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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   -1.623410    1.696530    8.843110     1XA   0  0.33100  0.33100 AGLY C1      1
   2     1 1     9 1    10 2     0 0     0 0     0 0   -1.543800    0.170997    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    1.764020    6.809410     1XA   0  0.36000  0.36000 AGLY H1      3
  43     8 1     0 0     0 0     0 0     0 0     0 0   -0.127118    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   -2.670680    1.998710    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    2.109180    9.675560     1XA   0  0.00000  0.00000 AGLY H6      6
  42     9 1     0 0     0 0     0 0     0 0     0 0   -2.365490    0.328872   10.673200     1XA   0  0.50000  0.50000 AGLY H7      7
  26     1 1     3 1     4 1     0 0     0 0     0 0   -1.081780    2.218210    7.578390     1XA   0 -0.99000 -0.99000 AGLY N1      8
  16     2 1     7 1     0 0     0 0     0 0     0 0   -2.034380   -0.343708   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   -0.532622    8.004810     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    6.032920    4.150470    3.052100     1XA   0 -0.65000 -0.65000 CHGB O1      1
  15     7 2     0 0     0 0     0 0     0 0     0 0    6.066310    6.345410    3.343420     1XA   0 -0.57000 -0.57000 CHGB O2      2
  16     8 1    13 1     0 0     0 0     0 0     0 0    3.362790    6.580910    2.485780     1XA   0 -0.68000 -0.68000 CHGB O3      3
  16     9 1    14 1     0 0     0 0     0 0     0 0    3.091690    4.769010    4.831030     1XA   0 -0.68000 -0.68000 CHGB O4      4
  15    10 2     0 0     0 0     0 0     0 0     0 0    1.477870    4.596710    1.756070     1XA   0 -0.90000 -0.90000 CHGB O5      5
  18    10 1     0 0     0 0     0 0     0 0     0 0    0.923206    3.651370    3.769620     1XA   0 -0.90000 -0.90000 CHGB O6      6
   2     1 1     2 2     8 1     0 0     0 0     0 0    5.411370    5.355710    3.046670     1XA   0  0.65900  0.65900 CHGB C1      7
   3     3 1     7 1     9 1    11 1     0 0     0 0    3.963710    5.282730    2.565920     1XA   0  0.34100  0.34100 CHGB C2      8
   3     4 1     8 1    10 1    12 1     0 0     0 0    3.157420    4.330130    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    4.162590    2.917600     1XA   0  0.90600  0.90600 CHGB C4     10
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.014080    4.906030    1.536190     1XA   0  0.00000  0.00000 CHGB H1     11
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.614630    3.333950    3.462000     1XA   0  0.00000  0.00000 CHGB H2     12
  42     3 1     0 0     0 0     0 0     0 0     0 0    2.471550    6.396650    2.113000     1XA   0  0.40000  0.40000 CHGB H3     13
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.196190    4.458120    5.104680     1XA   0  0.40000  0.40000 CHGB H4     14
  42     1 1     0 0     0 0     0 0     0 0     0 0    6.914400    4.382490    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   -8.191940   -2.599580   15.520800     1XA   0 -0.17900 -0.17900 AMPT N1      1
   2     1 1     4 2     3 1     0 0     0 0     0 0   -7.347330   -2.948070   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   -2.031430   17.449699     1XA   0 -0.90000 -0.90000 AMPT N2      3
  25     2 2     5 1     0 0     0 0     0 0     0 0   -6.803010   -4.163530   16.553301     1XA   0 -0.62000 -0.62000 AMPT N3      4
   2     4 1     7 2     6 1     0 0     0 0     0 0   -7.151010   -5.041370   15.593200     1XA   0  0.41000  0.41000 AMPT C4      5
  25     5 1    19 1    18 1     0 0     0 0     0 0   -6.486080   -6.264890   15.629800     1XA   0 -0.90000 -0.90000 AMPT N4      6
   2     5 2    14 1     8 1     0 0     0 0     0 0   -8.037280   -4.745960   14.549600     1XA   0  0.31000  0.31000 AMPT C41     7
  25     7 1     9 2     0 0     0 0     0 0     0 0   -8.398840   -5.636370   13.589000     1XA   0 -0.62000 -0.62000 AMPT N5      8
   2     8 2    11 1    10 1     0 0     0 0     0 0   -9.272340   -5.228740   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   -6.235140   11.582800     1XA   0  0.14350  0.14350 AMPT C61    10
   2     9 1    13 2    12 1     0 0     0 0     0 0   -9.791360   -3.934730   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   -9.441690   -3.037180   13.605300     1XA   0 -0.62000 -0.62000 AMPT N8     13
   2     1 2     7 1    13 1     0 0     0 0     0 0   -8.562990   -3.445780   14.557200     1XA   0  0.67100  0.67100 AMPT C81    14
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.612520   -1.681820   15.517000     1XA   0  0.45700  0.45700 AMPT H1     15
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.878750   -1.065270   17.187901     1XA   0  0.40000  0.40000 AMPT H21    16
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.292370   -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   -5.952780   -6.403620   16.482401     1XA   0  0.40000  0.40000 AMPT H41    18
  43     6 1     0 0     0 0     0 0     0 0     0 0   -7.059360   -7.061190   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   -6.430270   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   -9.352580   -5.875160   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   -2.419740   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   -4.067720   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   -3.513290   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   -9.423620   -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   -7.870460   -3.861950   16.124701     1XA   0  0.16400  0.16400 ARGI C2      2
   3     2 1    11 1    10 1     4 1     0 0     0 0   -7.358650   -3.440970   14.736100     1XA   0  0.00000  0.00000 ARGI C3      3
   3     3 1    13 1    12 1     5 1     0 0     0 0   -7.572880   -4.415670   13.557900     1XA   0  0.00000  0.00000 ARGI C4      4
   3     4 1    23 1    15 1    14 1     0 0     0 0   -8.885960   -4.225140   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   -4.162290   13.598800     1XA   0  1.20000  1.20000 ARGI C6      6
  43    21 1     0 0     0 0     0 0     0 0     0 0   -7.964660   -5.879430   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   -7.455430   -5.263810   17.540701     1XA   0  0.36000  0.36000 ARGI H4      9
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.773560   -2.459540   14.474000     1XA   0  0.00000  0.00000 ARGI H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.274230   -3.288570   14.830400     1XA   0  0.00000  0.00000 ARGI H7     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.761090   -4.234820   12.841200     1XA   0  0.00000  0.00000 ARGI H9     12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.471630   -5.456980   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   -3.165540   12.547700     1XA   0  0.00000  0.00000 ARGI H12    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.845360   -4.798030   11.857100     1XA   0  0.00000  0.00000 ARGI H13    15
  44    23 1     0 0     0 0     0 0     0 0     0 0   -9.856580   -5.305320   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   -3.049110   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   -2.860380   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   -4.898920   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   -4.005510   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   -5.179970   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   -3.308720   12.664400     1XA   0 -0.96667 -0.96667 ARGI N2     22
  31     5 1     6 2    16 1     0 0     0 0     0 0  -10.032400   -4.711160   13.546000     1XA   0 -0.84427 -0.84427 ARGI N3     23
  25     6 1    19 1    20 1     0 0     0 0     0 0  -12.065800   -4.493260   14.597800     1XA   0 -0.96667 -0.96667 ARGI N4     24
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.939180   -5.080390   16.032000     1XA   0 -0.90000 -0.90000 ARGI O1     25
  18     1 1     0 0     0 0     0 0     0 0     0 0  -10.047400   -2.820780   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   -5.593070   13.307600     1XA   0 -0.90000 -0.90000 CHGB O1      1
