     9 1     0 0     0 0     0 0    1.262800    7.395800    0.879400     1XA   0 -0.05440 -0.05440 VIFF N5      2
   2     1 1    10 2     4 1     0 0     0 0     0 0    3.408600    7.941400    0.746400     1XA   0  0.08200  0.08200 VIFF C7      3
   2     3 1     9 2     5 1     0 0     0 0     0 0    3.276900    6.599600    0.274200     1XA   0 -0.01300 -0.01300 VIFF C8      4
   2     4 1    18 1     6 2     0 0     0 0     0 0    4.169700    5.631500   -0.220000     1XA   0 -0.15000 -0.15000 VIFF C9      5
   2     5 2    19 1     7 1     0 0     0 0     0 0    3.669100    4.382100   -0.601000     1XA   0 -0.15000 -0.15000 VIFF C10     6
   2     6 1    20 1     8 2     0 0     0 0     0 0    2.308800    4.098400   -0.493900     1XA   0 -0.15000 -0.15000 VIFF C11     7
   2     7 2    21 1     9 1     0 0     0 0     0 0    1.407400    5.050000   -0.004400     1XA   0 -0.15000 -0.15000 VIFF C12     8
   2     2 1     4 2     8 1     0 0     0 0     0 0    1.917600    6.297800    0.374500     1XA   0 -0.15160 -0.15160 VIFF C13     9
   2     2 1     3 2    11 1     0 0     0 0     0 0    2.177300    8.396000    1.104600     1XA   0 -0.05100 -0.05100 VIFF C14    10
   2    10 1    16 1    12 2     0 0     0 0     0 0    2.161800    9.734300    1.598500     1XA   0 -0.01300 -0.01300 VIFF C15    11
   2    11 2    22 1    13 1     0 0     0 0     0 0    1.100800   10.546400    2.061500     1XA   0 -0.15000 -0.15000 VIFF C16    12
   2    12 1    23 1    14 2     0 0     0 0     0 0    1.358400   11.848400    2.499600     1XA   0 -0.15000 -0.15000 VIFF C17    13
   2    13 2    24 1    15 1     0 0     0 0     0 0    2.652300   12.351700    2.483400     1XA   0 -0.15000 -0.15000 VIFF C18    14
   2    14 1    25 1    16 2     0 0     0 0     0 0    3.716100   11.567100    2.030000     1XA   0 -0.15000 -0.15000 VIFF C19    15
   2     1 1    11 1    15 2     0 0     0 0     0 0    3.460900   10.252800    1.587100     1XA   0  0.04000  0.04000 VIFF C20    16
  43     2 1     0 0     0 0     0 0     0 0     0 0    0.273500    7.487900    1.066900     1XA   0  0.27000  0.27000 VIFF H1     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.230200    5.849000   -0.304900     1XA   0  0.15000  0.15000 VIFF H2     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.350100    3.626200   -0.984400     1XA   0  0.15000  0.15000 VIFF H3     19
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.940300    3.120400   -0.795800     1XA   0  0.15000  0.15000 VIFF H4     20
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.349600    4.821000    0.075800     1XA   0  0.15000  0.15000 VIFF H5     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.083900   10.164500    2.079200     1XA   0  0.15000  0.15000 VIFF H6     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.539700   12.469700    2.854900     1XA   0  0.15000  0.15000 VIFF H7     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.843200   13.366000    2.826200     1XA   0  0.15000  0.15000 VIFF H8     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.726600   11.966200    2.019600     1XA   0  0.15000  0.15000 VIFF H9     25
   33    [VIGPEG,33,33,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    9.148100    0.781400    6.194600     1XA   0 -0.70680 -0.70680 UNCH N1      1
  25     1 1     3 1    10 1     0 0     0 0     0 0    9.317400    1.431100    7.376900     1XA   0  0.31400  0.31400 UNCH N2      2
   2     2 1     9 2    18 1     0 0     0 0     0 0    8.173300    2.081300    7.788300     1XA   0 -0.30160 -0.30160 UNCH C1      3
   2     5 1     9 1    16 2     0 0     0 0     0 0    5.866800    2.214800    6.660600     1XA   0  0.71600  0.71600 UNCH C2      4
  25     4 1     6 1    19 1     0 0     0 0     0 0    5.331700    1.716600    5.495500     1XA   0 -0.49000 -0.49000 UNCH N3      5
   2     5 1     7 2    20 1     0 0     0 0     0 0    6.042900    0.933600    4.611400     1XA   0  0.45000  0.45000 UNCH C3      6
  25     6 2     8 1     0 0     0 0     0 0     0 0    7.276400    0.558800    4.724900     1XA   0 -0.57500 -0.57500 UNCH N4      7
   2     1 2     7 1     9 1     0 0     0 0     0 0    7.884800    1.036900    5.884100     1XA   0  0.41380  0.41380 UNCH C4      8
   2     3 2     4 1     8 1     0 0     0 0     0 0    7.230800    1.828200    6.822400     1XA   0 -0.08600 -0.08600 UNCH C5      9
   3     2 1    11 1    12 1    13 1     0 0     0 0   10.628600    1.390200    8.076200     1XA   0  0.25560  0.25560 UNCH C6     10
   3    10 1    21 1    22 1    23 1     0 0     0 0   10.375500    0.948600    9.541100     1XA   0  0.00000  0.00000 UNCH C7     11
   3    10 1    24 1    25 1    26 1     0 0     0 0   11.532600    0.292500    7.449900     1XA   0  0.00000  0.00000 UNCH C8     12
   3    10 1    14 1    15 1    17 1     0 0     0 0   11.329300    2.812000    8.011100     1XA   0  0.28000  0.28000 UNCH C9     13
   3    13 1    27 1    28 1    29 1     0 0     0 0   11.366100    3.398900    6.588700     1XA   0  0.00000  0.00000 UNCH C10    14
   3    13 1    30 1    31 1    32 1     0 0     0 0   12.773500    2.803500    8.549800     1XA   0  0.00000  0.00000 UNCH C11    15
  15     4 2     0 0     0 0     0 0     0 0     0 0    5.226500    2.899300    7.449000     1XA   0 -0.57000 -0.57000 UNCH O1     16
  16    13 1    33 1     0 0     0 0     0 0     0 0   10.604400    3.766800    8.811800     1XA   0 -0.68000 -0.68000 UNCH O2     17
  41     3 1     0 0     0 0     0 0     0 0     0 0    8.135900    2.666400    8.696400     1XA   0  0.15000  0.15000 UNCH H1     18
  43     5 1     0 0     0 0     0 0     0 0     0 0    4.367100    1.952300    5.316700     1XA   0  0.37000  0.37000 UNCH H2     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.446300    0.625000    3.737600     1XA   0  0.06000  0.06000 UNCH H3     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.778400    1.675600   10.101100     1XA   0  0.00000  0.00000 UNCH H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.831500   -0.003600    9.573600     1XA   0  0.00000  0.00000 UNCH H5     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.313100    0.804800   10.087800     1XA   0  0.00000  0.00000 UNCH H6     23
  41    12 1     0 0     0 0     0 0     0 0     0 0   12.458300    0.156400    8.019200     1XA   0  0.00000  0.00000 UNCH H7     24
  41    12 1     0 0     0 0     0 0     0 0     0 0   11.809200    0.525500    6.416400     1XA   0  0.00000  0.00000 UNCH H8     25
  41    12 1     0 0     0 0     0 0     0 0     0 0   11.026200   -0.680900    7.441300     1XA   0  0.00000  0.00000 UNCH H9     26
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.359700    3.585000    6.199700     1XA   0  0.00000  0.00000 UNCH H10    27
  41    14 1     0 0     0 0     0 0     0 0     0 0   11.862200    4.377300    6.589400     1XA   0  0.00000  0.00000 UNCH H11    28
  41    14 1     0 0     0 0     0 0     0 0     0 0   11.901000    2.751800    5.887800     1XA   0  0.00000  0.00000 UNCH H12    29
  41    15 1     0 0     0 0     0 0     0 0     0 0   13.447700    2.215800    7.919600     1XA   0  0.00000  0.00000 UNCH H13    30
  41    15 1     0 0     0 0     0 0     0 0     0 0   12.820700    2.415300    9.572000     1XA   0  0.00000  0.00000 UNCH H14    31
  41    15 1     0 0     0 0     0 0     0 0     0 0   13.170700    3.824800    8.600700     1XA   0  0.00000  0.00000 UNCH H15    32
  42    17 1     0 0     0 0     0 0     0 0     0 0   10.882800    3.680100    9.739800     1XA   0  0.40000  0.40000 UNCH H16    33
   22    [VIGTUA,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     7 1     6 2     0 0     0 0     0 0     0 0    0.248700    8.437900    0.526300     1XA   0 -0.62000 -0.62000 VIGT N1      1
  25    13 2    12 1     0 0     0 0     0 0     0 0    2.360100    7.192200   -0.992200     1XA   0 -0.62000 -0.62000 VIGT N2      2
   3    15 1    14 1    13 1     4 1     0 0     0 0    1.564900    8.890500   -2.795400     1XA   0 -0.06800 -0.06800 VIGT C1      3
   3     3 1    16 1    14 1     5 1     0 0     0 0    0.132600    9.327400   -3.102900     1XA   0 -0.10000 -0.10000 VIGT C2      4
   3     4 1    17 1    14 1     6 1     0 0     0 0   -0.010100    9.819600   -1.662700     1XA   0 -0.06800 -0.06800 VIGT C3      5
   2     1 2     5 1    13 1     0 0     0 0     0 0    0.563200    8.784000   -0.727300     1XA   0  0.27800  0.27800 VIGT C4      6
   2     1 1    12 2     8 1     0 0     0 0     0 0    1.012300    7.443000    1.029100     1XA   0  0.31000  0.31000 VIGT C5      7
   2     7 1    18 1     9 2     0 0     0 0     0 0    0.771600    7.004400    2.324100     1XA   0 -0.15000 -0.15000 VIGT C6      8
   2     8 2    19 1    10 1     0 0     0 0     0 0    1.526300    5.980600    2.899400     1XA   0 -0.15000 -0.15000 VIGT C7      9
   2     9 1    20 1    11 2     0 0     0 0     0 0    2.543400    5.380500    2.167900     1XA   0 -0.15000 -0.15000 VIGT C8     10
   2    10 2    21 1    12 1     0 0     0 0     0 0    2.801900    5.806600    0.864000     1XA   0 -0.15000 -0.15000 VIGT C9     11
   2     2 1     7 2    11 1     0 0     0 0     0 0    2.063400    6.822900    0.273200     1XA   0  0.31000  0.31000 VIGT C10    12
   2     2 2     3 1     6 1     0 0     0 0     0 0    1.589700    8.178500   -1.465500     1XA   0  0.27800  0.27800 VIGT C11    13
   3     3 1     4 1     5 1    22 1     0 0     0 0    1.097900   10.330600   -2.583800     1XA   0 -0.10000 -0.10000 VIGT C12    14
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.248000    8.646100   -3.593100     1XA   0  0.10000  0.10000 VIGT H1     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.319100    9.670900   -4.012800     1XA   0  0.10000  0.10000 VIGT H2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.829200   10.461500   -1.380100     1XA   0  0.10000  0.10000 VIGT H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.024100    7.472600    2.898800     1XA   0  0.15000  0.15000 VIGT H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.316700    5.656300    3.915800     1XA   0  0.15000  0.15000 VIGT H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.137100    4.582300    2.606600     1XA   0  0.15000  0.15000 VIGT H6     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.598700    5.335200    0.293400     1XA   0  0.15000  0.15000 VIGT H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.139200   11.186500   -3.228500     1XA   0  0.10000  0.10000 VIGT H8     22
   26    [VIHHID,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     7 1     0 0     0 0     0 0     0 0    4.360000    1.217100    3.578300     1XA   0 -0.28200 -0.28200 VIHH S1      1
  49     3 2     5 2     0 0     0 0     0 0     0 0    3.149100    3.933400    3.578300     1XA   0  0.18100  0.18100 VIHH S2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    4.546200    4.451500    3.578300     1XA   0 -0.50000 -0.50000 VIHH O1      3
  25     6 1     7 2     0 0     0 0     0 0     0 0    1.990600    0.123100    3.578300     1XA   0 -0.69600 -0.69600 VIHH N1      4
   2     1 1     2 2     6 1     0 0     0 0     0 0    3.011300    2.306000    3.578300     1XA   0  0.39900  0.39900 VIHH C1      5
   3     4 1     5 1    14 1    23 1     0 0     0 0    1.689800    1.574300    3.578300     1XA   0  0.30700  0.30700 VIHH C2      6
   2     1 1     4 2     8 1     0 0     0 0     0 0    3.258500   -0.134100    3.578300     1XA   0  0.50480  0.50480 VIHH C3      7
   2     7 1     9 2    13 1     0 0     0 0     0 0    3.779800   -1.529500    3.578300     1XA   0  0.08620  0.08620 VIHH C4      8
   2     8 2    10 1    18 1     0 0     0 0     0 0    2.850900   -2.582700    3.578300     1XA   0 -0.15000 -0.15000 VIHH C5      9
   2     9 1    11 2    19 1     0 0     0 0     0 0    3.279300   -3.912400    3.578300     1XA   0 -0.15000 -0.15000 VIHH C6     10
   2    10 2    12 1    20 1     0 0     0 0     0 0    4.640500   -4.205000    3.578300     1XA   0 -0.15000 -0.15000 VIHH C7     11
   2    11 1    13 2    21 1     0 0     0 0     0 0    5.573400   -3.170300    3.578300     1XA   0 -0.15000 -0.15000 VIHH C8     12
   2     8 1    12 2    22 1     0 0     0 0     0 0    5.147900   -1.837900    3.578300     1XA   0 -0.15000 -0.15000 VIHH C9     13
   3     6 1    15 1    16 1    17 1     0 0     0 0    0.877300    1.870700    2.316300     1XA   0  0.00000  0.00000 VIHH C10    14
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.467900    1.679800    1.412500     1XA   0  0.00000  0.00000 VIHH H1     15
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.015100    1.236500    2.263800     1XA   0  0.00000  0.00000 VIHH H2     16
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.548300    2.914800    2.281300     1XA   0  0.00000  0.00000 VIHH H3     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.782100   -2.376700    3.578300     1XA   0  0.15000  0.15000 VIHH H4     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.548800   -4.717800    3.578300     1XA   0  0.15000  0.15000 VIHH H5     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.975000   -5.239700    3.578300     1XA   0  0.15000  0.15000 VIHH H6     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.636700   -3.399400    3.578300     1XA   0  0.15000  0.15000 VIHH H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.910100   -1.063700    3.578300     1XA   0  0.15000  0.15000 VIHH H8     22
   3     6 1    24 1    25 1    26 1     0 0     0 0    0.877300    1.870700    4.840300     1XA   0  0.00000  0.00000 VIHH C10G   23
  41    23 1     0 0     0 0     0 0     0 0     0 0    1.467900    1.679800    5.744100     1XA   0  0.00000  0.00000 VIHH H1G    24
  41    23 1     0 0     0 0     0 0     0 0     0 0   -0.015100    1.236500    4.892800     1XA   0  0.00000  0.00000 VIHH H2G    25
  41    23 1     0 0     0 0     0 0     0 0     0 0    0.548300    2.914800    4.875300     1XA   0  0.00000  0.00000 VIHH H3G    26
   20    [VIKVIU,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1     6 1     7 1     0 0     0 0    1.862700    0.452700    7.449900     1XA   0  0.16500  0.16500 VIKV C1      1
   3     1 1     3 1     4 1    12 1     0 0     0 0    1.814000   -0.554600    8.593400     1XA   0 -0.19500 -0.19500 VIKV C2      2
   3     1 1     2 1     5 1    13 1     0 0     0 0    3.091400   -0.379800    7.803900     1XA   0 -0.19500 -0.19500 VIKV C3      3
   3     2 1    14 1    15 1    16 1     0 0     0 0    1.002200   -1.803400    8.525500     1XA   0  0.09500  0.09500 VIKV C4      4
   3     3 1    17 1    18 1    19 1     0 0     0 0    3.618700   -1.427100    6.882300     1XA   0  0.09500  0.09500 VIKV C5      5
   2     1 1     8 2     9 1     0 0     0 0     0 0    1.139200    0.307500    6.184100     1XA   0  0.72000  0.72000 VIKV C6      6
  31     1 1    10 1    11 2     0 0     0 0     0 0    1.897900    1.875700    7.808200     1XA   0  0.87500  0.87500 VIKV N1      7
  15     6 2     0 0     0 0     0 0     0 0     0 0    1.643600    0.430400    5.079100     1XA   0 -0.57000 -0.57000 VIKV O1      8
  16     6 1    20 1     0 0     0 0     0 0     0 0   -0.168600   -0.004000    6.318300     1XA   0 -0.65000 -0.65000 VIKV O2      9
  18     7 1     0 0     0 0     0 0     0 0     0 0    0.944400    2.310200    8.466200     1XA   0 -0.52000 -0.52000 VIKV O3     10
  15     7 2     0 0     0 0     0 0     0 0     0 0    2.885800    2.526100    7.445500     1XA   0 -0.52000 -0.52000 VIKV O4     11
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.807700   -0.161200    9.606900     1XA   0  0.10000  0.10000 VIKV H1     12
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.913200    0.120300    8.310200     1XA   0  0.10000  0.10000 VIKV H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.938500   -2.224800    7.518600     1XA   0  0.00000  0.00000 VIKV H3     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.435200   -2.564900    9.181900     1XA   0  0.00000  0.00000 VIKV H4     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.017500   -1.603500    8.870100     1XA   0  0.00000  0.00000 VIKV H5     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.838300   -1.922000    6.297800     1XA   0  0.00000  0.00000 VIKV H6     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.328100   -0.979200    6.178900     1XA   0  0.00000  0.00000 VIKV H7     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.150300   -2.194000    7.454400     1XA   0  0.00000  0.00000 VIKV H8     19
