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   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