  18     3 1     0 0     0 0     0 0     0 0     0 0   -9.354090   -5.593070   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   -5.013350   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   -3.454050   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   -2.874330   13.307600     1XA   0 -0.90000 -0.90000 CHGB O1F     5
  18     4 1     0 0     0 0     0 0     0 0     0 0   -9.354090   -2.874330   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   -8.100740   15.055100     1XA   0 -0.11100 -0.11100 BBSP BR1     1
  49    10 1     8 1     0 0     0 0     0 0     0 0   -9.236220   -1.611520   11.704100     1XA   0 -0.35800 -0.35800 BBSP S1      2
  49    11 1     7 1     6 2     5 2     0 0     0 0   -7.342110   -3.506070   16.155701     1XA   0  1.44700  1.44700 BBSP S2      3
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.129550   -4.150880   12.437900     1XA   0 -0.57000 -0.57000 BBSP O1      4
  15     3 2     0 0     0 0     0 0     0 0     0 0   -7.895770   -2.561870   17.099501     1XA   0 -0.65000 -0.65000 BBSP O2      5
  15     3 2     0 0     0 0     0 0     0 0     0 0   -6.066340   -4.150980   16.365900     1XA   0 -0.65000 -0.65000 BBSP O3      6
  25     3 1    17 1     9 1     0 0     0 0     0 0   -7.230390   -2.717120   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   -2.983410   12.705000     1XA   0  0.65800  0.65800 BBSP C1      8
   3     7 1     8 1    18 1    10 1     0 0     0 0   -8.396150   -2.151050   13.908700     1XA   0  0.36000  0.36000 BBSP C2      9
   3     2 1     9 1    20 1    19 1     0 0     0 0   -8.075120   -0.977142   12.946400     1XA   0  0.21700  0.21700 BBSP C3     10
   2     3 1    16 1    12 2     0 0     0 0     0 0   -8.553720   -4.762720   15.844200     1XA   0 -0.00900 -0.00900 BBSP C4     11
   2    11 2    21 1    13 1     0 0     0 0     0 0   -8.167520   -5.943470   15.201800     1XA   0 -0.15000 -0.15000 BBSP C5     12
   2    12 1    22 1    14 2     0 0     0 0     0 0   -9.117680   -6.938340   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   -5.580320   16.036600     1XA   0 -0.15000 -0.15000 BBSP C8     15
   2    11 1    15 2    24 1     0 0     0 0     0 0   -9.871780   -4.581470   16.276600     1XA   0 -0.15000 -0.15000 BBSP C9     16
  43     7 1     0 0     0 0     0 0     0 0     0 0   -6.425060   -3.046390   14.140700     1XA   0  0.42000  0.42000 BBSP H1     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.200740   -1.890440   14.612000     1XA   0  0.00000  0.00000 BBSP H2     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.036500   -0.949276   12.597400     1XA   0  0.00000  0.00000 BBSP H31    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.322970    0.010634   13.347500     1XA   0  0.00000  0.00000 BBSP H32    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.139140   -6.095820   14.882100     1XA   0  0.15000  0.15000 BBSP H5     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.822150   -7.852130   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   -5.441020   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   -3.676020   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   -8.562580   -3.401790   13.699200     1XA   0 -0.03100 -0.03100 CHGB C1      1
   2     1 1     8 2    14 1     0 0     0 0     0 0   -8.286990   -4.816810   13.934300     1XA   0 -0.03100 -0.03100 CHGB C2      2
   2     1 2     4 1     6 1     0 0     0 0     0 0   -8.400630   -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   -7.842010   -2.893770   11.418400     1XA   0  0.49210  0.49210 CHGB C4      4
  24     4 3     0 0     0 0     0 0     0 0     0 0   -7.441010   -3.248670   10.390700     1XA   0 -0.55710 -0.55710 CHGB N5      5
   1     3 1     7 3     0 0     0 0     0 0     0 0   -8.941930   -1.198960   12.707800     1XA   0  0.49210  0.49210 CHGB C6      6
  24     6 3     0 0     0 0     0 0     0 0     0 0   -9.447590   -0.156833   12.743000     1XA   0 -0.55710 -0.55710 CHGB N7      7
   2     2 2     9 1    11 1     0 0     0 0     0 0   -7.306080   -5.697290   13.613700     1XA   0  0.16100  0.16100 CHGB C8      8
   1     8 1    10 3     0 0     0 0     0 0     0 0   -6.148310   -5.324820   12.863200     1XA   0  0.49210  0.49210 CHGB C9      9
  24     9 3     0 0     0 0     0 0     0 0     0 0   -5.196650   -4.969930   12.305300     1XA   0 -0.55710 -0.55710 CHGB N10    10
   1     8 1    12 3     0 0     0 0     0 0     0 0   -7.248230   -7.019630   14.152600     1XA   0  0.49210  0.49210 CHGB C11    11
  24    11 3     0 0     0 0     0 0     0 0     0 0   -7.203230   -8.061760   14.657500     1XA   0 -0.55710 -0.55710 CHGB N12    12
   2     1 1    14 1    15 2     0 0     0 0     0 0   -9.205330   -3.401790   15.010800     1XA   0 -0.03100 -0.03100 CHGB C1B    13
   2     2 1    13 1    16 2     0 0     0 0     0 0   -9.480910   -4.816810   14.775700     1XA   0 -0.03100 -0.03100 CHGB C2B    14
   2    13 2    17 1    18 1     0 0     0 0     0 0   -9.367270   -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   -5.697290   15.096300     1XA   0  0.16100  0.16100 CHGB C8B    16
   1    15 1    21 3     0 0     0 0     0 0     0 0   -9.925890   -2.893770   17.291599     1XA   0  0.49210  0.49210 CHGB C4B    17
   1    15 1    22 3     0 0     0 0     0 0     0 0   -8.825970   -1.198960   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   -5.324820   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   -7.019630   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   -3.248670   18.319300     1XA   0 -0.55710 -0.55710 CHGB N5B    21
  24    18 3     0 0     0 0     0 0     0 0     0 0   -8.320310   -0.156833   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   -4.969930   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   -8.061760   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   -9.460050   -4.542510   14.521300     1XA   0 -0.39400 -0.39400 BEWC N1      1
   2     1 1     3 2    24 1     0 0     0 0     0 0   -8.147290   -4.446650   14.082800     1XA   0  0.12340  0.12340 BEWC C2      2
   2     2 2     4 1     9 1     0 0     0 0     0 0   -7.961840   -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   -9.245520   -5.672190   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   -5.403720   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   -4.268820   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   -4.044960   12.886900     1XA   0 -0.24540 -0.24540 BEWC C8      8
  49     3 1    10 1    16 2     0 0     0 0     0 0   -6.438740   -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   -5.554350   -6.343150   13.055800     1XA   0 -0.09400 -0.09400 BEWC C10    10
   2    10 2    12 1    41 1     0 0     0 0     0 0   -5.914690   -7.633010   13.050600     1XA   0 -0.04100 -0.04100 BEWC C11    11
  25    11 1    13 1    42 1     0 0     0 0     0 0   -5.287950   -8.577840   13.827600     1XA   0 -0.53900 -0.53900 BEWC N12    12
   2    12 1    14 2    15 1     0 0     0 0     0 0   -5.698830   -9.898140   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   -4.836530  -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   -6.778580   -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   -2.742070   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   -5.048040   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   -7.178210   11.061800     1XA   0  0.65900  0.65900 BEWC C20    20
  15    20 2     0 0     0 0     0 0     0 0     0 0  -14.026400   -7.060040   10.527800     1XA   0 -0.57000 -0.57000 BEWC O21    21
   3    20 1    51 1    52 1    53 1     0 0     0 0  -12.049600   -8.381080   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   -2.323090   14.695300     1XA   0 -0.57000 -0.57000 BEWC O23    23
   2     2 1    25 2    26 1     0 0     0 0     0 0   -7.126620   -3.690370   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   -3.541240   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   -3.232650   16.018499     1XA   0 -0.43000 -0.43000 BEWC O26    26
   3    26 1    28 1    54 1    55 1     0 0     0 0   -6.810220   -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   -6.819270   -0.989577   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   -0.347840   16.007401     1XA   0 -0.15000 -0.15000 BEWC C29    29