  42     9 1     0 0     0 0     0 0     0 0     0 0   -0.507200   -0.053700    5.398900     1XA   0  0.50000  0.50000 VIKV H9     20
   26    [VIKYAP,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     6 1    12 1    13 1     0 0     0 0    0.702400    4.436000    3.452000     1XA   0  0.47020  0.47020 VIKY C1      1
   3     1 1     3 1     8 1    17 1     0 0     0 0    1.227200    3.440600    2.407900     1XA   0  0.00000  0.00000 VIKY C2      2
   3     2 1     4 1     9 1    18 1     0 0     0 0    0.085300    2.813600    1.517300     1XA   0  0.05300  0.05300 VIKY C3      3
   2     3 1     5 1    16 2     0 0     0 0     0 0   -1.345400    3.351300    1.914900     1XA   0  0.45600  0.45600 VIKY C4      4
   3     4 1     6 1    10 1    19 1     0 0     0 0   -1.465400    2.947900    3.370800     1XA   0  0.06100  0.06100 VIKY C5      5
   3     1 1     5 1     7 1    20 1     0 0     0 0   -0.302200    3.573700    4.244100     1XA   0  0.00000  0.00000 VIKY C6      6
   3     6 1     8 1    11 1    21 1     0 0     0 0    0.554900    2.307800    4.552800     1XA   0  0.00000  0.00000 VIKY C7      7
   3     2 1     7 1     9 1    22 1     0 0     0 0    1.298000    2.110600    3.207400     1XA   0  0.00000  0.00000 VIKY C8      8
   3     3 1     8 1    10 1    23 1     0 0     0 0    0.211500    1.494000    2.318300     1XA   0  0.00000  0.00000 VIKY C9      9
   3     5 1     9 1    11 1    24 1     0 0     0 0   -1.028800    1.455000    3.259600     1XA   0  0.00000  0.00000 VIKY C10    10
   3     7 1    10 1    25 1    26 1     0 0     0 0   -0.426700    1.154200    4.614300     1XA   0  0.00000  0.00000 VIKY C11    11
  58     1 1     0 0     0 0     0 0     0 0     0 0    2.169900    5.091600    4.572000     1XA   0 -0.23000 -0.23000 VIKY BR1    12
  31     1 1    14 1    15 2     0 0     0 0     0 0    0.102400    5.695200    2.876200     1XA   0  0.79980  0.79980 VIKY N1     13
  18    13 1     0 0     0 0     0 0     0 0     0 0    0.550800    6.091200    1.791500     1XA   0 -0.52000 -0.52000 VIKY O1     14
  15    13 2     0 0     0 0     0 0     0 0     0 0   -0.788900    6.251900    3.531500     1XA   0 -0.52000 -0.52000 VIKY O2     15
  15     4 2     0 0     0 0     0 0     0 0     0 0   -2.181700    3.966400    1.281600     1XA   0 -0.57000 -0.57000 VIKY O3     16
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.130100    3.708600    1.851300     1XA   0  0.00000  0.00000 VIKY H1     17
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.293300    2.742200    0.448700     1XA   0  0.00000  0.00000 VIKY H2     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.460900    3.087900    3.795000     1XA   0  0.00000  0.00000 VIKY H3     19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.697700    4.034400    5.155100     1XA   0  0.00000  0.00000 VIKY H4     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.218600    2.396900    5.415300     1XA   0  0.00000  0.00000 VIKY H5     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.254400    1.584600    3.231200     1XA   0  0.00000  0.00000 VIKY H6     22
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.474600    0.584700    1.775700     1XA   0  0.00000  0.00000 VIKY H7     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.814900    0.779700    2.913800     1XA   0  0.00000  0.00000 VIKY H8     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.143300    1.241900    5.436000     1XA   0  0.00000  0.00000 VIKY H9     25
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.072600    0.180700    4.646000     1XA   0  0.00000  0.00000 VIKY H10    26
    5    [VIMHII,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     2 1     3 1     4 1     5 1     0 0     0 0   -1.304900    0.954500    8.716500     1XA   0  1.30000  1.30000 VIMH CL1     1
  18     1 1     0 0     0 0     0 0     0 0     0 0   -0.455600    1.732700    7.835800     1XA   0 -0.57500 -0.57500 VIMH O1      2
  18     1 1     0 0     0 0     0 0     0 0     0 0   -0.493700    0.332600    9.745000     1XA   0 -0.57500 -0.57500 VIMH O2      3
  18     1 1     0 0     0 0     0 0     0 0     0 0   -1.984100   -0.072100    7.950100     1XA   0 -0.57500 -0.57500 VIMH O3      4
  18     1 1     0 0     0 0     0 0     0 0     0 0   -2.286100    1.824600    9.335000     1XA   0 -0.57500 -0.57500 VIMH O4      5
   24    [VIPXAT,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    14 1     2 2     0 0     0 0     0 0     0 0    2.115700    7.637300    2.178600     1XA   0 -0.65100 -0.65100 VIPX N1      1
   2     1 2     4 1     3 1     0 0     0 0     0 0    2.870200    8.507200    1.613400     1XA   0  0.58560  0.58560 VIPX C1      2
  16     2 1    15 1     0 0     0 0     0 0     0 0    2.542800    9.799000    1.671800     1XA   0 -0.60000 -0.60000 VIPX O1      3
   2     2 1     6 2     5 1     0 0     0 0     0 0    4.103600    8.246700    0.877700     1XA   0 -0.12380 -0.12380 VIPX C2      4
   3     4 1    18 1    17 1    16 1     0 0     0 0    4.896800    9.347500    0.262700     1XA   0  0.13820  0.13820 VIPX C3      5
   2     4 2    19 1     7 1     0 0     0 0     0 0    4.407200    6.942600    0.835500     1XA   0  0.19100  0.19100 VIPX C4      6
  25     6 1    14 1     8 1     0 0     0 0     0 0    3.608400    5.974600    1.439200     1XA   0 -0.57640 -0.57640 VIPX N2      7
   2     7 1    10 1     9 2     0 0     0 0     0 0    4.013200    4.605900    1.341400     1XA   0  0.93660  0.93660 VIPX C5      8
  15     8 2     0 0     0 0     0 0     0 0     0 0    5.030000    4.293100    0.745900     1XA   0 -0.57000 -0.57000 VIPX O2      9
   2     8 1    12 2    11 1     0 0     0 0     0 0    3.119800    3.637900    2.003700     1XA   0 -0.12380 -0.12380 VIPX C6     10
   3    10 1    22 1    21 1    20 1     0 0     0 0    3.494800    2.194300    1.932700     1XA   0  0.13820  0.13820 VIPX C7     11
   2    10 2    23 1    13 1     0 0     0 0     0 0    2.036100    4.110900    2.622700     1XA   0  0.19100  0.19100 VIPX C8     12
  31    12 1    24 1    14 2     0 0     0 0     0 0    1.745200    5.446200    2.653600     1XA   0 -0.64540 -0.64540 VIPX N3     13
   2     1 1     7 1    13 2     0 0     0 0     0 0    2.509300    6.348800    2.078800     1XA   0  0.90980  0.90980 VIPX C9     14
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.716100    9.914000    2.171600     1XA   0  0.45000  0.45000 VIPX H1     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.229800   10.056200    1.027800     1XA   0  0.00000  0.00000 VIPX H2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.296900    9.887800   -0.476700     1XA   0  0.00000  0.00000 VIPX H3     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.787900    8.966500   -0.247200     1XA   0  0.00000  0.00000 VIPX H4     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.307200    6.613600    0.314300     1XA   0  0.15000  0.15000 VIPX H5     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.769300    1.560500    2.453500     1XA   0  0.00000  0.00000 VIPX H6     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.473400    2.028700    2.395100     1XA   0  0.00000  0.00000 VIPX H7     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.540700    1.860300    0.891000     1XA   0  0.00000  0.00000 VIPX H8     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.337900    3.446600    3.130000     1XA   0  0.15000  0.15000 VIPX H9     23
  44    13 1     0 0     0 0     0 0     0 0     0 0    0.921800    5.810100    3.123500     1XA   0  0.45000  0.45000 VIPX H10    24
   29    [VIRBON,29,29,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    7.868600    2.222400   -0.115900     1XA   0 -0.57000 -0.57000 VIRB O1      1
  15    14 2     0 0     0 0     0 0     0 0     0 0    4.379400    2.488900    2.787400     1XA   0 -0.57000 -0.57000 VIRB O2      2
 204    15 2     4 2     0 0     0 0     0 0     0 0    5.184900    4.465900    0.854100     1XA   0  0.35660  0.35660 VIRB N1      3
 201     3 2     0 0     0 0     0 0     0 0     0 0    5.440700    5.565000    1.015500     1XA   0 -0.37000 -0.37000 VIRB N2      4
   2     1 2    12 1     6 1     0 0     0 0     0 0    7.537600    2.000700    1.028400     1XA   0  0.46400  0.46400 VIRB C1      5
   3     5 1    16 1    11 1     7 1     0 0     0 0    8.131100    2.335600    2.413800     1XA   0  0.05300  0.05300 VIRB C2      6
   3     6 1    18 1    17 1     8 1     0 0     0 0    9.636500    2.295000    2.612500     1XA   0  0.00000  0.00000 VIRB C3      7
   3     7 1    20 1    19 1     9 1     0 0     0 0   10.182400    0.876100    2.680500     1XA   0  0.00000  0.00000 VIRB C4      8
   3     8 1    22 1    21 1    10 1     0 0     0 0    9.390200    0.033100    3.678700     1XA   0  0.00000  0.00000 VIRB C5      9
   3     9 1    24 1    23 1    11 1     0 0     0 0    7.976800   -0.187800    3.156000     1XA   0  0.00000  0.00000 VIRB C6     10
   3     6 1    10 1    25 1    12 1     0 0     0 0    7.254900    1.149900    2.962300     1XA   0  0.00000  0.00000 VIRB C7     11
   3     5 1    11 1    14 1    13 1     0 0     0 0    6.304000    1.301200    1.681600     1XA   0  0.10600  0.10600 VIRB C8     12
   3    12 1    28 1    27 1    26 1     0 0     0 0    5.829900    0.035100    0.979100     1XA   0  0.00000  0.00000 VIRB C9     13
   2     2 2    12 1    15 1     0 0     0 0     0 0    5.143600    2.339000    1.842700     1XA   0  0.51700  0.51700 VIRB C10    14
   2     3 2    14 1    29 1     0 0     0 0     0 0    4.909700    3.198800    0.659400     1XA   0 -0.04660 -0.04660 VIRB C11    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.758700    3.318100    2.743100     1XA   0  0.00000  0.00000 VIRB H1     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   10.144100    2.859200    1.822000     1XA   0  0.00000  0.00000 VIRB H2     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    9.879000    2.799800    3.556600     1XA   0  0.00000  0.00000 VIRB H3     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   10.147400    0.411700    1.687500     1XA   0  0.00000  0.00000 VIRB H4     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   11.235800    0.908900    2.981300     1XA   0  0.00000  0.00000 VIRB H5     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.883500   -0.936700    3.809000     1XA   0  0.00000  0.00000 VIRB H6     21
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.366600    0.524100    4.658700     1XA   0  0.00000  0.00000 VIRB H7     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    8.058800   -0.743300    2.217400     1XA   0  0.00000  0.00000 VIRB H8     23
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.409500   -0.819900    3.848400     1XA   0  0.00000  0.00000 VIRB H9     24
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.762000    1.426500    3.904900     1XA   0  0.00000  0.00000 VIRB H10    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.193900   -0.559600    1.642900     1XA   0  0.00000  0.00000 VIRB H11    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.244900    0.277900    0.085000     1XA   0  0.00000  0.00000 VIRB H12    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.659800   -0.593200    0.643900     1XA   0  0.00000  0.00000 VIRB H13    28
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.547500    2.751300   -0.271600     1XA   0  0.06000  0.06000 VIRB H14    29
   20    [VIWCOT,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1    11 1    12 2     0 0     0 0     0 0    2.058500    8.724300    1.820400     1XA   0  0.79100  0.79100 UNCH C1      1
   2     1 1     3 1     4 2     0 0     0 0     0 0    1.080400    9.028500    0.797400     1XA   0 -0.24000 -0.24000 UNCH C2      2
   3     2 1    11 1    13 1    14 1     0 0     0 0    0.521600   10.023100    1.771500     1XA   0  0.39590  0.39590 UNCH C3      3
   2     2 2     5 1    15 1     0 0     0 0     0 0    0.866200    8.589000   -0.444000     1XA   0 -0.14740 -0.14740 UNCH C4      4
   2     4 1     6 2    10 1     0 0     0 0     0 0   -0.182000    9.024700   -1.375100     1XA   0  0.02840  0.02840 UNCH C5      5
   2     5 2     7 1    16 1     0 0     0 0     0 0   -1.468600    9.375300   -0.947400     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     6 1     8 2    17 1     0 0     0 0     0 0   -2.440800    9.772400   -1.869900     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     7 2     9 1    18 1     0 0     0 0     0 0   -2.138600    9.815900   -3.229100     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     8 1    10 2    19 1     0 0     0 0     0 0   -0.866900    9.456300   -3.668200     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     5 1     9 2    20 1     0 0     0 0     0 0    0.104600    9.058300   -2.746400     1XA   0 -0.15000 -0.15000 UNCH C10    10
  16     1 1     3 1     0 0     0 0     0 0     0 0    1.560100    9.620700    2.697100     1XA   0 -0.40790 -0.40790 UNCH O1     11
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.001200    7.968200    1.927400     1XA   0 -0.57000 -0.57000 UNCH O2     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.474000    9.822400    2.178700     1XA   0  0.00000  0.00000 UNCH H1     13
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.605900   11.081500    1.506400     1XA   0  0.00000  0.00000 UNCH H2     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.549800    7.834300   -0.830700     1XA   0  0.15000  0.15000 UNCH H3     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.742300    9.325000    0.102300     1XA   0  0.15000  0.15000 UNCH H4     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -3.437100   10.040300   -1.527200     1XA   0  0.15000  0.15000 UNCH H5     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.895600   10.123200   -3.946100     1XA   0  0.15000  0.15000 UNCH H6     18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.629600    9.483900   -4.728700     1XA   0  0.15000  0.15000 UNCH H7     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.091900    8.782900   -3.111500     1XA   0  0.15000  0.15000 UNCH H8     20
   16    [VIXRID,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    11 1    10 1     6 1     0 0     0 0     0 0    0.482200    2.719700    2.896200     1XA   0  0.04760  0.04760 VIXR N1      1
  25     9 1     6 2     0 0     0 0     0 0     0 0    1.376700    1.827900    4.719000     1XA   0 -0.56530 -0.56530 VIXR N2      2
  25     7 2     4 1     0 0     0 0     0 0     0 0    4.538200    1.458900    2.283500     1XA   0 -0.52000 -0.52000 VIXR N3      3
  49     3 1     9 1     0 0     0 0     0 0     0 0    3.909600    1.203800    3.815700     1XA   0  0.01500  0.01500 VIXR S1      4
  15     8 2     0 0     0 0     0 0     0 0     0 0    1.993200    2.992500    0.299100     1XA   0 -0.57000 -0.57000 VIXR O1      5
   2     1 1     2 2    12 1     0 0     0 0     0 0    0.295600    2.375800    4.206400     1XA   0  0.03650  0.03650 VIXR C1      6
   2     3 2    13 1     8 1     0 0     0 0     0 0    3.869600    2.002700    1.312600     1XA   0  0.39000  0.39000 VIXR C2      7
   2     5 2     7 1    10 1     0 0     0 0     0 0    2.449600    2.507200    1.325900     1XA   0  0.65500  0.65500 VIXR C3      8
   2     2 1     4 1    10 2     0 0     0 0     0 0    2.287400    1.821300    3.699500     1XA   0  0.28220  0.28220 VIXR C4      9
   2     1 1     8 1     9 2     0 0     0 0     0 0    1.761400    2.366900    2.559900     1XA   0 -0.23660 -0.23660 VIXR C5     10
   3     1 1    16 1    15 1    14 1     0 0     0 0   -0.496500    3.339400    2.037500     1XA   0  0.25560  0.25560 VIXR C6     11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.634500    2.543200    4.735400     1XA   0  0.15000  0.15000 VIXR H1     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.370500    2.128500    0.339000     1XA   0  0.06000  0.06000 VIXR H2     13
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.423500    3.496700    2.595000     1XA   0  0.00000  0.00000 VIXR H3     14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.102800    4.301000    1.699000     1XA   0  0.00000  0.00000 VIXR H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.684800    2.676200    1.189700     1XA   0  0.00000  0.00000 VIXR H5     16
   12    [VIXXOP,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     6 1     7 2     0 0     0 0     0 0    0.314000    4.497700    2.884900     1XA   0  0.39000  0.39000 UNCH S1      1
  49     5 1     6 1     8 2     0 0     0 0     0 0    0.467700    4.342600    0.196600     1XA   0  0.39000  0.39000 UNCH S2      2
  56     5 1     0 0     0 0     0 0     0 0     0 0    2.462900    3.319800    1.722700     1XA   0 -0.29800 -0.29800 UNCH F1      3
  56     5 1     0 0     0 0     0 0     0 0     0 0    2.424000    5.524800    1.593300     1XA   0 -0.29800 -0.29800 UNCH F2      4
   3     1 1     2 1     3 1     4 1     0 0     0 0    1.675500    4.403700    1.615100     1XA   0  0.94000  0.94000 UNCH C1      5
  25     1 1     2 1     9 1     0 0     0 0     0 0   -0.508700    4.013100    1.512800     1XA   0 -0.39400 -0.39400 UNCH N1      6
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.513200    3.390000    3.876100     1XA   0 -0.50000 -0.50000 UNCH O1      7
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.771000    3.129900   -0.632000     1XA   0 -0.50000 -0.50000 UNCH O2      8
   3     6 1    10 1    11 1    12 1     0 0     0 0   -1.944600    4.210100    1.419300     1XA   0  0.27000  0.27000 UNCH C2      9
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.353300    3.694900    0.542900     1XA   0  0.00000  0.00000 UNCH H1     10
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.453600    3.796100    2.296900     1XA   0  0.00000  0.00000 UNCH H2     11
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.201100    5.272700    1.343300     1XA   0  0.00000  0.00000 UNCH H3     12
   30    [VIYPAU,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58    15 1     0 0     0 0     0 0     0 0     0 0   -0.607100   -2.233900   -1.328400     1XA   0 -0.21900 -0.21900 VIYP BR1     1
  16    11 1    10 1     0 0     0 0     0 0     0 0   -2.715300   -1.235000   -5.907900     1XA   0 -0.56000 -0.56000 VIYP O1      2
  16    12 1    10 1     0 0     0 0     0 0     0 0   -1.717100    0.899700   -5.849400     1XA   0 -0.56000 -0.56000 VIYP O2      3
  16    13 1    11 1     0 0     0 0     0 0     0 0   -0.889900   -1.601200   -4.470200     1XA   0 -0.53790 -0.53790 VIYP O3      4
  16    15 1    14 1     0 0     0 0     0 0     0 0   -1.031700    0.440100   -2.235500     1XA   0 -0.51580 -0.51580 VIYP O4      5
  15    16 2     0 0     0 0     0 0     0 0     0 0    2.479400   -0.723000   -1.802600     1XA   0 -0.57000 -0.57000 VIYP O5      6
  16    17 1    16 1     0 0     0 0     0 0     0 0    1.272400    0.929100   -0.794900     1XA   0 -0.43000 -0.43000 VIYP O6      7
   3    29 1    19 1    18 1    10 1     0 0     0 0   -1.205600   -0.582000   -7.673600     1XA   0  0.00000  0.00000 VIYP C1      8
   3    30 1    21 1    20 1    10 1     0 0     0 0   -3.480600    0.454200   -7.424500     1XA   0  0.00000  0.00000 VIYP C2      9
   3     2 1     3 1     8 1     9 1     0 0     0 0   -2.275400   -0.121900   -6.690600     1XA   0  0.56000  0.56000 VIYP C3     10
   3     2 1     4 1    22 1    12 1     0 0     0 0   -2.195500   -1.020100   -4.609100     1XA   0  0.56000  0.56000 VIYP C4     11
   3     3 1    11 1    23 1    14 1     0 0     0 0   -2.002400    0.482200   -4.506500     1XA   0  0.28000  0.28000 VIYP C5     12
   3     4 1    24 1    15 1    14 1     0 0     0 0   -0.032500   -0.648200   -3.783400     1XA   0  0.25790  0.25790 VIYP C6     13
   3     5 1    12 1    13 1    25 1     0 0     0 0   -0.775000    0.683900   -3.644300     1XA   0  0.25790  0.25790 VIYP C7     14
   3     1 1     5 1    13 1    16 1     0 0     0 0    0.003800   -0.609500   -2.230700     1XA   0  0.52990  0.52990 VIYP C8     15
   2     6 2     7 1    15 1     0 0     0 0     0 0    1.395100   -0.173900   -1.602400     1XA   0  0.66700  0.66700 VIYP C9     16
   3     7 1    28 1    27 1    26 1     0 0     0 0    2.489800    1.358700   -0.183000     1XA   0  0.28000  0.28000 VIYP C10    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.850200    0.248900   -8.292100     1XA   0  0.00000  0.00000 VIYP H1     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.579200   -1.380700   -8.322800     1XA   0  0.00000  0.00000 VIYP H2     19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -3.947300   -0.294400   -8.073300     1XA   0  0.00000  0.00000 VIYP H3     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -4.243400    0.782400   -6.709000     1XA   0  0.00000  0.00000 VIYP H5     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.852600   -1.436600   -3.840100     1XA   0  0.00000  0.00000 VIYP H6     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.891200    1.018200   -4.160800     1XA   0  0.00000  0.00000 VIYP H7     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.941800   -0.578200   -4.276400     1XA   0  0.00000  0.00000 VIYP H8     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.198500    1.601100   -3.795200     1XA   0  0.00000  0.00000 VIYP H9     25
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.265400    2.225200    0.445100     1XA   0  0.00000  0.00000 VIYP H10    26
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.214300    1.661500   -0.945200     1XA   0  0.00000  0.00000 VIYP H11    27
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.899900    0.567500    0.452200     1XA   0  0.00000  0.00000 VIYP H12    28
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.334900   -0.979500   -7.140300     1XA   0  0.00000  0.00000 VIYP H4     29
  41     9 1     0 0     0 0     0 0     0 0     0 0   -3.202500    1.327700   -8.023400     1XA   0  0.00000  0.00000 VIYP H13    30
   29    [VOBLAZ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    13 1    14 1    15 2     0 0     0 0     0 0    4.425200    8.527300   -1.418200     1XA   0  0.27050  0.27050 UNCH C1      1
   3     3 1    11 1    12 1    13 1     0 0     0 0    4.957600   10.717400   -0.529500     1XA   0  0.36910  0.36910 UNCH C2      2
   3     2 1     4 1    18 1    19 1     0 0     0 0    3.456600   11.029500   -0.614200     1XA   0  0.06100  0.06100 UNCH C3      3
   2     3 1    14 1    16 2     0 0     0 0     0 0    2.759800   10.296200   -1.732100     1XA   0  0.51800  0.51800 UNCH C4      4
   2     6 2    10 1    14 1     0 0     0 0     0 0    2.813800    8.061000   -2.871900     1XA   0 -0.15160 -0.15160 UNCH C5      5
   2     5 2     7 1    20 1     0 0     0 0     0 0    1.714900    7.993700   -3.740200     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     6 1     8 2    21 1     0 0     0 0     0 0    1.554500    6.817700   -4.481600     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     7 2     9 1    22 1     0 0     0 0     0 0    2.452400    5.756800   -4.358900     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     8 1    10 2    23 1     0 0     0 0     0 0    3.543900    5.841700   -3.486900     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     5 1     9 2    15 1     0 0     0 0     0 0    3.722600    7.013300   -2.735300     1XA   0  0.22720  0.22720 UNCH C10    10
   3     2 1    24 1    25 1    26 1     0 0     0 0    5.737400   11.359900   -1.688000     1XA   0  0.00000  0.00000 UNCH C11    11
   3     2 1    27 1    28 1    29 1     0 0     0 0    5.512500   11.249000    0.800500     1XA   0  0.00000  0.00000 UNCH C12    12
  25     1 1     2 1    17 1     0 0     0 0     0 0    5.142600    9.270300   -0.548300     1XA   0 -0.85310 -0.85310 UNCH N1     13
  25     1 1     4 1     5 1     0 0     0 0     0 0    3.277600    9.030000   -1.999200     1XA   0  0.29420  0.29420 UNCH N2     14
  25     1 2    10 1     0 0     0 0     0 0     0 0    4.709300    7.321200   -1.834400     1XA   0 -0.56530 -0.56530 UNCH N3     15
  15     4 2     0 0     0 0     0 0     0 0     0 0    1.772100   10.708800   -2.327800     1XA   0 -0.57000 -0.57000 UNCH O1     16
  43    13 1     0 0     0 0     0 0     0 0     0 0    6.082900    8.927000   -0.356800     1XA   0  0.40000  0.40000 UNCH H1     17
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.296900   12.105200   -0.753800     1XA   0  0.00000  0.00000 UNCH H2     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.947100   10.738100    0.313900     1XA   0  0.00000  0.00000 UNCH H3     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.010900    8.815100   -3.838300     1XA   0  0.15000  0.15000 UNCH H4     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.712000    6.730700   -5.165100     1XA   0  0.15000  0.15000 UNCH H5     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.304800    4.853300   -4.945900     1XA   0  0.15000  0.15000 UNCH H6     22
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.245900    5.020900   -3.387500     1XA   0  0.15000  0.15000 UNCH H7     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.804900   11.118000   -1.625100     1XA   0  0.00000  0.00000 UNCH H8     24
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.638900   12.451000   -1.671200     1XA   0  0.00000  0.00000 UNCH H9     25
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.386800   11.010500   -2.665300     1XA   0  0.00000  0.00000 UNCH H10    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.009100   10.783200    1.655800     1XA   0  0.00000  0.00000 UNCH H11    27
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.582700   11.032500    0.899200     1XA   0  0.00000  0.00000 UNCH H12    28
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.379200   12.333600    0.880600     1XA   0  0.00000  0.00000 UNCH H13    29
   21    [VOBWOY,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1    11 1    13 1    14 1     0 0     0 0    3.203500    4.995900    0.767500     1XA   0  0.24870  0.24870 VOBW C1      1
  49     1 1     3 2     4 2     5 1     0 0     0 0    4.259300    6.083500   -0.175900     1XA   0  1.33280  1.33280 VOBW S1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    5.162300    5.267900   -0.959100     1XA   0 -0.65000 -0.65000 VOBW O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0    4.747700    7.144400    0.676900     1XA   0 -0.65000 -0.65000 VOBW O2      4
  25     2 1     6 1    15 1     0 0     0 0     0 0    3.174400    6.749500   -1.266600     1XA   0 -0.91370 -0.91370 VOBW N1      5
   3     5 1    12 1    16 1    17 1     0 0     0 0    2.085100    7.500500   -0.649900     1XA   0  0.49920  0.49920 VOBW C2      6
   2     8 2    12 1    18 1     0 0     0 0     0 0    0.054800    7.209800    0.774700     1XA   0 -0.15000 -0.15000 VOBW C3      7
   2     7 2     9 1    19 1     0 0     0 0     0 0   -0.691100    6.580600    1.769900     1XA   0 -0.15000 -0.15000 VOBW C4      8
   2     8 1    10 2    20 1     0 0     0 0     0 0   -0.173200    5.469500    2.422600     1XA   0 -0.15000 -0.15000 VOBW C5      9
   2     9 2    11 1    21 1     0 0     0 0     0 0    1.091600    4.992100    2.082400     1XA   0 -0.15000 -0.15000 VOBW C6     10
   2     1 1    10 1    12 2     0 0     0 0     0 0    1.865100    5.619900    1.086200     1XA   0 -0.14350 -0.14350 VOBW C7     11
   2     6 1     7 1    11 2     0 0     0 0     0 0    1.328800    6.734700    0.410000     1XA   0 -0.14350 -0.14350 VOBW C8     12
  41     1 1     0 0     0 0     0 0     0 0     0 0    3.751300    4.746100    1.681800     1XA   0  0.00000  0.00000 VOBW H1     13
  41     1 1     0 0     0 0     0 0     0 0     0 0    3.051400    4.090800    0.170500     1XA   0  0.00000  0.00000 VOBW H2     14
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.902900    6.094500   -1.998100     1XA   0  0.42000  0.42000 VOBW H3     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.478400    8.427900   -0.217900     1XA   0  0.00000  0.00000 VOBW H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.392500    7.780000   -1.453100     1XA   0  0.00000  0.00000 VOBW H5     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.365600    8.085500    0.282200     1XA   0  0.15000  0.15000 VOBW H6     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.673800    6.960800    2.037500     1XA   0  0.15000  0.15000 VOBW H7     19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.751500    4.975100    3.199100     1XA   0  0.15000  0.15000 VOBW H8     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.476400    4.118500    2.607100     1XA   0  0.15000  0.15000 VOBW H9     21
   25    [VOFBOH,25,25,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    5.631300    2.156900    2.216000     1XA   0 -0.14300 -0.14300 VOFB BR1     1
  58     5 1     0 0     0 0     0 0     0 0     0 0    2.903400    3.584000    2.874300     1XA   0 -0.14300 -0.14300 VOFB BR2     2
  16     9 1    25 1     0 0     0 0     0 0     0 0    8.554500    6.790600    1.363000     1XA   0 -0.65000 -0.65000 VOFB O1      3
  15     9 2     0 0     0 0     0 0     0 0     0 0    6.809700    6.820800   -0.023600     1XA   0 -0.57000 -0.57000 VOFB O2      4
   3     1 1     2 1     6 1     7 1     0 0     0 0    4.619200    3.769500    2.033200     1XA   0  0.28600  0.28600 VOFB C1      5
   3     5 1     7 1     8 1    10 1     0 0     0 0    5.311500    5.132600    1.884200     1XA   0 -0.06300 -0.06300 VOFB C2      6
   3     5 1     6 1    16 1    17 1     0 0     0 0    4.626500    4.462100    0.702800     1XA   0 -0.20000 -0.20000 VOFB C3      7
   3     6 1     9 1    18 1    19 1     0 0     0 0    6.836100    5.219900    1.828100     1XA   0  0.15600  0.15600 VOFB C4      8
   2     3 1     4 2     8 1     0 0     0 0     0 0    7.343000    6.350000    0.967600     1XA   0  0.65900  0.65900 VOFB C5      9
   2     6 1    11 2    15 1     0 0     0 0     0 0    4.664000    6.358800    2.539300     1XA   0 -0.03200 -0.03200 VOFB C6     10
   2    10 2    12 1    20 1     0 0     0 0     0 0    4.109700    7.402600    1.777900     1XA   0 -0.15000 -0.15000 VOFB C7     11
   2    11 1    13 2    21 1     0 0     0 0     0 0    3.539400    8.525900    2.382600     1XA   0 -0.15000 -0.15000 VOFB C8     12
   2    12 2    14 1    22 1     0 0     0 0     0 0    3.516500    8.634100    3.769400     1XA   0 -0.15000 -0.15000 VOFB C9     13
   2    13 1    15 2    23 1     0 0     0 0     0 0    4.068400    7.622900    4.549200     1XA   0 -0.15000 -0.15000 VOFB C10    14
   2    10 1    14 2    24 1     0 0     0 0     0 0    4.638800    6.502900    3.939100     1XA   0 -0.15000 -0.15000 VOFB C11    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.697700    4.880000    0.329100     1XA   0  0.10000  0.10000 VOFB H1     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.244400    4.060100   -0.093200     1XA   0  0.10000  0.10000 VOFB H2     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.287700    4.311600    1.416900     1XA   0  0.00000  0.00000 VOFB H3     18
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.219500    5.347900    2.847600     1XA   0  0.00000  0.00000 VOFB H4     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.130500    7.348400    0.690600     1XA   0  0.15000  0.15000 VOFB H5     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.117100    9.315900    1.767000     1XA   0  0.15000  0.15000 VOFB H6     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.072000    9.506300    4.241100     1XA   0  0.15000  0.15000 VOFB H7     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.055600    7.703000    5.633100     1XA   0  0.15000  0.15000 VOFB H8     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.065600    5.724700    4.569100     1XA   0  0.15000  0.15000 VOFB H9     24
  42     3 1     0 0     0 0     0 0     0 0     0 0    8.768200    7.503100    0.724300     1XA   0  0.50000  0.50000 VOFB H10    25
   22    [VOFCAU,22,22,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    4.729100    1.323300    5.138200     1XA   0 -0.23000 -0.23000 UNCH BR1     1
  57     4 1     0 0     0 0     0 0     0 0     0 0    7.351300   -2.563500    6.647600     1XA   0 -0.22730 -0.22730 UNCH CL1     2
  57     4 1     0 0     0 0     0 0     0 0     0 0    5.688700   -2.782900    9.041200     1XA   0 -0.22730 -0.22730 UNCH CL2     3
   3     2 1     3 1     5 1     6 1     0 0     0 0    6.109900   -1.794600    7.636900     1XA   0  0.45460  0.45460 UNCH C1      4
   3     4 1     6 1     7 1     8 1     0 0     0 0    5.094300   -0.831500    7.003400     1XA   0 -0.06300 -0.06300 UNCH C2      5
   3     4 1     5 1    14 1    15 1     0 0     0 0    6.227800   -0.319600    7.880800     1XA   0 -0.20000 -0.20000 UNCH C3      6
   3     1 1     5 1    16 1    17 1     0 0     0 0    5.187200   -0.539100    5.519100     1XA   0  0.32500  0.32500 UNCH C4      7