   2    29 1    31 2    59 1     0 0     0 0     0 0   -5.630790    0.979542   15.570600     1XA   0 -0.15000 -0.15000 BEWC C30    30
   2    30 2    32 1    34 1     0 0     0 0     0 0   -6.845650    1.671380   15.484300     1XA   0  0.13300  0.13300 BEWC C31    31
   2    31 1    33 2    56 1     0 0     0 0     0 0   -8.047490    1.044080   15.831200     1XA   0 -0.15000 -0.15000 BEWC C32    32
   2    28 1    32 2    57 1     0 0     0 0     0 0   -8.028330   -0.282299   16.268499     1XA   0 -0.15000 -0.15000 BEWC C33    33
  31    31 1    35 1    36 2     0 0     0 0     0 0   -6.857870    3.065140   15.024200     1XA   0  0.90700  0.90700 BEWC N34    34
  18    34 1     0 0     0 0     0 0     0 0     0 0   -5.774620    3.576450   14.704500     1XA   0 -0.52000 -0.52000 BEWC O35    35
  15    34 2     0 0     0 0     0 0     0 0     0 0   -7.948730    3.652380   14.985800     1XA   0 -0.52000 -0.52000 BEWC O36    36
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.568060   -5.188510   11.482600     1XA   0  0.00000  0.00000 BEWC H1     37
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.141870   -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  -10.557000   -6.319370   14.062900     1XA   0  0.00000  0.00000 BEWC H3     39
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.742220   -5.990040   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   -7.997080   12.426100     1XA   0  0.15000  0.15000 BEWC H5     41
  43    12 1     0 0     0 0     0 0     0 0     0 0   -4.492790   -8.295180   14.388500     1XA   0  0.37000  0.37000 BEWC H6     42
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.837670  -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   -5.312060  -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   -4.728110  -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   -2.921730   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   -2.027170   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   -2.269950   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   -5.295660   12.467200     1XA   0  0.00000  0.00000 BEWC H13    49
  41    18 1     0 0     0 0     0 0     0 0     0 0  -13.275600   -4.600280   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   -8.813650   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  -11.105700   -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   -7.195190   -2.461490   17.855700     1XA   0  0.00000  0.00000 BEWC H18    54
  41    27 1     0 0     0 0     0 0     0 0     0 0   -5.796970   -2.843240   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    1.562860   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   -0.771733   16.521900     1XA   0  0.15000  0.15000 BEWC H21    57
  41    29 1     0 0     0 0     0 0     0 0     0 0   -4.675840   -0.882794   16.059000     1XA   0  0.15000  0.15000 BEWC H22    58
  41    30 1     0 0     0 0     0 0     0 0     0 0   -4.689730    1.453170   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   -4.916770   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   -6.133950   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   -5.134070   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   -3.097990   16.896601     1XA   0 -0.90000 -0.90000 BEWK N2      5
  25    28 1    17 1    13 2     0 0     0 0     0 0   -8.325390   -4.283450   10.792400     1XA   0 -0.17900 -0.17900 BEWK N3      6
   2     1 1    12 2     8 1     0 0     0 0     0 0  -11.651500   -4.368710   13.704100     1XA   0 -0.00900 -0.00900 BEWK C1      7
   2     7 1    18 1     9 2     0 0     0 0     0 0  -12.313200   -5.313220   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   -4.884360   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   -3.525590   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   -2.590540   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   -3.005760   13.963800     1XA   0 -0.15000 -0.15000 BEWK C6     12
   2     4 1     6 2    14 1     0 0     0 0     0 0   -8.164680   -4.932830   11.971000     1XA   0  0.10900  0.10900 BEWK C7     13
   2    13 1    24 1    15 2     0 0     0 0     0 0   -6.863770   -5.384670   12.262600     1XA   0 -0.15000 -0.15000 BEWK C8     14
   2    14 2    27 1    16 1     0 0     0 0     0 0   -5.819830   -5.180470   11.359900     1XA   0 -0.15000 -0.15000 BEWK C9     15
   2    15 1    26 1    17 2     0 0     0 0     0 0   -6.065880   -4.520010   10.163600     1XA   0 -0.15000 -0.15000 BEWK C10    16
   2     6 1    16 2    25 1     0 0     0 0     0 0   -7.351590   -4.073910    9.903080     1XA   0  0.21100  0.21100 BEWK C11    17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.242800   -6.371850   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   -5.623850   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   -2.269170   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   -3.788490   17.625401     1XA   0  0.40000  0.40000 BEWK H5     22
  43     5 1     0 0     0 0     0 0     0 0     0 0  -13.829300   -2.181210   17.268900     1XA   0  0.40000  0.40000 BEWK H6     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.668990   -5.908250   13.198000     1XA   0  0.15000  0.15000 BEWK H7     24
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.634110   -3.546670    9.000720     1XA   0  0.15000  0.15000 BEWK H8     25
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.267010   -4.355180    9.447420     1XA   0  0.15000  0.15000 BEWK H9     26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.821430   -5.542270   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   -3.929730   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   -2.995550   14.254300     1XA   0 -0.82900 -0.82900 BIHK O1      1
  16    11 1    10 1     0 0     0 0     0 0     0 0   -9.802790   -7.213710   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   -6.005770   15.207800     1XA   0 -0.68000 -0.68000 BIHK O3      3
  31    14 1     8 1     6 2     0 0     0 0     0 0   -7.253880   -3.486880   14.674700     1XA   0 -0.17900 -0.17900 BIHK N1      4
   2     1 1    12 2     6 1     0 0     0 0     0 0   -9.629210   -3.546140   14.335300     1XA   0 -0.17100 -0.17100 BIHK C1      5
   2     4 2     5 1     7 1     0 0     0 0     0 0   -8.427130   -2.834310   14.535000     1XA   0  0.21750  0.21750 BIHK C2      6
   3     6 1    17 1    16 1    15 1     0 0     0 0   -8.395690   -1.334890   14.627400     1XA   0  0.14350  0.14350 BIHK C3      7
   2     4 1    18 1     9 2     0 0     0 0     0 0   -7.138980   -4.821660   14.642400     1XA   0  0.21100  0.21100 BIHK C4      8
   2     8 2    12 1    10 1     0 0     0 0     0 0   -8.260020   -5.573250   14.429300     1XA   0 -0.14350 -0.14350 BIHK C5      9
   3     2 1     9 1    20 1    19 1     0 0     0 0   -8.459980   -7.036340   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   -5.974130   14.068100     1XA   0  0.70350  0.70350 BIHK C7     11
   2     5 2     9 1    11 1     0 0     0 0     0 0   -9.471030   -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   -6.422170   -2.926370   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   -0.970516   14.751600     1XA   0  0.00000  0.00000 BIHK H131   15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.976960   -0.992544   15.489400     1XA   0  0.00000  0.00000 BIHK H132   16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.797090   -0.885464   13.713600     1XA   0  0.00000  0.00000 BIHK H133   17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.151350   -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   -8.380960   -7.466860   15.414000     1XA   0  0.00000  0.00000 BIHK H161   19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.775130   -7.542790   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   -5.818160   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   -8.372580   -4.872890   14.302800     1XA   0 -0.46910 -0.46910 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -7.453990   -5.467320   15.164800     1XA   0  0.69000  0.69000 UNCH C1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -6.276910   -5.126640   15.256000     1XA   0 -0.57000 -0.57000 UNCH O1      3
  25     2 1     5 1    15 1     0 0     0 0     0 0   -7.941140   -6.483150   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   -6.929730   15.989400     1XA   0  0.61560  0.61560 UNCH C2      5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -9.598520   -7.822790   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   -6.246630   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   -6.641850   15.048500     1XA   0 -0.14950 -0.14950 UNCH F1      8
   2     1 1     7 2    16 1     0 0     0 0     0 0   -9.698880   -5.270180   14.276900     1XA   0 -0.04100 -0.04100 UNCH C4      9
   3     1 1    11 1    14 1    17 1     0 0     0 0   -7.875950   -3.783870   13.461900     1XA   0  0.58010  0.58010 UNCH C5     10
   3    10 1    12 1    18 1    19 1     0 0     0 0   -7.751390   -2.461120   14.215200     1XA   0  0.00000  0.00000 UNCH C6     11
   3    11 1    13 1    20 1    21 1     0 0     0 0   -9.017440   -1.735710   13.833000     1XA   0  0.00000  0.00000 UNCH C7     12
   3    12 1    14 1    22 1    23 1     0 0     0 0   -9.210620   -2.189840   12.405400     1XA   0  0.28000  0.28000 UNCH C8     13
  16    10 1    13 1     0 0     0 0     0 0     0 0   -8.766930   -3.551580   12.354200     1XA   0 -0.56000 -0.56000 UNCH O3     14
  43     4 1     0 0     0 0     0 0     0 0     0 0   -7.287660   -6.920570   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   -4.766170   13.591400     1XA   0  0.15000  0.15000 UNCH H4     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.902890   -4.082520   13.054200     1XA   0  0.00000  0.00000 UNCH H5     17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.624960   -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   -1.903080   13.828400     1XA   0  0.00000  0.00000 UNCH H62    19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.848670   -2.084640   14.456400     1XA   0  0.00000  0.00000 UNCH H71    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.946190   -0.649347   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   -2.129320   12.080700     1XA   0  0.00000  0.00000 UNCH H81    22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.592750   -1.606510   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   -8.542550   -3.104270   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   -4.398130   13.846800     1XA   0  0.13300  0.13300 UNCH C2      2
   2     2 1     4 2    17 1     0 0     0 0     0 0   -8.766280   -5.532860   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   -5.351840   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   -9.672240   -2.943530   14.978600     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     1 1     8 1     9 2     0 0     0 0     0 0   -7.861670   -1.879480   13.704000     1XA   0  0.63380  0.63380 UNCH C7      7
  16     7 1    16 1     0 0     0 0     0 0     0 0   -6.529270   -2.011920   13.765700     1XA   0 -0.65000 -0.65000 UNCH O1      8
  15     7 2     0 0     0 0     0 0     0 0     0 0   -8.407220   -0.837026   13.403300     1XA   0 -0.57000 -0.57000 UNCH O2      9
  31     2 1    11 1    12 2     0 0     0 0     0 0   -7.022010   -4.610390   12.917900     1XA   0  0.90700  0.90700 UNCH N1     10
  18    10 1     0 0     0 0     0 0     0 0     0 0   -6.093810   -5.332910   13.301900     1XA   0 -0.52000 -0.52000 UNCH O3     11
  15    10 2     0 0     0 0     0 0     0 0     0 0   -7.133610   -4.104420   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   -6.523380   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   -7.640910   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   -6.319470   16.507000     1XA   0 -0.52000 -0.52000 UNCH O6     15
  42     8 1     0 0     0 0     0 0     0 0     0 0   -6.171770   -1.151430   13.454100     1XA   0  0.50000  0.50000 UNCH H1     16
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.413080   -6.530110   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   -3.910030   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   -1.943930   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   -8.947810   -4.869280   16.040300     1XA   0 -0.17900 -0.17900 BIPY N1      1
   2     1 1     8 1     3 2     0 0     0 0     0 0   -8.562710   -4.665120   14.756500     1XA   0  0.36100  0.36100 BIPY C1      2
   2     2 2    14 1     4 1     0 0     0 0     0 0   -7.240780   -4.963990   14.397100     1XA   0 -0.15000 -0.15000 BIPY C2      3
   2     3 1    15 1     5 2     0 0     0 0     0 0   -6.362320   -5.465630   15.354600     1XA   0 -0.15000 -0.15000 BIPY C3      4
   2     4 2    16 1     6 1     0 0     0 0     0 0   -6.802160   -5.662910   16.657301     1XA   0 -0.15000 -0.15000 BIPY C4      5
   2     1 2     5 1    17 1     0 0     0 0     0 0   -8.113420   -5.351530   16.982300     1XA   0  0.21100  0.21100 BIPY C5      6
  25    18 1    12 2     8 1     0 0     0 0     0 0   -9.615930   -4.673530   12.592300     1XA   0 -0.17900 -0.17900 BIPY N2      7
   2     2 1     7 1     9 2     0 0     0 0     0 0   -9.573190   -4.134110   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  -11.410300   -3.269460   11.942000     1XA   0 -0.15000 -0.15000 BIPY C9     11
   2     7 2    11 1    22 1     0 0     0 0     0 0  -10.496600   -4.271790   11.654800     1XA   0  0.21100  0.21100 BIPY C10    12
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.904850   -4.668570   16.342100     1XA   0  0.45700  0.45700 BIPY H1     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.859430   -4.784780   13.392500     1XA   0  0.15000  0.15000 BIPY H2     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.326880   -5.692810   15.092400     1XA   0  0.15000  0.15000 BIPY H3     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.121420   -6.050250   17.415501     1XA   0  0.15000  0.15000 BIPY H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.516810   -5.479550   17.983700     1XA   0  0.15000  0.15000 BIPY H5     17
  43     7 1     0 0     0 0     0 0     0 0     0 0   -8.975020   -5.423650   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   -2.612670   15.122700     1XA   0  0.15000  0.15000 BIPY H7     19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.105300   -1.883410   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   11.186800     1XA   0  0.15000  0.15000 BIPY H9     21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.451200   -4.765810   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   -5.596280   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   -6.279710   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   -5.525360   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   -4.134670   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   -3.463940   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   -9.635360   -3.667190   13.686000     1XA   0 -0.56530 -0.56530 BITN N1      7
   2     7 2    10 1     9 1     0 0     0 0     0 0   -9.028980   -4.647780   14.322200     1XA   0  0.30210  0.30210 BITN C7      8
  49     1 1     8 1     0 0     0 0     0 0     0 0   -9.463610   -6.234520   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   -4.441610   15.327000     1XA   0  0.64560  0.64560 BITN N2     10
   2    10 1    16 1    12 2     0 0     0 0     0 0   -7.574950   -3.247130   15.838800     1XA   0 -0.33160 -0.33160 BITN C8     11
   2    11 2    21 1    13 1     0 0     0 0     0 0   -6.651770   -3.586480   16.804600     1XA   0 -0.15000 -0.15000 BITN C9     12
   2    12 1    15 1    14 2     0 0     0 0     0 0   -6.634580   -4.992840   16.826000     1XA   0  0.10780  0.10780 BITN C10    13
  25    10 1    13 2     0 0     0 0     0 0     0 0   -7.485270   -5.512730   15.938000     1XA   0 -0.70680 -0.70680 BITN N3     14
   3    13 1    24 1    23 1    22 1     0 0     0 0   -5.816970   -5.884510   17.682899     1XA   0  0.18100  0.18100 BITN C11    15