   2     5 1     9 2    13 1     0 0     0 0     0 0    3.660500   -0.833800    7.550500     1XA   0 -0.03200 -0.03200 UNCH C5      8
   2     8 2    10 1    18 1     0 0     0 0     0 0    2.805000   -1.930600    7.333700     1XA   0 -0.15000 -0.15000 UNCH C6      9
   2     9 1    11 2    19 1     0 0     0 0     0 0    1.493300   -1.942000    7.814900     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2    10 2    12 1    20 1     0 0     0 0     0 0    1.001900   -0.848900    8.520900     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 1    13 2    21 1     0 0     0 0     0 0    1.820700    0.253500    8.743000     1XA   0 -0.15000 -0.15000 UNCH C9     12
   2     8 1    12 2    22 1     0 0     0 0     0 0    3.132500    0.259200    8.261200     1XA   0 -0.15000 -0.15000 UNCH C10    13
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.047900    0.214000    7.412900     1XA   0  0.10000  0.10000 UNCH H1     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.000500    0.051900    8.873800     1XA   0  0.10000  0.10000 UNCH H2     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.194600   -0.649600    5.110900     1XA   0  0.00000  0.00000 UNCH H3     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.501500   -1.159400    4.934300     1XA   0  0.00000  0.00000 UNCH H4     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.166000   -2.799000    6.785700     1XA   0  0.15000  0.15000 UNCH H5     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.857600   -2.805800    7.638200     1XA   0  0.15000  0.15000 UNCH H6     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.018100   -0.855100    8.895800     1XA   0  0.15000  0.15000 UNCH H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.439900    1.112900    9.288800     1XA   0  0.15000  0.15000 UNCH H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.747500    1.139200    8.438600     1XA   0  0.15000  0.15000 UNCH H9     22
    9    [VOJGEG,9,9,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   -2.217900    0.673300   10.027900     1XA   0 -0.65000 -0.65000 VOJG O3      1
  20     4 2     6 1     0 0     0 0     0 0     0 0   -1.895000    2.183100    8.363500     1XA   0 -0.45000 -0.45000 VOJG O4      2
   3     4 1     7 1     8 1     9 1     0 0     0 0   -1.167800   -0.081300    7.987500     1XA   0  0.06100  0.06100 VOJG C3      3
   2     1 1     2 2     3 1     0 0     0 0     0 0   -1.782900    0.988700    8.808900     1XA   0  1.03900  1.03900 VOJG C4      4
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.084000   -0.270300   10.272200     1XA   0  0.50000  0.50000 VOJG H2      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -2.326500    2.739900    9.055000     1XA   0  0.50000  0.50000 VOJG H3      6
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.862500    0.326500    7.021100     1XA   0  0.00000  0.00000 VOJG H10     7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.293300   -0.482700    8.505700     1XA   0  0.00000  0.00000 VOJG H11     8
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.892400   -0.884200    7.831200     1XA   0  0.00000  0.00000 VOJG H12     9
   20    [VOJJIN,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 2     4 1    11 1    12 1     0 0     0 0   -0.087900    2.786000    9.944000     1XA   0  0.93620  0.93620 VOJJ P1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.174000    3.608100   10.072500     1XA   0 -0.95000 -0.95000 VOJJ O1      2
  31     6 2    10 1    11 1     0 0     0 0     0 0   -1.055600    1.032900    8.098600     1XA   0 -0.21000 -0.21000 VOJJ N1      3
  18     1 1     0 0     0 0     0 0     0 0     0 0   -1.419800    3.477500    9.716200     1XA   0 -0.95000 -0.95000 VOJJ O2      4
  25     6 1    17 1    18 1     0 0     0 0     0 0   -0.246800   -0.915700    9.291000     1XA   0 -0.90000 -0.90000 VOJJ N2      5
   2     3 2     5 1     7 1     0 0     0 0     0 0   -1.214400   -0.235100    8.543500     1XA   0  0.46100  0.46100 VOJJ C1      6
   2     6 1     8 2    13 1     0 0     0 0     0 0   -2.373300   -0.936100    8.169700     1XA   0 -0.15000 -0.15000 VOJJ C2      7
   2     7 2     9 1    14 1     0 0     0 0     0 0   -3.379500   -0.310700    7.443400     1XA   0 -0.15000 -0.15000 VOJJ C3      8
   2     8 1    10 2    15 1     0 0     0 0     0 0   -3.223500    1.018400    7.093200     1XA   0 -0.15000 -0.15000 VOJJ C4      9
   2     3 1     9 2    16 1     0 0     0 0     0 0   -2.051700    1.674500    7.440800     1XA   0  0.21100  0.21100 VOJJ C5     10
   3     1 1     3 1    19 1    20 1     0 0     0 0    0.156700    1.819200    8.401400     1XA   0  0.48800  0.48800 VOJJ C6     11
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.178600    1.795400   10.944700     1XA   0 -0.03620 -0.03620 VOJJ H1     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.498800   -1.975500    8.464300     1XA   0  0.15000  0.15000 VOJJ H3     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -4.285700   -0.849800    7.177200     1XA   0  0.15000  0.15000 VOJJ H4     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -4.009200    1.552100    6.565000     1XA   0  0.15000  0.15000 VOJJ H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.902200    2.728900    7.216400     1XA   0  0.15000  0.15000 VOJJ H6     16
  43     5 1     0 0     0 0     0 0     0 0     0 0    0.550400   -0.399300    9.640400     1XA   0  0.40000  0.40000 VOJJ H7     17
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.651100   -1.489800   10.028900     1XA   0  0.40000  0.40000 VOJJ H8     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.333500    2.505400    7.565100     1XA   0  0.00000  0.00000 VOJJ H13    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.028100    1.164700    8.469900     1XA   0  0.00000  0.00000 VOJJ H14    20
   10    [VUWXUG,10,10,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   -1.132500    2.748400   -0.777800     1XA   0 -0.71200 -0.71200 CHGB O1      1
   2     6 1     4 2     3 1     0 0     0 0     0 0   -0.190300    0.743700    0.196500     1XA   0  0.63000  0.63000 CHGB C1      2
  25     1 1     2 1     5 1     0 0     0 0     0 0   -0.473800    1.532800   -0.925200     1XA   0 -0.71800 -0.71800 CHGB N1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.196800    1.080100    1.379300     1XA   0 -0.57000 -0.57000 CHGB O2      4
  43     3 1     0 0     0 0     0 0     0 0     0 0   -0.591600    1.043100   -1.806600     1XA   0  0.37000  0.37000 CHGB H1      5
   2     2 1     8 2     7 1     0 0     0 0     0 0    0.190300   -0.743700   -0.196500     1XA   0  0.63000  0.63000 CHGB C1A     6
  25     6 1    10 1     9 1     0 0     0 0     0 0    0.473800   -1.532800    0.925200     1XA   0 -0.71800 -0.71800 CHGB N1A     7
  15     6 2     0 0     0 0     0 0     0 0     0 0    0.196800   -1.080100   -1.379300     1XA   0 -0.57000 -0.57000 CHGB O2A     8
  18     7 1     0 0     0 0     0 0     0 0     0 0    1.132500   -2.748400    0.777800     1XA   0 -0.71200 -0.71200 CHGB O1A     9
  43     7 1     0 0     0 0     0 0     0 0     0 0    0.591600   -1.043100    1.806600     1XA   0  0.37000  0.37000 CHGB H1A    10
   22    [VUXGOK,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     6 1     3 1     0 0     0 0     0 0     0 0    3.387800    1.449600    8.981400     1XA   0 -0.28000 -0.28000 VUXG O1      1
  15    11 2     0 0     0 0     0 0     0 0     0 0    0.672000    2.921400    7.188900     1XA   0 -0.57000 -0.57000 VUXG O2      2
   2     1 1    11 1     4 2     0 0     0 0     0 0    2.264200    2.209400    8.780700     1XA   0  0.05500  0.05500 VUXG C1      3
   2     3 2    13 1     5 1     0 0     0 0     0 0    1.858600    2.753700    9.985100     1XA   0  0.08300  0.08300 VUXG C2      4
   2     4 1    10 1     6 2     0 0     0 0     0 0    2.768400    2.310400   10.979600     1XA   0  0.00000  0.00000 VUXG C3      5
   2     1 1     5 2     7 1     0 0     0 0     0 0    3.687500    1.512500   10.308100     1XA   0  0.14000  0.14000 VUXG C4      6
   2     6 1    14 1     8 2     0 0     0 0     0 0    4.762300    0.871800   10.921200     1XA   0 -0.15000 -0.15000 VUXG C5      7
   2     7 2    15 1     9 1     0 0     0 0     0 0    4.900400    1.063100   12.299900     1XA   0 -0.15000 -0.15000 VUXG C6      8
   2     8 1    16 1    10 2     0 0     0 0     0 0    3.999900    1.859200   13.012400     1XA   0 -0.15000 -0.15000 VUXG C7      9
   2     5 1     9 2    17 1     0 0     0 0     0 0    2.927400    2.491500   12.366700     1XA   0 -0.15000 -0.15000 VUXG C8     10
   2     2 2     3 1    12 1     0 0     0 0     0 0    1.711200    2.309700    7.447900     1XA   0  0.59400  0.59400 VUXG C9     11
   3    11 1    20 1    19 1    18 1     0 0     0 0    2.470500    1.608000    6.348400     1XA   0  0.06100  0.06100 VUXG C10    12
  25     4 1    22 1    21 1     0 0     0 0     0 0    0.795300    3.560000   10.175500     1XA   0 -0.88300 -0.88300 VUXG N1     13
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.452500    0.259200   10.354300     1XA   0  0.15000  0.15000 VUXG H1     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.724500    0.584300   12.825000     1XA   0  0.15000  0.15000 VUXG H2     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.132200    1.993200   14.084100     1XA   0  0.15000  0.15000 VUXG H3     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.235500    3.111400   12.927900     1XA   0  0.15000  0.15000 VUXG H4     17
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.969400    1.779200    5.390900     1XA   0  0.00000  0.00000 VUXG H5     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.487100    2.005300    6.281900     1XA   0  0.00000  0.00000 VUXG H6     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.496300    0.531700    6.539200     1XA   0  0.00000  0.00000 VUXG H7     20
  43    13 1     0 0     0 0     0 0     0 0     0 0    0.427100    3.760800   11.099300     1XA   0  0.40000  0.40000 VUXG H8     21
  43    13 1     0 0     0 0     0 0     0 0     0 0    0.123500    3.710800    9.420800     1XA   0  0.40000  0.40000 VUXG H9     22
   22    [VUXPUZ,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     5 1     7 1     0 0     0 0    2.555200    4.391100    3.066700     1XA   0  1.33280  1.33280 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.564200    5.053000    3.881700     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.221300    3.297100    2.182600     1XA   0 -0.65000 -0.65000 UNCH O2      3
  16     6 1    10 1     0 0     0 0     0 0     0 0    1.955700    8.207700    0.411600     1XA   0 -0.01910 -0.01910 UNCH O3      4
  25     1 1    15 1    16 1     0 0     0 0     0 0    3.627900    3.714200    4.176200     1XA   0 -0.97800 -0.97800 UNCH N1      5
  25     4 1     8 2     0 0     0 0     0 0     0 0    2.684100    7.719300    1.482700     1XA   0 -0.40970 -0.40970 UNCH N2      6
   3     1 1     8 1    17 1    18 1     0 0     0 0    3.600700    5.580800    2.220700     1XA   0  0.28620  0.28620 UNCH C1      7
   2     6 2     7 1     9 1     0 0     0 0     0 0    2.833200    6.404700    1.257100     1XA   0  0.10780  0.10780 UNCH C2      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    2.236400    6.021000    0.025800     1XA   0  0.00000  0.00000 UNCH C3      9
   2     4 1     9 2    11 1     0 0     0 0     0 0    1.693200    7.198400   -0.458700     1XA   0  0.14000  0.14000 UNCH C4     10
   2    10 1    12 2    19 1     0 0     0 0     0 0    0.994400    7.310100   -1.657700     1XA   0 -0.15000 -0.15000 UNCH C5     11
   2    11 2    13 1    20 1     0 0     0 0     0 0    0.851400    6.134500   -2.401500     1XA   0 -0.15000 -0.15000 UNCH C6     12
   2    12 1    14 2    21 1     0 0     0 0     0 0    1.388100    4.925000   -1.950600     1XA   0 -0.15000 -0.15000 UNCH C7     13
   2     9 1    13 2    22 1     0 0     0 0     0 0    2.087600    4.849200   -0.736400     1XA   0 -0.15000 -0.15000 UNCH C8     14
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.321200    3.939300    5.126000     1XA   0  0.42000  0.42000 UNCH H1     15
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.704800    2.708100    4.011200     1XA   0  0.42000  0.42000 UNCH H2     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.385700    5.017500    1.706400     1XA   0  0.00000  0.00000 UNCH H3     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.060200    6.205000    2.994600     1XA   0  0.00000  0.00000 UNCH H4     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.586600    8.256800   -1.990400     1XA   0  0.15000  0.15000 UNCH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.311400    6.162400   -3.346100     1XA   0  0.15000  0.15000 UNCH H6     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.257700    4.024200   -2.547800     1XA   0  0.15000  0.15000 UNCH H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.489800    3.897000   -0.401400     1XA   0  0.15000  0.15000 UNCH H8     22
   22    [VUXREL,22,22,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    1.032100    6.757500   10.850200     1XA   0 -0.30900 -0.30900 UNCH O1      1
   2     1 1     3 2    14 1     0 0     0 0     0 0    0.202900    7.763300   11.257400     1XA   0 -0.01000 -0.01000 UNCH C1      2
   2     2 2     4 1    15 1     0 0     0 0     0 0   -0.972500    7.817700   10.540900     1XA   0 -0.16300 -0.16300 UNCH C2      3
   2     3 1     5 2     8 1     0 0     0 0     0 0   -0.829200    6.752700    9.629700     1XA   0 -0.05100 -0.05100 UNCH C3      4
   2     1 1     4 2     6 1     0 0     0 0     0 0    0.358500    6.152500    9.839300     1XA   0  0.18200  0.18200 UNCH C4      5
   2     5 1     7 2    16 1     0 0     0 0     0 0    0.552100    5.081300    8.955300     1XA   0 -0.16300 -0.16300 UNCH C5      6
   2     6 2     8 1     9 1     0 0     0 0     0 0   -0.607100    5.062900    8.180500     1XA   0 -0.23660 -0.23660 UNCH C6      7
  25     4 1     7 1    17 1     0 0     0 0     0 0   -1.442500    6.089900    8.603700     1XA   0 -0.05440 -0.05440 UNCH N1      8
   2     7 1    10 2    11 1     0 0     0 0     0 0   -0.988000    4.181100    7.099700     1XA   0  0.80500  0.80500 UNCH C7      9
  15     9 2     0 0     0 0     0 0     0 0     0 0   -2.042700    4.257900    6.483100     1XA   0 -0.57000 -0.57000 UNCH O2     10
  16     9 1    12 1     0 0     0 0     0 0     0 0   -0.009300    3.263500    6.873400     1XA   0 -0.43000 -0.43000 UNCH O3     11
   3    11 1    13 1    18 1    19 1     0 0     0 0   -0.300600    2.344200    5.815800     1XA   0  0.28000  0.28000 UNCH C8     12
   3    12 1    20 1    21 1    22 1     0 0     0 0    0.870900    1.390900    5.681800     1XA   0  0.00000  0.00000 UNCH C9     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.591800    8.358400   12.073000     1XA   0  0.15000  0.15000 UNCH H1     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.787400    8.514400   10.665800     1XA   0  0.15000  0.15000 UNCH H2     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.401500    4.417000    8.883400     1XA   0  0.15000  0.15000 UNCH H3     16
  43     8 1     0 0     0 0     0 0     0 0     0 0   -2.354000    6.320900    8.226100     1XA   0  0.27000  0.27000 UNCH H4     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.440700    2.891800    4.877100     1XA   0  0.00000  0.00000 UNCH H5     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.209800    1.781100    6.054400     1XA   0  0.00000  0.00000 UNCH H6     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.037200    0.850300    6.619400     1XA   0  0.00000  0.00000 UNCH H7     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.694400    0.665800    4.882400     1XA   0  0.00000  0.00000 UNCH H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.792300    1.940800    5.463600     1XA   0  0.00000  0.00000 UNCH H9     22
   14    [ZZZIZA01,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     6 1     3 1     2 2     0 0     0 0     0 0    3.922700    0.000000    0.434900     1XA   0  0.13800  0.13800 ZZZI C1      1
   2     1 2     7 1     5 1     0 0     0 0     0 0    4.317500    1.219700   -0.119200     1XA   0 -0.15000 -0.15000 ZZZI C2      2
 204     1 1     4 3     0 0     0 0     0 0     0 0    3.117100    0.000000    1.565500     1XA   0  0.23200  0.23200 ZZZI N7      3
 206     3 3     0 0     0 0     0 0     0 0     0 0    2.437200    0.000000    2.519800     1XA   0 -0.37000 -0.37000 ZZZI C9      4