   3    11 1    27 1    26 1    25 1     0 0     0 0   -8.015310   -1.907680   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   -7.365010   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   -6.034690   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   -3.562560   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   -2.379140   11.918800     1XA   0  0.15000  0.15000 BITN H4     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.069670   -2.906420   17.411400     1XA   0  0.15000  0.15000 BITN H5     21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.176350   -6.525670   17.068800     1XA   0  0.00000  0.00000 BITN H6     22
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.460330   -6.522680   18.297100     1XA   0  0.00000  0.00000 BITN H7     23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.173670   -5.306360   18.353901     1XA   0  0.00000  0.00000 BITN H8     24
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.087430   -1.767190   15.544500     1XA   0  0.00000  0.00000 BITN H9     25
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.489840   -1.117770   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   -9.795030   -3.313240   13.726100     1XA   0  0.10000  0.10000 BIYB C23     1
   2     1 2    12 1     3 1     0 0     0 0     0 0   -9.667290   -4.504610   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   -4.659750   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   -3.637470   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   -2.448160   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   -2.285570   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   16.808399     1XA   0 -0.15000 -0.15000 BIYB C29     7
   2     7 2    19 1     9 1     0 0     0 0     0 0   -6.825470   -4.484070   17.503901     1XA   0 -0.15000 -0.15000 BIYB C30     8
   2     8 1    20 1    10 2     0 0     0 0     0 0   -6.551210   -5.746610   16.990000     1XA   0 -0.15000 -0.15000 BIYB C31     9
   2    13 1     9 2    23 1     0 0     0 0     0 0   -7.119190   -6.139470   15.778100     1XA   0 -0.15000 -0.15000 BIYB C32    10
  25    14 1     1 1    21 1     0 0     0 0     0 0   -9.079790   -3.083040   14.914800     1XA   0 -0.60000 -0.60000 BIYB N1     11
  49    13 1     2 1     0 0     0 0     0 0     0 0   -8.639350   -5.863490   13.524500     1XA   0 -0.20300 -0.20300 BIYB S1     12
   2    12 1    10 1    14 2     0 0     0 0     0 0   -7.971430   -5.276070   15.072300     1XA   0  0.10150  0.10150 BIYB C21    13
   2    13 2    11 1     7 1     0 0     0 0     0 0   -8.269210   -4.007350   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   -5.581450   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   -3.769360   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   -1.644090   11.635800     1XA   0  0.15000  0.15000 BIYB H27    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.862960   -2.631360   17.220301     1XA   0  0.15000  0.15000 BIYB H29    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.377150   -4.168540   18.442499     1XA   0  0.15000  0.15000 BIYB H30    19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.891170   -6.423850   17.525801     1XA   0  0.15000  0.15000 BIYB H31    20
  43    11 1     0 0     0 0     0 0     0 0     0 0   -9.396560   -2.295970   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   -1.343130   13.746800     1XA   0  0.15000  0.15000 BIYB H1     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.888950   -7.126490   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   -8.595960   -3.417520    9.795430     1XA   0  0.23000  0.23000 BODK C10     1
  49     1 1     3 1     0 0     0 0     0 0     0 0   -9.685020   -2.038960   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   -2.781680   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   -1.748640   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   -3.210410   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   -4.355790   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   -3.289970   14.705500     1XA   0  0.00000  0.00000 BODK C17     8
  41     1 1     0 0     0 0     0 0     0 0     0 0   -8.065060   -3.767480   10.684400     1XA   0  0.00000  0.00000 BODK H8      9
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.162370   -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    9.061810     1XA   0  0.00000  0.00000 BODK H10    11
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.752700   -2.429410   15.173700     1XA   0  0.00000  0.00000 BODK H13    12
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.763900   -4.192420   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   -3.323210   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   -3.165330   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   -5.105280   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   -5.262030   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   -5.083630   15.973500     1XA   0  0.46210  0.46210 BODK C27    18
  49    18 1    20 1     0 0     0 0     0 0     0 0   -3.433340   -4.355330   14.469500     1XA   0 -0.08000 -0.08000 BODK S28    19
   2    36 2    19 1    37 1     0 0     0 0     0 0   -5.105420   -4.244220   14.113100     1XA   0 -0.11000 -0.11000 BODK C29    20
  25    18 1    34 1    33 1     0 0     0 0     0 0   -2.850430   -5.460780   16.832500     1XA   0 -0.88400 -0.88400 BODK N30    21
  25    29 1    28 1    23 1     0 0     0 0     0 0   -8.923530   -5.387980   13.401100     1XA   0 -0.80000 -0.80000 BODK N18    22
   2    22 1    25 1    24 2     0 0     0 0     0 0   -8.128230   -4.413630   13.947900     1XA   0  0.63000  0.63000 BODK C19    23
  15    23 2     0 0     0 0     0 0     0 0     0 0   -8.034280   -3.283930   13.494500     1XA   0 -0.57000 -0.57000 BODK O20    24
   2    23 1    36 1    26 2     0 0     0 0     0 0   -7.320780   -4.846230   15.172300     1XA   0  0.53600  0.53600 BODK C21    25
  25    25 2    27 1     0 0     0 0     0 0     0 0   -7.890570   -5.310970   16.251301     1XA   0 -0.51300 -0.51300 BODK N22    26
  16    26 1    35 1     0 0     0 0     0 0     0 0   -9.291030   -5.308730   16.165800     1XA   0 -0.21700 -0.21700 BODK O23    27
  43    22 1     0 0     0 0     0 0     0 0     0 0   -9.205250   -6.138110   14.022100     1XA   0  0.37000  0.37000 BODK H16    28
  43    22 1     0 0     0 0     0 0     0 0     0 0   -9.657760   -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   -9.477650   -6.681580   17.709700     1XA   0  0.00000  0.00000 BODK H18    30
  41    35 1     0 0     0 0     0 0     0 0     0 0   -9.501630   -4.953970   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   -5.673420   17.375900     1XA   0  0.00000  0.00000 BODK H20    32
  43    21 1     0 0     0 0     0 0     0 0     0 0   -3.150860   -6.123010   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   -5.656870   16.449400     1XA   0  0.40000  0.40000 BODK H25    34
   3    27 1    32 1    31 1    30 1     0 0     0 0   -9.813770   -5.676190   17.438200     1XA   0  0.28000  0.28000 BODK C24    35
   2    25 1    20 2    17 1     0 0     0 0     0 0   -5.857920   -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   -5.440630   -3.797780   13.187000     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   -4.648760   -2.165030   16.938101     1XA   0 -0.11100 -0.11100 BRUR BR1     1
  16     9 1    17 1     0 0     0 0     0 0     0 0   -9.050450   -1.770310   12.824800     1XA   0 -0.53250 -0.53250 BRUR O1      2
  25    11 2    12 1     0 0     0 0     0 0     0 0   -9.766720   -4.247780   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   -6.129120   14.555100     1XA   0 -0.62000 -0.62000 BRUR N2      4
   2     6 2    10 1    18 1     0 0     0 0     0 0   -6.896790   -3.152330   15.488400     1XA   0 -0.15000 -0.15000 BRUR C1      5
   2     1 1     5 2     7 1     0 0     0 0     0 0   -6.034830   -2.067690   15.655400     1XA   0  0.11100  0.11100 BRUR C2      6
   2     6 1     8 2    19 1     0 0     0 0     0 0   -6.183080   -0.912461   14.887000     1XA   0 -0.15000 -0.15000 BRUR C3      7
   2     7 2     9 1    20 1     0 0     0 0     0 0   -7.205420   -0.837544   13.940000     1XA   0 -0.15000 -0.15000 BRUR C4      8