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.999000    2.158000    0.327900     1XA   0  0.15000  0.15000 ZZZI H2      5
   2     1 1     9 1     8 2     0 0     0 0     0 0    4.317500   -1.219700   -0.119200     1XA   0 -0.15000 -0.15000 ZZZI C2F     6
   2     2 1    11 1    10 2     0 0     0 0     0 0    5.127000    1.219700   -1.255300     1XA   0 -0.15000 -0.15000 ZZZI C2B     7
   2     6 2    12 1    10 1     0 0     0 0     0 0    5.127000   -1.219700   -1.255300     1XA   0 -0.15000 -0.15000 ZZZI C2D     8
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.999000   -2.158000    0.327900     1XA   0  0.15000  0.15000 ZZZI H2F     9
   2     7 2     8 1    13 1     0 0     0 0     0 0    5.521800    0.000000   -1.809300     1XA   0  0.13800  0.13800 ZZZI C1D    10
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.445500    2.158000   -1.702400     1XA   0  0.15000  0.15000 ZZZI H2B    11
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.445500   -2.158000   -1.702400     1XA   0  0.15000  0.15000 ZZZI H2D    12
 204    10 1    14 3     0 0     0 0     0 0     0 0    6.327400    0.000000   -2.940000     1XA   0  0.23200  0.23200 ZZZI N7D    13
 206    13 3     0 0     0 0     0 0     0 0     0 0    7.007300    0.000000   -3.894300     1XA   0 -0.37000 -0.37000 ZZZI C9D    14
   30    [ZZZMVU10,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 2     6 2     9 1     0 0     0 0    1.995700    2.213500    9.614200     1XA   0  1.42700  1.42700 UNCH S1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0    3.110300    3.706400    8.630800     1XA   0 -0.11800 -0.11800 UNCH S2      2
  49     2 1     4 1     0 0     0 0     0 0     0 0    4.759500    2.663500    7.964300     1XA   0 -0.11800 -0.11800 UNCH S3      3
  49     3 1     7 2     8 2    15 1     0 0     0 0    3.926300    1.587000    6.367900     1XA   0  1.42700  1.42700 UNCH S4      4
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.391700    2.832900   10.779100     1XA   0 -0.65000 -0.65000 UNCH O1      5
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.821900    1.031000    9.756500     1XA   0 -0.65000 -0.65000 UNCH O2      6
  15     4 2     0 0     0 0     0 0     0 0     0 0    2.917600    2.415000    5.734200     1XA   0 -0.65000 -0.65000 UNCH O3      7
  15     4 2     0 0     0 0     0 0     0 0     0 0    3.607600    0.250200    6.826000     1XA   0 -0.65000 -0.65000 UNCH O4      8
   2     1 1    10 2    14 1     0 0     0 0     0 0    0.668800    1.846200    8.492100     1XA   0 -0.00900 -0.00900 UNCH C1      9
   2     9 2    11 1    21 1     0 0     0 0     0 0    0.563500    0.575500    7.921300     1XA   0 -0.15000 -0.15000 UNCH C2     10
   2    10 1    12 2    22 1     0 0     0 0     0 0   -0.490700    0.300000    7.050600     1XA   0 -0.15000 -0.15000 UNCH C3     11
   2    11 2    13 1    23 1     0 0     0 0     0 0   -1.439500    1.283400    6.766700     1XA   0 -0.15000 -0.15000 UNCH C4     12
   2    12 1    14 2    24 1     0 0     0 0     0 0   -1.343000    2.544800    7.356200     1XA   0 -0.15000 -0.15000 UNCH C5     13
   2     9 1    13 2    25 1     0 0     0 0     0 0   -0.290700    2.829800    8.225900     1XA   0 -0.15000 -0.15000 UNCH C6     14
   2     4 1    16 2    20 1     0 0     0 0     0 0    5.294000    1.450700    5.240600     1XA   0 -0.00900 -0.00900 UNCH C7     15
   2    15 2    17 1    26 1     0 0     0 0     0 0    6.174000    0.369300    5.353400     1XA   0 -0.15000 -0.15000 UNCH C8     16
   2    16 1    18 2    27 1     0 0     0 0     0 0    7.238300    0.256900    4.459300     1XA   0 -0.15000 -0.15000 UNCH C9     17
   2    17 2    19 1    28 1     0 0     0 0     0 0    7.413200    1.212700    3.456900     1XA   0 -0.15000 -0.15000 UNCH C10    18
   2    18 1    20 2    29 1     0 0     0 0     0 0    6.523000    2.281800    3.339700     1XA   0 -0.15000 -0.15000 UNCH C11    19
   2    15 1    19 2    30 1     0 0     0 0     0 0    5.455600    2.402900    4.229200     1XA   0 -0.15000 -0.15000 UNCH C12    20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.293000   -0.202400    8.138900     1XA   0  0.15000  0.15000 UNCH H1     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.572200   -0.683100    6.592800     1XA   0  0.15000  0.15000 UNCH H2     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.259600    1.063600    6.087100     1XA   0  0.15000  0.15000 UNCH H3     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -2.091400    3.303100    7.138900     1XA   0  0.15000  0.15000 UNCH H4     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.232900    3.810100    8.693400     1XA   0  0.15000  0.15000 UNCH H5     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    6.038700   -0.385900    6.125200     1XA   0  0.15000  0.15000 UNCH H6     26
  41    17 1     0 0     0 0     0 0     0 0     0 0    7.929900   -0.578900    4.538700     1XA   0  0.15000  0.15000 UNCH H7     27
  41    18 1     0 0     0 0     0 0     0 0     0 0    8.242800    1.119800    2.759300     1XA   0  0.15000  0.15000 UNCH H8     28
  41    19 1     0 0     0 0     0 0     0 0     0 0    6.659900    3.017000    2.549900     1XA   0  0.15000  0.15000 UNCH H9     29
  41    20 1     0 0     0 0     0 0     0 0     0 0    4.760900    3.233400    4.123300     1XA   0  0.15000  0.15000 UNCH H10    30
   12    [ZZZVCQ01,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  59     4 1     0 0     0 0     0 0     0 0     0 0    1.255800   -0.840900    7.695400     1XA   0  0.03600  0.03600 ZZZV I1      1
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.962500   -0.538200    5.737300     1XA   0 -0.57000 -0.57000 ZZZV O1      2
  15     8 2     0 0     0 0     0 0     0 0     0 0    0.202600    2.040900    6.339700     1XA   0 -0.57000 -0.57000 ZZZV O2      3
  25     1 1     5 1     8 1     0 0     0 0     0 0    1.953300    0.502300    6.297700     1XA   0 -0.15600 -0.15600 ZZZV N1      4
   2     2 2     4 1     6 1     0 0     0 0     0 0    3.142300    0.363300    5.629500     1XA   0  0.56900  0.56900 ZZZV C1      5
   3     5 1     7 1     9 1    10 1     0 0     0 0    3.321200    1.522200    4.696100     1XA   0  0.06100  0.06100 ZZZV C2      6
   3     6 1     8 1    11 1    12 1     0 0     0 0    2.084700    2.370300    4.894200     1XA   0  0.06100  0.06100 ZZZV C3      7
   2     3 2     4 1     7 1     0 0     0 0     0 0    1.282300    1.639200    5.927500     1XA   0  0.56900  0.56900 ZZZV C4      8
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.229400    2.072800    4.958100     1XA   0  0.00000  0.00000 ZZZV H1      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.397000    1.160900    3.666400     1XA   0  0.00000  0.00000 ZZZV H2     10
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.507400    2.457000    3.969100     1XA   0  0.00000  0.00000 ZZZV H3     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.339800    3.368900    5.260800     1XA   0  0.00000  0.00000 ZZZV H4     12
    8    [AR14A,8,8,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   -0.002100    0.000000   -0.007200     1XA   0 -0.28000 -0.28000 OXAZ O1      1
   2     1 1     6 1     3 2     0 0     0 0     0 0    0.000600    0.000000    1.354600     1XA   0  0.32810  0.32810 OXAZ C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    1.191900    0.000000    1.909600     1XA   0 -0.56530 -0.56530 OXAZ N3      3
   2     3 1     7 1     5 2     0 0     0 0     0 0    2.043500    0.000000    0.834100     1XA   0  0.07720  0.07720 OXAZ C4      4
   2     1 1     4 2     8 1     0 0     0 0     0 0    1.320900    0.000000   -0.332700     1XA   0 -0.01000 -0.01000 OXAZ C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.964400    0.000000    1.841300     1XA   0  0.15000  0.15000 OXAZ H6      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.117500    0.000000    0.956900     1XA   0  0.15000  0.15000 OXAZ H7      7
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.561300    0.000000   -1.385300     1XA   0  0.15000  0.15000 OXAZ H8      8
    7    [CA04A,7,7,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   -0.017600    0.003600    0.000800     1XA   0 -0.57000 -0.57000 CA04 O1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0   -0.013100   -0.000300    1.220900     1XA   0  0.51000  0.51000 CA04 C2      2
   2     2 1     5 1     4 2     0 0     0 0     0 0    1.267400    0.000200    2.050700     1XA   0  0.72000  0.72000 CA04 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.258900   -0.003700    3.266500     1XA   0 -0.57000 -0.57000 CA04 O4      4
  16     3 1     6 1     0 0     0 0     0 0     0 0    2.388200    0.005300    1.327300     1XA   0 -0.65000 -0.65000 CA04 O5      5
  42     5 1     0 0     0 0     0 0     0 0     0 0    3.121000    0.005000    1.975200     1XA   0  0.50000  0.50000 CA04 H6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.928400   -0.004500    1.832600     1XA   0  0.06000  0.06000 CA04 H7      7
    9    [CE05A,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     7 1     6 1     2 2     0 0     0 0     0 0   -0.020600    0.000000   -0.006000     1XA   0 -0.30000 -0.30000 CE05 C1      1
   2     1 2     8 1     3 1     0 0     0 0     0 0    0.031900    0.000000    1.327200     1XA   0 -0.07330 -0.07330 CE05 C2      2
  16     2 1     4 1     0 0     0 0     0 0     0 0    1.250000    0.000000    2.005700     1XA   0 -0.22670 -0.22670 CE05 O3      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    1.170100    0.000000    3.370100     1XA   0  0.66000  0.66000 CE05 C4      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    0.167900    0.000000    4.068800     1XA   0 -0.57000 -0.57000 CE05 O5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.973900    0.000000   -0.523500     1XA   0  0.15000  0.15000 CE05 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.884600    0.000000   -0.603800     1XA   0  0.15000  0.15000 CE05 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.851800    0.000000    1.953500     1XA   0  0.15000  0.15000 CE05 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.196300    0.000000    3.770600     1XA   0  0.06000  0.06000 CE05 H9      9
    4    [CO01A,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     4 1     3 1     2 2     0 0     0 0     0 0    0.000000    0.000000   -0.002300     1XA   0  0.45000  0.45000 FORM C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.000000    0.000100    1.222400     1XA   0 -0.57000 -0.57000 FORM O2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.931900    0.000000   -0.589900     1XA   0  0.06000  0.06000 FORM H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.931900   -0.000200   -0.589900     1XA   0  0.06000  0.06000 FORM H4      4
   11    [CO08A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     6 2     5 1     2 1     0 0     0 0     0 0   -0.011900    0.003800    0.007300     1XA   0 -0.28820 -0.28820 CO08 C1      1
   3     1 1     8 1     7 1     3 1     0 0     0 0   -0.011700    0.013700    1.506200     1XA   0  0.19920  0.19920 CO08 C2      2
   2     2 1     9 1     4 2     0 0     0 0     0 0    1.389900   -0.027800    2.087100     1XA   0  0.44900  0.44900 CO08 C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.427200    0.170200    1.461700     1XA   0 -0.57000 -0.57000 CO08 O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.559700    0.788700   -0.486800     1XA   0  0.15000  0.15000 CO08 H5      5
   2     1 2    11 1    10 1     0 0     0 0     0 0   -0.648700   -0.904200   -0.743800     1XA   0 -0.30000 -0.30000 CO08 C4      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.555600   -0.849500    1.905400     1XA   0  0.00000  0.00000 CO08 H8      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.498700    0.922200    1.874600     1XA   0  0.00000  0.00000 CO08 H9      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.428400   -0.213400    3.174600     1XA   0  0.06000  0.06000 CO08 H10     9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.597800   -0.856900   -1.827800     1XA   0  0.15000  0.15000 CO08 H2     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.226100   -1.712100   -0.305900     1XA   0  0.15000  0.15000 CO08 H3     11
   12    [HL08A,12,12,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   -0.036300    0.048400   -0.002100     1XA   0 -0.29000 -0.29000 HL08 Cl1     1
   3     1 1     3 1     4 1     8 1     0 0     0 0   -0.016000    0.021400    1.780200     1XA   0  0.29000  0.29000 HL08 C3      2
   3     2 1     5 1     6 1     7 1     0 0     0 0    1.348700   -0.025800    2.509900     1XA   0  0.00000  0.00000 HL08 C2      3
   3     2 1     5 1     9 1    10 1     0 0     0 0   -0.350700   -1.302500    2.509900     1XA   0  0.00000  0.00000 HL08 C4      4
   3     3 1     4 1    11 1    12 1     0 0     0 0    0.643500   -0.856500    3.603500     1XA   0  0.00000  0.00000 HL08 C5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.129700   -0.582000    1.977900     1XA   0  0.00000  0.00000 HL08 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.752300    0.938400    2.829000     1XA   0  0.00000  0.00000 HL08 H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.642200    0.854900    2.124800     1XA   0  0.00000  0.00000 HL08 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.389100   -1.421700    2.828900     1XA   0  0.00000  0.00000 HL08 H9      9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.033900   -2.207500    1.977900     1XA   0  0.00000  0.00000 HL08 H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.188500   -0.250800    4.395600     1XA   0  0.00000  0.00000 HL08 H11    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.240300   -1.650900    4.058000     1XA   0  0.00000  0.00000 HL08 H12    12
    8    [IM02A,8,8,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    0.003600   -0.000100    0.001600     1XA   0  0.33000  0.33000 IM02 C1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0   -0.013000    0.000100    1.284400     1XA   0 -0.69600 -0.69600 IM02 N2      2
   3     2 1     6 1     5 1     4 1     0 0     0 0    1.301000    0.000000    1.919600     1XA   0  0.24600  0.24600 IM02 C3      3
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.397400   -0.885500    2.555300     1XA   0  0.00000  0.00000 IM02 H4      4
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.397600    0.885700    2.555100     1XA   0  0.00000  0.00000 IM02 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.137600   -0.000100    1.212200     1XA   0  0.00000  0.00000 IM02 H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.924400   -0.000200   -0.606000     1XA   0  0.06000  0.06000 IM02 H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.947200   -0.000100   -0.554900     1XA   0  0.06000  0.06000 IM02 H8      8
    9    [NC10A,9,9,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    0.000900    0.000000    0.001500     1XA   0  0.28000  0.28000 NC10 C1      1
  31     1 2     6 1     3 1     0 0     0 0     0 0   -0.000100    0.000000    1.284500     1XA   0 -0.14610 -0.14610 NC10 N2      2
   3     2 1     9 1     8 1     7 1     0 0     0 0    1.191700    0.000000    2.148700     1XA   0  0.34610  0.34610 NC10 C3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.951400    0.000000   -0.552300     1XA   0  0.06000  0.06000 NC10 H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.959100    0.000000   -0.535100     1XA   0  0.06000  0.06000 NC10 H5      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.907800    0.000000    1.762300     1XA   0  0.40000  0.40000 NC10 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.094600    0.000000    1.532800     1XA   0  0.00000  0.00000 NC10 H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.153600    0.897000    2.770500     1XA   0  0.00000  0.00000 NC10 H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.153600   -0.897000    2.770500     1XA   0  0.00000  0.00000 NC10 H9      9
    6    [NC13A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31     2 2     3 1     6 1     0 0     0 0     0 0    0.000000    0.000000   -0.001400     1XA   0 -0.20000 -0.20000 NC13 N1      1
   2     1 2     4 1     5 1     0 0     0 0     0 0    0.000000    0.000000    1.278400     1XA   0  0.28000  0.28000 NC13 C2      2
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.868900    0.000000   -0.538800     1XA   0  0.40000  0.40000 NC13 H3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.957300    0.000000    1.819300     1XA   0  0.06000  0.06000 NC13 H4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.957300    0.000000    1.819300     1XA   0  0.06000  0.06000 NC13 H5      5