   2     2 1     8 1    10 2     0 0     0 0     0 0   -8.070280   -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   -7.919780   -3.075850   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   -4.243860   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   -5.389610   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   -5.686620   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   -6.802190   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   -7.580050   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   -7.204920   14.471500     1XA   0  0.16000  0.16000 BRUR C12    16
  42     2 1     0 0     0 0     0 0     0 0     0 0   -9.583710   -2.596830   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   -4.045950   16.093599     1XA   0  0.15000  0.15000 BRUR H2     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.512010   -0.067225   15.017000     1XA   0  0.15000  0.15000 BRUR H3     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.330240    0.058634   13.337800     1XA   0  0.15000  0.15000 BRUR H4     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.613120   -5.104010   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   -5.055280   11.372400     1XA   0  0.15000  0.15000 BRUR H6     22
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.561500   -7.056220   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   -8.454080   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   -7.777460   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   -3.106490   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   -2.232140   14.443100     1XA   0 -0.67730 -0.67730 UNCH S1      2
   3     1 1     4 1     5 1     6 1     0 0     0 0   -7.638810   -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   -8.016570   -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   -0.879829   13.038000     1XA   0  0.00000  0.00000 UNCH C3      5
   3     3 1    14 1    15 1    16 1     0 0     0 0   -6.154330   -2.738490   13.354300     1XA   0  0.00000  0.00000 UNCH C4      6
   3     1 1    17 1    18 1    19 1     0 0     0 0   -7.860930   -2.786860   15.946300     1XA   0  0.00000  0.00000 UNCH C5      7
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.090030   -2.879470   11.531400     1XA   0  0.00000  0.00000 UNCH H1      8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.750960   -4.033210   11.640300     1XA   0  0.00000  0.00000 UNCH H2      9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.484830   -2.452320   10.917200     1XA   0  0.00000  0.00000 UNCH H3     10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.027470   -0.453504   12.335000     1XA   0  0.00000  0.00000 UNCH H4     11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.570690   -0.430463   14.019200     1XA   0  0.00000  0.00000 UNCH H5     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.745110   -0.561967   12.704400     1XA   0  0.00000  0.00000 UNCH H6     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.522990   -2.342190   12.550000     1XA   0  0.00000  0.00000 UNCH H7     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.968540   -3.809730   13.405400     1XA   0  0.00000  0.00000 UNCH H8     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.800050   -2.293720   14.288900     1XA   0  0.00000  0.00000 UNCH H9     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.980210   -3.430310   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   -2.965460   16.834101     1XA   0  0.00000  0.00000 UNCH H11    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.532070   -1.744680   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   -5.360910   14.281800     1XA   0  0.67730  0.67730 UNCH P1A    20
  49    20 2     0 0     0 0     0 0     0 0     0 0   -7.218880   -6.235260   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   -9.907070   -5.680540   12.763700     1XA   0  0.00000  0.00000 UNCH C5A    23
   3    22 1    30 1    31 1    32 1     0 0     0 0   -9.751430   -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   -7.587570   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   -5.728910   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   -5.037090   12.702600     1XA   0  0.00000  0.00000 UNCH H10A   27
  41    23 1     0 0     0 0     0 0     0 0     0 0   -9.298990   -5.501940   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   -6.722720   12.723900     1XA   0  0.00000  0.00000 UNCH H12A   29
  41    24 1     0 0     0 0     0 0     0 0     0 0   -8.677970   -5.587930   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   -4.434190   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   -6.015080   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   -8.036940   14.690800     1XA   0  0.00000  0.00000 UNCH H5A    34
  41    25 1     0 0     0 0     0 0     0 0     0 0   -9.022890   -7.905430   16.005600     1XA   0  0.00000  0.00000 UNCH H6A    35
  41    26 1     0 0     0 0     0 0     0 0     0 0  -12.245000   -6.125210   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   -4.657670   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   -6.173690   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   -4.146390   15.375100     1XA   0  0.92530  0.92530 BUPS P1      1
  53     4 2     5 1    11 1    15 1     0 0     0 0   -8.525590   -5.741410   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   -4.101520   14.473800     1XA   0 -0.67730 -0.67730 BUPS S1      3
  49     2 2     0 0     0 0     0 0     0 0     0 0   -7.710110   -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   -8.824030   -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   -2.807740   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   -1.407890   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   -2.913970   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   -2.928780   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   -5.670280   16.322300     1XA   0  0.00000  0.00000 BUPS C15    10
   3     2 1    12 1    13 1    14 1     0 0     0 0   -7.503660   -5.323960   11.638200     1XA   0  0.00000  0.00000 BUPS C21    11
   3    11 1    28 1    29 1    30 1     0 0     0 0   -6.131070   -4.755070   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   -6.582340   10.781100     1XA   0  0.00000  0.00000 BUPS C23    13
   3    11 1    34 1    35 1    36 1     0 0     0 0   -8.213110   -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   -6.250250   12.482900     1XA   0  0.00000  0.00000 BUPS C25    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.617140   -1.260910   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   -0.617813   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   -1.260350   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   -2.139140   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   -3.882790   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   -2.795670   17.257401     1XA   0  0.00000  0.00000 BUPS H133   21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.188150   -2.858050   16.829800     1XA   0  0.00000  0.00000 BUPS H141   22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.983990   -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   -5.748730   17.122499     1XA   0  0.00000  0.00000 BUPS H151   25
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.310080   -5.720670   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   -6.542480   15.677900     1XA   0  0.00000  0.00000 BUPS H153   27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.573640   -5.469420   12.668100     1XA   0  0.00000  0.00000 BUPS H221   28
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.239550   -3.836440   12.638600     1XA   0  0.00000  0.00000 BUPS H222   29
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.516350   -4.519490   11.178400     1XA   0  0.00000  0.00000 BUPS H223   30
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.665570   -6.346220    9.891710     1XA   0  0.00000  0.00000 BUPS H231   31
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.722440   -7.352730   11.340500     1XA   0  0.00000  0.00000 BUPS H232   32