  44     1 1     0 0     0 0     0 0     0 0     0 0   -0.868900    0.000000   -0.538800     1XA   0  0.40000  0.40000 NC13 H6      6
    4    [NH10A,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     4 1     3 1     2 1     0 0     0 0     0 0   -0.001400    0.002100   -0.001000     1XA   0 -1.08000 -1.08000 NH3  N1      1
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.001800   -0.002700    1.017900     1XA   0  0.36000  0.36000 NH3  H2      2
  43     1 1     0 0     0 0     0 0     0 0     0 0    0.977200   -0.002800   -0.285000     1XA   0  0.36000  0.36000 NH3  H3      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -0.380800   -0.900000   -0.285000     1XA   0  0.36000  0.36000 NH3  H4      4
   14    [NH20A,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     7 1     8 1     9 1     0 0     0 0    0.006000   -0.031500   -0.013700     1XA   0  0.25600  0.25600 NH20 C1      1
  32     1 1     3 1     5 1     6 1     0 0     0 0   -0.019400    0.025800    1.476500     1XA   0 -0.12200 -0.12200 NH20 N1      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.374400    0.049700    2.038300     1XA   0  0.25600  0.25600 NH20 C3      3
   3     3 1    12 1    13 1    14 1     0 0     0 0    1.363500   -0.072900    3.549600     1XA   0  0.00000  0.00000 NH20 C4      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.749600    1.096200    1.892800     1XA   0 -0.75000 -0.75000 NH20 O1      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.448500   -0.866000    1.791200     1XA   0  0.36000  0.36000 NH20 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.551400   -0.934000   -0.297100     1XA   0  0.00000  0.00000 NH20 H1      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.034700   -0.088700   -0.341100     1XA   0  0.00000  0.00000 NH20 H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.491900    0.877300   -0.375600     1XA   0  0.00000  0.00000 NH20 H4      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.896400   -0.801900    1.590900     1XA   0  0.00000  0.00000 NH20 H5     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.830000    0.989300    1.709800     1XA   0  0.00000  0.00000 NH20 H6     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.386700   -0.107200    3.935700     1XA   0  0.00000  0.00000 NH20 H7     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.853000    0.777000    4.013400     1XA   0  0.00000  0.00000 NH20 H8     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.845000   -0.984400    3.863900     1XA   0  0.00000  0.00000 NH20 H9     14
   11    [NH22A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  44     2 1     0 0     0 0     0 0     0 0     0 0    0.031800   -0.086500   -0.014900     1XA   0  0.36000  0.36000 NH22 H1      1
  32     1 1     6 1     5 1     3 1     0 0     0 0   -0.004400   -0.009200    1.019600     1XA   0 -0.22600 -0.22600 NH22 N1      2
   3     2 1     8 1     7 1     4 1     0 0     0 0    1.407600    0.022800    1.499000     1XA   0  0.25600  0.25600 NH22 C3      3
   3     3 1    11 1    10 1     9 1     0 0     0 0    1.487400   -0.076700    3.007200     1XA   0  0.00000  0.00000 NH22 C4      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.720700    1.068700    1.411500     1XA   0 -0.75000 -0.75000 NH22 O1      5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -0.422600   -0.906100    1.335000     1XA   0  0.36000  0.36000 NH22 H2      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.885900   -0.835100    1.017800     1XA   0  0.00000  0.00000 NH22 H5      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.837600    0.952800    1.116000     1XA   0  0.00000  0.00000 NH22 H6      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.531600   -0.103300    3.332700     1XA   0  0.00000  0.00000 NH22 H7      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.002100    0.779100    3.487100     1XA   0  0.00000  0.00000 NH22 H8     10
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.990600   -0.983900    3.366100     1XA   0  0.00000  0.00000 NH22 H9     11
   11    [NH23A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  43     2 1     0 0     0 0     0 0     0 0     0 0    0.005500   -0.060700   -0.021900     1XA   0  0.36000  0.36000 NH23 H1      1
  26     1 1     3 1     5 1     0 0     0 0     0 0    0.005900   -0.014400    1.000800     1XA   0 -0.73000 -0.73000 NH23 N1      2
   3     2 1     4 1     6 1     7 1     0 0     0 0    1.394400    0.011500    1.468800     1XA   0  0.27000  0.27000 NH23 C3      3
   3     3 1     8 1     9 1    10 1     0 0     0 0    1.480300    0.043500    2.987600     1XA   0  0.00000  0.00000 NH23 C4      4
  16     2 1    11 1     0 0     0 0     0 0     0 0   -0.511500   -1.325900    1.361300     1XA   0 -0.30000 -0.30000 NH23 O1      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.947800   -0.849900    1.077100     1XA   0  0.00000  0.00000 NH23 H4      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.874700    0.911300    1.069100     1XA   0  0.00000  0.00000 NH23 H5      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.526000    0.121400    3.302500     1XA   0  0.00000  0.00000 NH23 H6      8
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.941600    0.905700    3.394900     1XA   0  0.00000  0.00000 NH23 H7      9
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.063400   -0.864500    3.435300     1XA   0  0.00000  0.00000 NH23 H8     10
  42     5 1     0 0     0 0     0 0     0 0     0 0   -1.309400   -1.090200    1.874000     1XA   0  0.40000  0.40000 NH23 H9     11
    7    [OH10A,7,7,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   -0.000500    0.000000    0.002400     1XA   0 -0.30000 -0.30000 VINL C1      1
   2     1 2     6 1     3 1     0 0     0 0     0 0    0.000700   -0.000100    1.333800     1XA   0 -0.07330 -0.07330 VINL C2      2
  16     2 1     7 1     0 0     0 0     0 0     0 0    1.162100    0.000200    2.050500     1XA   0 -0.52670 -0.52670 VINL O3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.928700   -0.000300   -0.557300     1XA   0  0.15000  0.15000 VINL H4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.932100    0.000400   -0.552300     1XA   0  0.15000  0.15000 VINL H5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.898400   -0.000500    1.936300     1XA   0  0.15000  0.15000 VINL H6      6
  42     3 1     0 0     0 0     0 0     0 0     0 0    0.935600    0.000100    2.997200     1XA   0  0.45000  0.45000 VINL H7      7
    3    [SR01A,3,3,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   -0.000700    0.000000   -0.000700     1XA   0 -0.36000 -0.36000 RS01 S1      1
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.000700    0.000000    1.340300     1XA   0  0.18000  0.18000 RS01 H2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.338000    0.000000   -0.079600     1XA   0  0.18000  0.18000 RS01 H3      3
    7    [SR05A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     4 1     0 0     0 0     0 0     0 0    0.018900   -0.006700   -0.000900     1XA   0 -0.18000 -0.18000 RS02 S1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0    0.000800    0.057700    2.051900     1XA   0 -0.23000 -0.23000 RS02 S2      2
   3     2 1     5 1     6 1     7 1     0 0     0 0    1.767900    0.003100    2.438200     1XA   0  0.23000  0.23000 RS02 C3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.020500   -1.336200   -0.182500     1XA   0  0.18000  0.18000 RS02 H4      4
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.896000    0.031500    3.523800     1XA   0  0.00000  0.00000 RS02 H5      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.282600    0.867100    2.009300     1XA   0  0.00000  0.00000 RS02 H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.215300   -0.921600    2.063900     1XA   0  0.00000  0.00000 RS02 H7      7
   13    [SR07A,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     3 2     4 1     0 0     0 0     0 0    0.003100   -0.036100   -0.006500     1XA   0  0.10150  0.10150 SR07 C1      1
   2     1 1     5 2     6 1     0 0     0 0     0 0   -0.002000   -0.014900    1.391200     1XA   0 -0.15000 -0.15000 SR07 C2      2
   2     1 2     7 1     8 1     0 0     0 0     0 0    1.221800   -0.022400   -0.690500     1XA   0 -0.15000 -0.15000 SR07 C3      3
  49     1 1     9 1     0 0     0 0     0 0     0 0   -1.522400   -0.102400   -0.919800     1XA   0 -0.28150 -0.28150 SR07 S1      4
   2     2 2    10 1    11 1     0 0     0 0     0 0    1.202100    0.030500    2.097800     1XA   0 -0.15000 -0.15000 SR07 C5      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.937800   -0.038800    1.943500     1XA   0  0.15000  0.15000 SR07 H6      6
   2     3 1    10 2    12 1     0 0     0 0     0 0    2.425200    0.023200    0.016700     1XA   0 -0.15000 -0.15000 SR07 C7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.244300   -0.046700   -1.777400     1XA   0  0.15000  0.15000 SR07 H8      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.227800    0.690300   -0.100300     1XA   0  0.18000  0.18000 SR07 H9      9
   2     5 1     7 2    13 1     0 0     0 0     0 0    2.414700    0.050900    1.410400     1XA   0 -0.15000 -0.15000 SR07 C10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.193500    0.046600    3.184700     1XA   0  0.15000  0.15000 SR07 H11    11
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.369900    0.035200   -0.520900     1XA   0  0.15000  0.15000 SR07 H12    12
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.351700    0.084900    1.960600     1XA   0  0.15000  0.15000 SR07 H13    13
    5    [AN05A,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     5 1     4 1     3 1     2 1     0 0     0 0    1.390400   -0.349900    0.000200     1XA   0 -0.07260 -0.07260 OA01 C1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0    2.714300   -0.393700    0.000200     1XA   0 -0.92740 -0.92740 OA01 O1      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.901400    0.157100    0.849300     1XA   0  0.00000  0.00000 OA01 H1      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.901400    0.156700   -0.849200     1XA   0  0.00000  0.00000 OA01 H2      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.852800   -1.313300    0.000400     1XA   0  0.00000  0.00000 OA01 H3      5
    5    [AN06A,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     5 1     4 1     3 1     2 1     0 0     0 0    1.309700   -0.347100    0.000200     1XA   0  0.05000  0.05000 OA01 C1      1
  51     1 1     0 0     0 0     0 0     0 0     0 0    3.135200   -0.407500    0.000200     1XA   0 -1.05000 -1.05000 OA01 S1      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.902400    0.172200    0.875400     1XA   0  0.00000  0.00000 OA01 H1      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.902400    0.171800   -0.875200     1XA   0  0.00000  0.00000 OA01 H2      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.852300   -1.343200    0.000400     1XA   0  0.00000  0.00000 OA01 H3      5
    6    [AN08A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  51     2 1     0 0     0 0     0 0     0 0     0 0    1.129700    1.243800    0.000000     1XA   0 -0.95000 -0.95000 AN07 S1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0    0.165600   -0.179400    0.000000     1XA   0 -0.20000 -0.20000 AN07 C2      2
   2     2 2     6 1     5 1     0 0     0 0     0 0   -1.168700   -0.288600    0.000000     1XA   0 -0.30000 -0.30000 AN07 C3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.721900   -1.115300    0.000000     1XA   0  0.15000  0.15000 AN07 H1      4
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.793100    0.598100    0.000000     1XA   0  0.15000  0.15000 AN07 H2      5
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.647100   -1.259000    0.000000     1XA   0  0.15000  0.15000 AN07 H3      6
    6    [AN11A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
 201     5 1     2 1     0 0     0 0     0 0     0 0   -2.332200    1.919600   -0.000200     1XA   0 -0.25000 -0.25000 AN11 N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -1.006700    2.202900   -0.000100     1XA   0 -0.58750 -0.58750 AN11 N2      2
   2     2 2     6 1     4 1     0 0     0 0     0 0   -0.422300    0.990300    0.000100     1XA   0  0.52500  0.52500 AN11 C3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -1.295300   -0.034400    0.000100     1XA   0 -0.58750 -0.58750 AN11 N4      4
  25     1 1     4 2     0 0     0 0     0 0     0 0   -2.505500    0.576000   -0.000100     1XA   0 -0.25000 -0.25000 AN11 N3      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.647700    0.852300    0.000300     1XA   0  0.15000  0.15000 AN11 H1      6
    7    [AN12A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     5 1     3 1     2 2     0 0     0 0     0 0   -1.575000    0.581000    0.000100     1XA   0 -0.35000 -0.35000 AN12 C1      1
   2     1 2     7 1     6 1     0 0     0 0     0 0   -2.913900    0.557400   -0.000100     1XA   0 -0.30000 -0.30000 AN12 C2      2
 201     1 1     4 1     0 0     0 0     0 0     0 0   -0.729700   -0.464700    0.000200     1XA   0 -0.95000 -0.95000 AN12 N1      3
  45     3 1     0 0     0 0     0 0     0 0     0 0    0.219700   -0.074000    0.000400     1XA   0  0.15000  0.15000 AN12 H1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.154400    1.590000    0.000200     1XA   0  0.15000  0.15000 AN12 H2      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -3.434900   -0.393200   -0.000200     1XA   0  0.15000  0.15000 AN12 H3      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -3.491900    1.471400   -0.000100     1XA   0  0.15000  0.15000 AN12 H4      7
    9    [HL11A,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  56     2 1     0 0     0 0     0 0     0 0     0 0    0.039300    0.008700    0.697900     1XA   0 -0.23170 -0.23170 HL17 F1      1
   3     1 1     5 1     4 1     3 1     0 0     0 0   -0.932100    0.111100   -0.279400     1XA   0  0.13170  0.13170 HL17 C2      2
   3     2 1     7 1     6 1     4 1     0 0     0 0   -2.085700    1.021300   -0.004100     1XA   0 -0.20000 -0.20000 HL17 C3      3
   3     2 1     3 1     9 1     8 1     0 0     0 0   -2.274400   -0.471500    0.027100     1XA   0 -0.20000 -0.20000 HL17 C4      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.510200    0.037100   -1.269600     1XA   0  0.10000  0.10000 HL17 H1      5
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.084600    1.555000    0.938400     1XA   0  0.10000  0.10000 HL17 H2      6
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.505200    1.571700   -0.836600     1XA   0  0.10000  0.10000 HL17 H3      7
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.401100   -0.949500    0.990800     1XA   0  0.10000  0.10000 HL17 H4      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.821900   -0.934100   -0.784200     1XA   0  0.10000  0.10000 HL17 H5      9
    6    [HL13A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  56     2 1     0 0     0 0     0 0     0 0     0 0   -1.650300   -1.120600    0.000200     1XA   0 -0.14950 -0.14950 HL13 F1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0   -0.392600   -0.644900    0.000100     1XA   0 -0.00050 -0.00050 HL13 C2      2
   2     2 2     6 1     5 1     0 0     0 0     0 0    0.657000   -1.462300    0.000000     1XA   0 -0.30000 -0.30000 HL13 C3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.376600    0.435300    0.000000     1XA   0  0.15000  0.15000 HL13 H1      4
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.515000   -2.537300    0.000100     1XA   0  0.15000  0.15000 HL13 H2      5
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.668500   -1.073700   -0.000100     1XA   0  0.15000  0.15000 HL13 H3      6
    6    [NO03A,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     6 1     5 1     4 1     2 1     0 0     0 0   -2.348600   -0.502600    0.185000     1XA   0  0.33320  0.33320 NO01 C1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -0.869800   -0.512200    0.100900     1XA   0 -0.17140 -0.17140 NO01 N1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.391200    0.624900    0.176200     1XA   0 -0.16180 -0.16180 NO01 O1      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.636800   -1.107700    1.046800     1XA   0  0.00000  0.00000 NO01 H1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.723700    0.517400    0.297700     1XA   0  0.00000  0.00000 NO01 H2      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.736900   -0.947800   -0.733200     1XA   0  0.00000  0.00000 NO01 H3      6
   11    [NX02A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     8 1     7 1     6 1     2 1     0 0     0 0   -3.227300    1.909800   -0.000200     1XA   0  0.06100  0.06100 NX02 C1      1
   2     1 1     5 1     3 2     0 0     0 0     0 0   -2.484400    0.616300    0.000100     1XA   0 -0.10860 -0.10860 NX02 C2      2
 204     2 2     4 2     0 0     0 0     0 0     0 0   -1.165300    0.630700    0.000100     1XA   0  0.35660  0.35660 NX02 N2      3
 201     3 2     0 0     0 0     0 0     0 0     0 0   -0.025200    0.643200    0.000200     1XA   0 -0.37000 -0.37000 NX02 N1      4
   3     2 1    11 1    10 1     9 1     0 0     0 0   -3.198800   -0.693200    0.000200     1XA   0  0.06100  0.06100 NX02 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.860800    1.961600    0.889400     1XA   0  0.00000  0.00000 NX02 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.540700    2.760700   -0.000300     1XA   0  0.00000  0.00000 NX02 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.860700    1.961300   -0.889900     1XA   0  0.00000  0.00000 NX02 H3      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -3.830900   -0.758900   -0.889500     1XA   0  0.00000  0.00000 NX02 H4      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.493700   -1.528800    0.000400     1XA   0  0.00000  0.00000 NX02 H5     10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -3.831000   -0.758600    0.889900     1XA   0  0.00000  0.00000 NX02 H6     11
   11    [OC02A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     8 1     7 1     6 1     2 1     0 0     0 0   -2.718200    2.447100    0.306100     1XA   0  0.06100  0.06100 OC02 C1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0   -1.921200    1.198200    0.495600     1XA   0  0.82800  0.82800 OC02 C2      2
  20     2 2     5 1     0 0     0 0     0 0     0 0   -0.733900    1.245000    0.998000     1XA   0 -0.45000 -0.45000 OC02 O1      3
   3     2 1    11 1    10 1     9 1     0 0     0 0   -2.477900   -0.131100    0.109100     1XA   0  0.06100  0.06100 OC02 C4      4
  44     3 1     0 0     0 0     0 0     0 0     0 0   -0.436100    2.158200    1.228100     1XA   0  0.50000  0.50000 OC02 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.647700    2.370600    0.876000     1XA   0  0.00000  0.00000 OC02 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.153000    3.318200    0.643200     1XA   0  0.00000  0.00000 OC02 H3      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.965900    2.558500   -0.752600     1XA   0  0.00000  0.00000 OC02 H4      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.713900   -0.128300   -0.958000     1XA   0  0.00000  0.00000 OC02 H5      9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.749300   -0.915900    0.323500     1XA   0  0.00000  0.00000 OC02 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -3.396200   -0.316400    0.671900     1XA   0  0.00000  0.00000 OC02 H7     11
    5    [PO02A,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     5 1     4 1     3 1     2 2     0 0     0 0   -0.081900   -0.217200   -0.000100     1XA   0  0.80860  0.80860 PO01 P1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.065700    1.292900    0.000000     1XA   0 -0.70000 -0.70000 PO01 O1      2
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.714300   -0.863600    1.083000     1XA   0 -0.03620 -0.03620 PO01 H1      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.714300   -0.863400   -1.083300     1XA   0 -0.03620 -0.03620 PO01 H2      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.161700   -0.883700   -0.000200     1XA   0 -0.03620 -0.03620 PO01 H3      5
   13    [PO05A,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    10 1     9 1     8 1     2 1     0 0     0 0    0.012000    0.005700   -0.002600     1XA   0  0.35570  0.35570 PHNS C4      1
  25     1 1     3 1     7 1     0 0     0 0     0 0    0.017500   -0.040600    1.448100     1XA   0 -1.11370 -1.11370 PHNS N1      2
  53     2 1     4 2     5 1     6 1     0 0     0 0    1.545500   -0.008900    2.262900     1XA   0  1.23800  1.23800 PHNS P1      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.372300    1.087300    1.652800     1XA   0 -0.95000 -0.95000 PHNS O1      4
  18     3 1     0 0     0 0     0 0     0 0     0 0    1.202800   -0.093400    3.724600     1XA   0 -0.95000 -0.95000 PHNS O2      5
   3     3 1    13 1    12 1    11 1     0 0     0 0    2.249000   -1.602600    1.774500     1XA   0  0.00000  0.00000 PHNS C11     6
  43     2 1     0 0     0 0     0 0     0 0     0 0   -0.617100   -0.682800    1.915500     1XA   0  0.42000  0.42000 PHNS H1      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.680600    0.784600   -0.375900     1XA   0  0.00000  0.00000 PHNS HC8     8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.314900   -0.960100   -0.414100     1XA   0  0.00000  0.00000 PHNS HC9     9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.000900    0.222200   -0.352700     1XA   0  0.00000  0.00000 PHNS HC10   10
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.575200   -2.418100    2.051400     1XA   0  0.00000  0.00000 PHNS HC11   11
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.420900   -1.636800    0.695500     1XA   0  0.00000  0.00000 PHNS HC12   12
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.206100   -1.751600    2.282000     1XA   0  0.00000  0.00000 PHNS HC13   13
    4    [PR01A,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 1     4 1     0 0     0 0     0 0   -0.000300   -0.000300   -0.000300     1XA   0 -0.28800 -0.28800 PR01 P1      1
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.002000    0.002200    1.414700     1XA   0  0.09600  0.09600 PR01 H2      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.410200    0.002200   -0.112900     1XA   0  0.09600  0.09600 PR01 H3      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.122500    1.404900   -0.112900     1XA   0  0.09600  0.09600 PR01 H4      4
    7    [PR02A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     5 1     6 1     7 1     0 0     0 0   -2.537300    0.366400    0.016900     1XA   0  0.16690  0.16690 PR02 C1      1
  53     1 1     3 1     4 1     0 0     0 0     0 0   -0.761700    0.537400    0.444700     1XA   0 -0.35890 -0.35890 PR02 P1      2
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.435200    1.521600   -0.518100     1XA   0  0.09600  0.09600 PR02 H1      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.284400   -0.558600   -0.312500     1XA   0  0.09600  0.09600 PR02 H2      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.663200    0.250500   -1.063200     1XA   0  0.00000  0.00000 PR02 H3      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.967200   -0.509500    0.510400     1XA   0  0.00000  0.00000 PR02 H4      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.094800    1.251100    0.336400     1XA   0  0.00000  0.00000 PR02 H5      7
    7    [PR03A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     7 1     6 1     5 1     2 1     0 0     0 0   -2.574400    0.321200    0.033100     1XA   0  0.16690  0.16690 PR02 C1      1
  53     1 1     4 1     3 1     0 0     0 0     0 0   -0.816700    0.361000    0.559800     1XA   0 -0.05170 -0.05170 PR02 P1      2
  57     2 1     0 0     0 0     0 0     0 0     0 0   -0.134400    1.982000   -0.588800     1XA   0 -0.21120 -0.21120 PR02 CL1     3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.347500   -0.670300   -0.287800     1XA   0  0.09600  0.09600 PR02 H2      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.662000    0.316600   -1.057300     1XA   0  0.00000  0.00000 PR02 H3      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.060800   -0.580700    0.415600     1XA   0  0.00000  0.00000 PR02 H4      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.114100    1.189800    0.421000     1XA   0  0.00000  0.00000 PR02 H5      7
   11    [PR04A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     8 1     7 1     6 1     2 1     0 0     0 0   -2.654400    2.397500    0.312600     1XA   0  0.06100  0.06100 PR04 C1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0   -1.850000    1.128900    0.549600     1XA   0  0.12540  0.12540 PR04 C2      2
  53     2 2     5 1     0 0     0 0     0 0     0 0   -0.259800    1.123900    1.289800     1XA   0 -0.34320 -0.34320 PR04 P1      3
   3     2 1    11 1    10 1     9 1     0 0     0 0   -2.532800   -0.151700    0.092600     1XA   0  0.06100  0.06100 PR04 C4      4
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.164500    2.529900    1.486800     1XA   0  0.09580  0.09580 PR04 H1      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.605300    2.324000    0.848300     1XA   0  0.00000  0.00000 PR04 H2      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.122100    3.287500    0.657100     1XA   0  0.00000  0.00000 PR04 H3      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.857200    2.498300   -0.757600     1XA   0  0.00000  0.00000 PR04 H4      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.733500   -0.087800   -0.980900     1XA   0  0.00000  0.00000 PR04 H5      9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.912600   -1.030800    0.286000     1XA   0  0.00000  0.00000 PR04 H6     10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -3.481700   -0.262200    0.625400     1XA   0  0.00000  0.00000 PR04 H7     11
    8    [SI02A,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     5 1     4 1     3 1     2 1     0 0     0 0   -0.592400    0.408200    0.000300     1XA   0  0.68050  0.68050 SI01 SI1     1
   3     1 1     8 1     7 1     6 1     0 0     0 0   -0.592900    2.252600    0.000300     1XA   0 -0.08050 -0.08050 SI01 C1      2
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.103700   -0.108200   -1.205400     1XA   0 -0.20000 -0.20000 SI01 H2      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.103900   -0.108200    1.205900     1XA   0 -0.20000 -0.20000 SI01 H3      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.984500   -0.108700    0.000400     1XA   0 -0.20000 -0.20000 SI01 H4      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.103200    2.648100   -0.883300     1XA   0  0.00000  0.00000 SI01 H1      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.103100    2.648100    0.883900     1XA   0  0.00000  0.00000 SI01 H5      7
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.427200    2.648500    0.000200     1XA   0  0.00000  0.00000 SI01 H6      8
    9    [SI03A,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     5 1     4 1     3 1     2 1     0 0     0 0   -0.615800    0.445400    0.028100     1XA   0  0.77790  0.77790 SI01 SI1     1
   3     1 1     8 1     7 1     6 1     0 0     0 0   -0.614800    2.291500    0.037800     1XA   0 -0.08050 -0.08050 SI01 C1      2
  16     1 1     9 1     0 0     0 0     0 0     0 0    0.152500   -0.194100   -1.296700     1XA   0 -0.69740 -0.69740 SI01 O1      3
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.038100   -0.074000    1.250600     1XA   0 -0.20000 -0.20000 SI01 H3      4
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.012800   -0.044000   -0.004700     1XA   0 -0.20000 -0.20000 SI01 H4      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.107200    2.691900   -0.853700     1XA   0  0.00000  0.00000 SI01 H1      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.142500    2.681900    0.913300     1XA   0  0.00000  0.00000 SI01 H5      7
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.405500    2.686300    0.060500     1XA   0  0.00000  0.00000 SI01 H6      8
  42     3 1     0 0     0 0     0 0     0 0     0 0   -0.328400   -0.137700   -2.136900     1XA   0  0.40000  0.40000 SI01 H2      9
   22    [SO07A,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1    15 1     0 0     0 0     0 0   -0.002400    0.085000    0.024700     1XA   0 -0.15000 -0.15000 SO07 C1      1
   2     1 2     3 1    16 1     0 0     0 0     0 0    0.017100   -0.049700    1.411800     1XA   0 -0.15000 -0.15000 SO07 C2      2
   2     2 1     4 2    17 1     0 0     0 0     0 0    1.236000   -0.109000    2.089700     1XA   0 -0.15000 -0.15000 SO07 C3      3
   2     3 2     5 1     7 1     0 0     0 0     0 0    2.444200   -0.028600    1.382400     1XA   0  0.08620  0.08620 SO07 C4      4
   2     4 1     6 2    18 1     0 0     0 0     0 0    2.417200    0.096100   -0.014000     1XA   0 -0.15000 -0.15000 SO07 C5      5
   2     1 1     5 2    19 1     0 0     0 0     0 0    1.194300    0.153700   -0.687900     1XA   0 -0.15000 -0.15000 SO07 C6      6
   2     4 1     8 1    14 2     0 0     0 0     0 0    3.714900   -0.074100    2.158200     1XA   0  0.72010  0.72010 SO07 C7      7
  25     7 1     9 1    13 1     0 0     0 0     0 0    4.827600    0.497300    1.529600     1XA   0 -0.79430 -0.79430 SO07 N1      8
  49     8 1    10 2    11 2    12 1     0 0     0 0    6.381100    0.429600    2.102200     1XA   0  1.33280  1.33280 SO07 S1      9
  15     9 2     0 0     0 0     0 0     0 0     0 0    7.137800    1.272500    1.198300     1XA   0 -0.65000 -0.65000 SO07 O1     10
  15     9 2     0 0     0 0     0 0     0 0     0 0    6.749700   -0.951800    2.306700     1XA   0 -0.65000 -0.65000 SO07 O2     11
   3     9 1    20 1    21 1    22 1     0 0     0 0    6.289200    1.271800    3.670600     1XA   0  0.10520  0.10520 SO07 C13    12
  43     8 1     0 0     0 0     0 0     0 0     0 0    4.736500    1.096600    0.716200     1XA   0  0.42000  0.42000 SO07 H1     13
  15     7 2     0 0     0 0     0 0     0 0     0 0    3.751800   -0.534500    3.287800     1XA   0 -0.57000 -0.57000 SO07 O3     14
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.952600    0.126100   -0.503200     1XA   0  0.15000  0.15000 SO07 H2     15
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.916600   -0.112700    1.965900     1XA   0  0.15000  0.15000 SO07 H3     16
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.238500   -0.218200    3.173100     1XA   0  0.15000  0.15000 SO07 H4     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.330500    0.114000   -0.602000     1XA   0  0.15000  0.15000 SO07 H5     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.173500    0.241100   -1.772100     1XA   0  0.15000  0.15000 SO07 H6     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.715800    0.672400    4.377600     1XA   0  0.00000  0.00000 SO07 H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    7.309700    1.394000    4.041100     1XA   0  0.00000  0.00000 SO07 H8     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.833700    2.252200    3.519600     1XA   0  0.00000  0.00000 SO07 H9     22
    7    [SO12A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     4 2     3 1     2 1     0 0     0 0    0.003400    0.000000    0.002700     1XA   0  1.66740  1.66740 SULF S1      1
  16     1 1     6 1     0 0     0 0     0 0     0 0    0.010000    0.007400    1.606900     1XA   0 -0.68370 -0.68370 SULF O2      2
  16     1 1     7 1     0 0     0 0     0 0     0 0    1.576200   -0.007300   -0.312700     1XA   0 -0.68370 -0.68370 SULF O3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.507400   -1.271100   -0.443500     1XA   0 -0.65000 -0.65000 SULF O4      4
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.536200    1.271100   -0.408200     1XA   0 -0.65000 -0.65000 SULF O5      5
  42     2 1     0 0     0 0     0 0     0 0     0 0    0.078700    0.942400    1.891200     1XA   0  0.50000  0.50000 SULF H6      6
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.868600   -0.942300   -0.302300     1XA   0  0.50000  0.50000 SULF H7      7
   12    [SO15A,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     9 1     8 1     7 1     2 1     0 0     0 0   -2.785100   -0.657300    0.733500     1XA   0  0.10520  0.10520 SO14 C2      1
  49     1 1     5 1     4 2     3 2     0 0     0 0   -1.540900   -0.618600    2.006800     1XA   0  0.73490  0.73490 SO14 S1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.492300   -1.490200    1.484000     1XA   0 -0.65000 -0.65000 SO14 O2      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -2.244900   -1.116900    3.185200     1XA   0 -0.65000 -0.65000 SO14 O1      4