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.202520   -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   -8.412980   -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   -9.169120   -4.652750   10.382100     1XA   0  0.00000  0.00000 BUPS H242   35
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.601760   -4.014820    9.886840     1XA   0  0.00000  0.00000 BUPS H243   36
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.979050   -7.084890   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   -5.429750   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   -6.592160   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   -8.213280   -3.987930   17.774500     1XA   0 -0.56530 -0.56530 BUYT N1      1
   2     1 1     3 2    20 1     0 0     0 0     0 0   -7.668750   -5.254750   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   -5.771310   16.709400     1XA   0 -0.30160 -0.30160 BUYT C3      3
  25     3 1     5 1     8 1     0 0     0 0     0 0   -7.542710   -4.797430   15.823900     1XA   0  0.46320  0.46320 BUYT N4      4
  25     4 1     6 1    11 1     0 0     0 0     0 0   -7.393490   -4.565580   14.470400     1XA   0 -0.62910 -0.62910 BUYT N5      5
   2     5 1     7 2    22 1     0 0     0 0     0 0   -7.933230   -3.275770   14.332500     1XA   0 -0.05000 -0.05000 BUYT C6      6
   2     6 2     8 1     9 1     0 0     0 0     0 0   -8.328080   -2.746380   15.514000     1XA   0  0.11000  0.11000 BUYT C7      7
   2     1 2     4 1     7 1     0 0     0 0     0 0   -8.087940   -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   -9.398190   -0.429408   15.819700     1XA   0 -0.55710 -0.55710 BUYT N9     10
   3     5 1    12 1    19 1    23 1     0 0     0 0   -7.660280   -5.681290   13.573400     1XA   0  0.64910  0.64910 BUYT C1_    11
   3    11 1    13 1    14 1    24 1     0 0     0 0   -9.122770   -6.173930   13.587900     1XA   0  0.28000  0.28000 BUYT C2_    12
  16    12 1    25 1     0 0     0 0     0 0     0 0   -9.205070   -7.608570   13.438600     1XA   0 -0.68000 -0.68000 BUYT O2_    13
   3    12 1    15 1    16 1    26 1     0 0     0 0   -9.701520   -5.533920   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   -6.284780   11.818100     1XA   0 -0.68000 -0.68000 BUYT O3_    15
   3    14 1    17 1    19 1    28 1     0 0     0 0   -8.501570   -5.525720   11.401500     1XA   0  0.28000  0.28000 BUYT C4_    16
   3    16 1    18 1    29 1    30 1     0 0     0 0   -8.589170   -4.458030   10.310300     1XA   0  0.28000  0.28000 BUYT C5_    17
  16    17 1    31 1     0 0     0 0     0 0     0 0   -8.785350   -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   -7.337820   -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   -7.610920   -5.721720   18.895399     1XA   0  0.15000  0.15000 BUYT H2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.742220   -6.694820   16.443001     1XA   0  0.15000  0.15000 BUYT H3     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.004490   -2.837430   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   -6.506740   13.827000     1XA   0  0.00000  0.00000 BUYT H1_    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.691450   -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   -8.953670   -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   -4.520330   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   -7.215160   12.070300     1XA   0  0.40000  0.40000 BUYT H31    27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.381210   -6.503140   10.917300     1XA   0  0.00000  0.00000 BUYT H4_    28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.423140   -4.667090    9.633080     1XA   0  0.00000  0.00000 BUYT H51_   29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.656730   -4.430010    9.737330     1XA   0  0.00000  0.00000 BUYT H52_   30
  42    18 1     0 0     0 0     0 0     0 0     0 0   -8.793800   -2.531890   10.128000     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   -9.520720   -4.001160   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   -4.548680   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   -4.066660   11.490000     1XA   0 -0.18100 -0.18100 BUYT C3      3
  25     3 1     8 1     5 1     0 0     0 0     0 0   -9.480290   -3.192130   11.423300     1XA   0  0.60060  0.60060 BUYT N4      4
  25     4 1     6 2     0 0     0 0     0 0     0 0   -8.910240   -2.385120   10.512700     1XA   0 -0.70680 -0.70680 BUYT N5      5
   2     5 2    22 1     7 1     0 0     0 0     0 0   -7.903070   -1.819420   11.200600     1XA   0  0.13880  0.13880 BUYT C6      6
   2     6 1     9 1     8 2     0 0     0 0     0 0   -7.819960   -2.259290   12.545300     1XA   0  0.01900  0.01900 BUYT C7      7
   2     1 1     4 1     7 2     0 0     0 0     0 0   -8.851670   -3.145050   12.652800     1XA   0 -0.06760 -0.06760 BUYT C8      8
   1     7 1    10 3     0 0     0 0     0 0     0 0   -6.876960   -1.881670   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   -1.591530   14.344000     1XA   0 -0.55710 -0.55710 BUYT N9     10
   3     1 1    23 1    19 1    12 1     0 0     0 0   -9.282190   -4.078480   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   -2.951280   15.678200     1XA   0  0.28000  0.28000 BUYT C2_    12
  16    12 1    25 1     0 0     0 0     0 0     0 0   -9.269910   -1.731280   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   -3.588310   17.042801     1XA   0  0.28000  0.28000 BUYT C3_    14
  16    14 1    27 1     0 0     0 0     0 0     0 0   -8.935860   -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  -10.482500   -5.039590   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   -5.302030   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   -6.676970   16.118900     1XA   0 -0.68000 -0.68000 BUYT O5_    18
  16    11 1    16 1     0 0     0 0     0 0     0 0   -9.786230   -5.323930   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   -5.246650   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   -4.252820   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   -1.107540   10.690100     1XA   0  0.15000  0.15000 BUYT H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.203470   -4.059030   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   -8.570450   -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   -3.100510   17.652100     1XA   0  0.00000  0.00000 BUYT H3_    26
  42    15 1     0 0     0 0     0 0     0 0     0 0   -9.042020   -3.909960   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   -5.738880   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   -4.714160   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   -6.911060   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   -9.618730   -5.303930   18.995899     1XA   0 -0.57000 -0.57000 UNCH O1      1
   2     1 2     3 1    21 1     0 0     0 0     0 0   -8.442780   -5.359940   18.666901     1XA   0  0.57000  0.57000 UNCH C1      2
  25     2 1     4 1    25 1     0 0     0 0     0 0   -7.957080   -5.031640   17.433001     1XA   0 -0.73010 -0.73010 UNCH N1      3
   3     3 1     5 1     7 1    26 1     0 0     0 0   -8.827010   -4.677030   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   -5.687330   14.986100     1XA   0 -0.57000 -0.57000 UNCH O2      6
   3     4 1     8 1    19 1    29 1     0 0     0 0   -8.916820   -3.158250   16.115101     1XA   0  0.00000  0.00000 UNCH C4      7
   3     7 1     9 1    30 1    33 1     0 0     0 0   -9.649580   -2.459680   17.258699     1XA   0  0.23000  0.23000 UNCH C5      8
  49     8 1    10 1     0 0     0 0     0 0     0 0   -9.790310   -0.661897   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   -0.654463   15.736000     1XA   0  0.23000  0.23000 UNCH C6     10
  25     5 1    12 1    28 1     0 0     0 0     0 0   -9.126020   -5.467160   14.007200     1XA   0 -0.73010 -0.73010 UNCH N2     11
   3    11 1    13 1    16 1    27 1     0 0     0 0   -8.657370   -5.845080   12.667300     1XA   0  0.36110  0.36110 UNCH C7     12