 201     2 1     6 1     0 0     0 0     0 0     0 0   -1.213600    0.941100    2.001800     1XA   0 -0.49010 -0.49010 SO14 N1      5
   3     5 1    12 1    11 1    10 1     0 0     0 0   -0.191000    1.292500    2.978200     1XA   0 -0.05000 -0.05000 SO14 C1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.120300   -1.690700    0.615000     1XA   0  0.00000  0.00000 SO14 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.628800   -0.031100    1.032700     1XA   0  0.00000  0.00000 SO14 H3      8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.353500   -0.302700   -0.205300     1XA   0  0.00000  0.00000 SO14 H4      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.767000    0.793700    2.789100     1XA   0  0.00000  0.00000 SO14 H1     10
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.012700    2.369200    2.951800     1XA   0  0.00000  0.00000 SO14 H5     11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.488500    1.061100    4.007800     1XA   0  0.00000  0.00000 SO14 H6     12
   11    [SO16A,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     8 1     7 1     6 1     2 1     0 0     0 0   -2.554300    1.198700   -0.067300     1XA   0  0.06100  0.06100 SO16 C1      1
   2     1 1     5 1     3 2     0 0     0 0     0 0   -1.619400    0.028300   -0.158000     1XA   0  0.19700  0.19700 SO16 C2      2
  49     2 2     4 2     0 0     0 0     0 0     0 0   -0.008700    0.236400   -0.389500     1XA   0  0.18100  0.18100 SO16 S1      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    0.415900    1.659900   -0.496800     1XA   0 -0.50000 -0.50000 SO16 O1      4
   3     2 1    11 1    10 1     9 1     0 0     0 0   -2.174900   -1.360000   -0.033600     1XA   0  0.06100  0.06100 SO16 C5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.061800    1.173800    0.901600     1XA   0  0.00000  0.00000 SO16 H1      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -2.045800    2.159800   -0.170700     1XA   0  0.00000  0.00000 SO16 H2      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -3.306800    1.114400   -0.856900     1XA   0  0.00000  0.00000 SO16 H3      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.915100   -1.521000   -0.822900     1XA   0  0.00000  0.00000 SO16 H4      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.399800   -2.126900   -0.115700     1XA   0  0.00000  0.00000 SO16 H5     10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -2.669900   -1.461500    0.936600     1XA   0  0.00000  0.00000 SO16 H6     11
    7    [SO18A,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.313600    0.819000   -0.015700     1XA   0  0.00000  0.00000 SO16 H2      1
   3     1 1     7 1     3 1     5 1     0 0     0 0   -1.582700    0.028300   -0.204200     1XA   0  0.08770  0.08770 SO16 C2      2
  49     2 1     4 2     6 2     0 0     0 0     0 0   -0.079700    0.400900    0.781300     1XA   0  0.21230  0.21230 SO16 S1      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    0.325700    1.727400    0.183600     1XA   0 -0.60000 -0.60000 SO16 O1      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -2.004200   -0.928200    0.115400     1XA   0  0.00000  0.00000 SO16 H1      5
  49     3 2     0 0     0 0     0 0     0 0     0 0    1.063700   -1.191000    0.212100     1XA   0 -0.70000 -0.70000 SO16 S2      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -1.342200    0.006000   -1.270400     1XA   0  0.00000  0.00000 SO16 H7      7
    4    [BRMW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     2 1     0 0     0 0     0 0     0 0   -2.484000    1.053700    4.487200     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.290800    1.788500    3.866900     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -1.661800    0.556800    4.289600     1XA   0  0.43000  0.43000 NAPW H4      3
  58     0 0     0 0     0 0     0 0     0 0     0 0    0.069000    1.651900    2.431000     1XA   0 -1.00000 -1.00000 NAPW BR1     4
   10    [CA2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     3 1     0 0     0 0     0 0     0 0   -1.950400   -0.688300    4.127500     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.530600   -1.055100    3.407200     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.561600   -0.944900    4.869400     1XA   0  0.43000  0.43000 NAPW H4      3
  16     5 1     6 1     0 0     0 0     0 0     0 0    0.488700    2.154900    5.505100     1XA   0 -0.86000 -0.86000 NAPW O3      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.286400    2.428200    6.033300     1XA   0  0.43000  0.43000 NAPW H6      5
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.077000    2.917500    5.802600     1XA   0  0.43000  0.43000 NAPW H5      6
  16     8 1     9 1     0 0     0 0     0 0     0 0    1.735100   -0.326900    2.638400     1XA   0 -0.86000 -0.86000 NAPW O4      7
  42     7 1     0 0     0 0     0 0     0 0     0 0    2.399000    0.164500    2.083600     1XA   0  0.43000  0.43000 NAPW H8      8
  42     7 1     0 0     0 0     0 0     0 0     0 0    2.030700   -1.230800    2.345900     1XA   0  0.43000  0.43000 NAPW H7      9
  70     0 0     0 0     0 0     0 0     0 0     0 0    0.091100    0.379900    4.090300     1XA   0  2.00000  2.00000 NAPW CA1    10
    4    [CLMW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     3 1     0 0     0 0     0 0     0 0   -2.476100    1.047900    4.486000     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.412500    1.837700    3.912100     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -1.617000    0.669100    4.185200     1XA   0  0.43000  0.43000 NAPW H4      3
  57     0 0     0 0     0 0     0 0     0 0     0 0   -0.042800    1.625100    2.521100     1XA   0 -1.00000 -1.00000 NAPW CL1     4
    4    [CU1PW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     2 1     0 0     0 0     0 0     0 0   -1.986100   -0.708800    4.128100     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.542600   -1.055600    3.395100     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.567200   -0.957800    4.881500     1XA   0  0.43000  0.43000 NAPW H4      3
 209     0 0     0 0     0 0     0 0     0 0     0 0   -0.008600    0.327000    4.092700     1XA   0  1.00000  1.00000 NAPW CU1     4
   10    [CU2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     3 1     0 0     0 0     0 0     0 0   -1.693600   -0.555400    4.122900     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.290100   -0.913200    3.403900     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.307200   -0.831200    4.863300     1XA   0  0.43000  0.43000 NAPW H4      3
  16     5 1     6 1     0 0     0 0     0 0     0 0    0.438300    1.931100    5.329000     1XA   0 -0.86000 -0.86000 NAPW O3      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.230100    2.205000    5.875600     1XA   0  0.43000  0.43000 NAPW H6      5
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.118300    2.709200    5.621400     1XA   0  0.43000  0.43000 NAPW H5      6
  16     8 1     9 1     0 0     0 0     0 0     0 0    1.529600   -0.238200    2.821900     1XA   0 -0.86000 -0.86000 NAPW O4      7
  42     7 1     0 0     0 0     0 0     0 0     0 0    2.190300    0.248300    2.249400     1XA   0  0.43000  0.43000 NAPW H8      8
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.843900   -1.143200    2.533700     1XA   0  0.43000  0.43000 NAPW H7      9
 210     0 0     0 0     0 0     0 0     0 0     0 0    0.091400    0.379200    4.091200     1XA   0  2.00000  2.00000 NAPW CU1    10
   10    [FE2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     2 1     0 0     0 0     0 0     0 0   -1.730800   -0.575000    4.123500     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.324700   -0.934100    3.404300     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.344000   -0.847900    4.864100     1XA   0  0.43000  0.43000 NAPW H4      3
  16     6 1     5 1     0 0     0 0     0 0     0 0    0.445500    1.963500    5.354800     1XA   0 -0.86000 -0.86000 NAPW O3      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.238100    2.237300    5.898700     1XA   0  0.43000  0.43000 NAPW H6      5
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.112500    2.739200    5.647900     1XA   0  0.43000  0.43000 NAPW H5      6
  16     9 1     8 1     0 0     0 0     0 0     0 0    1.559700   -0.251100    2.795400     1XA   0 -0.86000 -0.86000 NAPW O4      7
  42     7 1     0 0     0 0     0 0     0 0     0 0    2.220800    0.236200    2.225700     1XA   0  0.43000  0.43000 NAPW H8      8
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.871200   -1.155900    2.506600     1XA   0  0.43000  0.43000 NAPW H7      9
 211     0 0     0 0     0 0     0 0     0 0     0 0    0.091500    0.379100    4.091200     1XA   0  2.00000  2.00000 NAPW FE1    10
   10    [FE3PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     2 1     0 0     0 0     0 0     0 0   -1.626800   -0.520700    4.121700     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.264500   -0.897700    3.416900     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.280200   -0.819600    4.849300     1XA   0  0.43000  0.43000 NAPW H4      3
  16     6 1     5 1     0 0     0 0     0 0     0 0    0.425300    1.872800    5.283000     1XA   0 -0.86000 -0.86000 NAPW O3      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.211900    2.186000    5.856300     1XA   0  0.43000  0.43000 NAPW H6      5
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.110600    2.682100    5.604900     1XA   0  0.43000  0.43000 NAPW H5      6
  16     9 1     8 1     0 0     0 0     0 0     0 0    1.475900   -0.215100    2.869400     1XA   0 -0.86000 -0.86000 NAPW O4      7
  42     7 1     0 0     0 0     0 0     0 0     0 0    2.165100    0.244600    2.270000     1XA   0  0.43000  0.43000 NAPW H8      8
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.826900   -1.121100    2.550700     1XA   0  0.43000  0.43000 NAPW H7      9
 212     0 0     0 0     0 0     0 0     0 0     0 0    0.091400    0.379000    4.091400     1XA   0  3.00000  3.00000 NAPW FE1    10
    4    [FMW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     3 1     0 0     0 0     0 0     0 0   -2.456700    1.051200    4.471100     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.301700    1.801000    3.866200     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -1.591600    0.623100    4.199500     1XA   0  0.43000  0.43000 NAPW H4      3
  56     0 0     0 0     0 0     0 0     0 0     0 0   -0.182800    0.878600    3.116100     1XA   0 -1.00000 -1.00000 NAPW F1      4
    7    [H3OPW1,7,7,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     3 1     0 0     0 0     0 0     0 0   -1.822200   -0.684800    4.232600     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.184000   -0.891900    3.338200     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.543100   -1.088300    4.770000     1XA   0  0.43000  0.43000 NAPW H4      3
  21     7 1     6 1     5 1     0 0     0 0     0 0    0.298600    0.510700    4.757900     1XA   0 -0.70190 -0.70190 NAPW O1      4
  44     4 1     0 0     0 0     0 0     0 0     0 0   -0.545800    0.034300    4.456100     1XA   0  0.56730  0.56730 NAPW H1      5
  44     4 1     0 0     0 0     0 0     0 0     0 0    0.021000    1.291100    5.295400     1XA   0  0.56730  0.56730 NAPW H2      6
  44     4 1     0 0     0 0     0 0     0 0     0 0    0.819700   -0.128400    5.301000     1XA   0  0.56730  0.56730 NAPW H5      7
    4    [KPW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     2 1     0 0     0 0     0 0     0 0   -1.989600   -0.710600    4.128200     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.539100   -1.054000    3.392500     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.563800   -0.955900    4.884000     1XA   0  0.43000  0.43000 NAPW H4      3
  67     0 0     0 0     0 0     0 0     0 0     0 0    0.323300    0.500900    4.086800     1XA   0  1.00000  1.00000 NAPW K1      4
    4    [LIPW1,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     2 1     0 0     0 0     0 0     0 0   -1.906500   -0.666900    4.126700     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.473000   -1.018600    3.396900     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.497600   -0.921200    4.877100     1XA   0  0.43000  0.43000 NAPW H4      3
  65     0 0     0 0     0 0     0 0     0 0     0 0   -0.288000    0.180400    4.097800     1XA   0  1.00000  1.00000 NAPW LI1     4
   10    [MG2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     3 1     0 0     0 0     0 0     0 0   -1.593900   -0.503400    4.121200     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.197600   -0.857700    3.402800     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.208700   -0.787200    4.861100     1XA   0  0.43000  0.43000 NAPW H4      3
  16     5 1     6 1     0 0     0 0     0 0     0 0    0.418900    1.844300    5.260100     1XA   0 -0.86000 -0.86000 NAPW O3      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.208400    2.118900    5.814400     1XA   0  0.43000  0.43000 NAPW H6      5
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.133900    2.629200    5.550700     1XA   0  0.43000  0.43000 NAPW H5      6
  16     8 1     9 1     0 0     0 0     0 0     0 0    1.449400   -0.203700    2.892800     1XA   0 -0.86000 -0.86000 NAPW O4      7
  42     7 1     0 0     0 0     0 0     0 0     0 0    2.109000    0.280600    2.312700     1XA   0  0.43000  0.43000 NAPW H8      8
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.771600   -1.109300    2.606300     1XA   0  0.43000  0.43000 NAPW H7      9
 208     0 0     0 0     0 0     0 0     0 0     0 0    0.091500    0.379100    4.091300     1XA   0  2.00000  2.00000 NAPW MG1    10
    4    [NAPW,4,4,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     2 1     0 0     0 0     0 0     0 0   -1.911100   -0.669300    4.126800     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.468100   -1.016200    3.393900     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.492700   -0.918400    4.880000     1XA   0  0.43000  0.43000 NAPW H4      3
  66     0 0     0 0     0 0     0 0     0 0     0 0    0.048700    0.356700    4.091700     1XA   0  1.00000  1.00000 NAPW NA1     4
    5    [OHMW1,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     3 1     2 1     0 0     0 0     0 0     0 0   -1.666300    0.757200    2.521100     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -0.961800    1.237800    3.055600     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -0.993800    0.464300    1.877600     1XA   0  0.43000  0.43000 NAPW H4      3
  18     5 1     0 0     0 0     0 0     0 0     0 0    0.761200    1.597100    3.110100     1XA   0 -1.11300 -1.11300 NAPW O1      4
  45     4 1     0 0     0 0     0 0     0 0     0 0    1.624700    1.951300    3.404800     1XA   0  0.11300  0.11300 NAPW H1      5
   10    [ZN2PW3,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     3 1     0 0     0 0     0 0     0 0   -1.716300   -0.567500    4.123300     1XA   0 -0.86000 -0.86000 NAPW O2      1
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.311200   -0.926100    3.404100     1XA   0  0.43000  0.43000 NAPW H3      2
  42     1 1     0 0     0 0     0 0     0 0     0 0   -2.329700   -0.841500    4.863800     1XA   0  0.43000  0.43000 NAPW H4      3
  16     5 1     6 1     0 0     0 0     0 0     0 0    0.442700    1.950800    5.344900     1XA   0 -0.86000 -0.86000 NAPW O3      4
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.235000    2.224700    5.889900     1XA   0  0.43000  0.43000 NAPW H6      5
  42     4 1     0 0     0 0     0 0     0 0     0 0   -0.114800    2.727400    5.637800     1XA   0  0.43000  0.43000 NAPW H5      6
  16     8 1     9 1     0 0     0 0     0 0     0 0    1.548100   -0.246100    2.805800     1XA   0 -0.86000 -0.86000 NAPW O4      7
  42     7 1     0 0     0 0     0 0     0 0     0 0    2.209000    0.240900    2.235100     1XA   0  0.43000  0.43000 NAPW H8      8
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.860700   -1.150900    2.517300     1XA   0  0.43000  0.43000 NAPW H7      9
 207     0 0     0 0     0 0     0 0     0 0     0 0    0.091500    0.379100    4.091300     1XA   0  2.00000  2.00000 NAPW ZN1    10

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