   3    12 1    14 1    15 1    20 1     0 0     0 0   -9.741780   -6.638470   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   -7.906630   12.676000     1XA   0  0.00000  0.00000 UNCH C9     14
   3    13 1    32 1    37 1    38 1     0 0     0 0   -9.281980   -7.033730   10.501000     1XA   0  0.00000  0.00000 UNCH C10    15
   2    12 1    17 1    18 2     0 0     0 0     0 0   -8.338750   -4.524420   11.960600     1XA   0  0.65900  0.65900 UNCH C11    16
  16    16 1    22 1     0 0     0 0     0 0     0 0   -7.303420   -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   -8.943740   -3.471090   12.108300     1XA   0 -0.57000 -0.57000 UNCH O4     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.431120   -2.956810   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   -6.015310   11.804800     1XA   0  0.00000  0.00000 UNCH H2     20
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.644380   -5.680330   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   -3.698210   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   -8.477450   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   -7.664840   13.653200     1XA   0  0.00000  0.00000 UNCH H6     24
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.983030   -5.223820   17.213600     1XA   0  0.37000  0.37000 UNCH H7     25
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.823880   -5.100730   16.491400     1XA   0  0.00000  0.00000 UNCH H8     26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.734470   -6.428630   12.762800     1XA   0  0.00000  0.00000 UNCH H9     27
  43    11 1     0 0     0 0     0 0     0 0     0 0   -9.964810   -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   -7.904710   -2.743610   16.013399     1XA   0  0.00000  0.00000 UNCH H11    29
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.094350   -2.580870   18.193600     1XA   0  0.00000  0.00000 UNCH H12    30
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.784500   -1.117450   14.803900     1XA   0  0.00000  0.00000 UNCH H13    31
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.121510   -6.153020    9.871760     1XA   0  0.00000  0.00000 UNCH H14    32
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.648700   -2.880730   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   -8.557390   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    0.380455   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   16.117300     1XA   0  0.00000  0.00000 UNCH H18    36
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.038700   -7.649940   10.003100     1XA   0  0.00000  0.00000 UNCH H19    37
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.348990   -7.606450   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   -6.492380   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   -4.849290   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   -4.706650   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   -7.126290   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   -7.247940   14.686400     1XA   0  0.28000  0.28000 BUYX C6      6
  25     3 2     8 1     0 0     0 0     0 0     0 0   -9.519430   -3.687830   13.534600     1XA   0 -0.66100 -0.66100 BUYX N7      7
   2     7 1     9 2    10 1     0 0     0 0     0 0   -9.330620   -2.669340   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   -1.801480   14.656500     1XA   0 -0.57000 -0.57000 BUYX O9      9
   2     8 1    11 2    15 1     0 0     0 0     0 0   -7.999990   -2.615870   15.112600     1XA   0  0.08620  0.08620 BUYX C10    10
   2    10 2    12 1    21 1     0 0     0 0     0 0   -7.779770   -1.648720   16.102800     1XA   0 -0.15000 -0.15000 BUYX C11    11
   2    11 1    13 2    22 1     0 0     0 0     0 0   -6.548790   -1.580670   16.758101     1XA   0 -0.15000 -0.15000 BUYX C12    12
   2    12 2    14 1    23 1     0 0     0 0     0 0   -5.532550   -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   -5.743090   -3.440370   15.441600     1XA   0 -0.15000 -0.15000 BUYX C14    14
   2    10 1    14 2    25 1     0 0     0 0     0 0   -6.973340   -3.511780   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   -5.582410   11.596100     1XA   0  0.36910  0.36910 BUYX C16    16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.665980   -7.545710   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   -7.714560   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   -8.292810   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   -6.914750   14.566200     1XA   0  0.00000  0.00000 BUYX H62    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.568050   -0.946513   16.367500     1XA   0  0.15000  0.15000 BUYX H11    21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.384550   -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   -4.574340   -2.422040   16.938400     1XA   0  0.15000  0.15000 BUYX H13    23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.948340   -4.135960   15.184000     1XA   0  0.15000  0.15000 BUYX H14    24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.118920   -4.265260   14.014400     1XA   0  0.15000  0.15000 BUYX H15    25
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.928350   -5.710210   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   -4.597560   11.188800     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   -7.084410   -3.391410   16.731100     1XA   0  1.08960  1.08960 CABW S1      1
   2    23 1    13 2     9 1     0 0     0 0     0 0   -9.945260   -3.187860   12.971700     1XA   0 -0.15000 -0.15000 CABW C10     2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -5.816540   -4.088180   16.616301     1XA   0 -0.65000 -0.65000 CABW O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.191050   -2.135210   17.449800     1XA   0 -0.65000 -0.65000 CABW O2      4
   3     1 1    15 1    14 1     6 1     0 0     0 0   -7.775340   -3.179240   15.095000     1XA   0  0.24340  0.24340 CABW C1      5
   2     5 1     9 1     7 2     0 0     0 0     0 0   -8.945920   -4.123440   15.069600     1XA   0 -0.16660 -0.16660 CABW C2      6
   2     6 2    16 1     8 1     0 0     0 0     0 0   -9.208850   -4.779480   16.213301     1XA   0 -0.28820 -0.28820 CABW C3      7
   3     1 1     7 1    18 1    17 1     0 0     0 0   -8.303760   -4.526370   17.376101     1XA   0  0.24340  0.24340 CABW C4      8
   2     2 1     6 1    10 2     0 0     0 0     0 0   -9.743690   -4.272540   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   -5.661670   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   -4.571750   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   -3.335340   11.794900     1XA   0 -0.15000 -0.15000 CABW C9     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.013720   -3.445710   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   -2.134320   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   -5.465470   16.333000     1XA   0  0.15000  0.15000 CABW H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.804220   -5.439820   17.705000     1XA   0  0.00000  0.00000 CABW H41    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.836760   -4.051190   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   -6.390340   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   -6.631190   12.045400     1XA   0  0.15000  0.15000 CABW H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.807100   -4.686110   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   -2.481440   11.139200     1XA   0  0.15000  0.15000 CABW H9     22
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.546490   -2.202920   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   -8.737320   -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   -7.978970   -4.925390   15.031100     1XA   0 -0.90000 -0.90000 CAFO O3      2
  18     1 1     0 0     0 0     0 0     0 0     0 0   -9.781780   -3.508890   15.030400     1XA   0 -0.90000 -0.90000 CAFO O4      3
  41     1 1     0 0     0 0     0 0     0 0     0 0   -8.424360   -3.637490   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   -6.252540   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   -3.707390   16.091700     1XA   0  1.67170  1.67170 CAFO S2      2
  16     1 1    10 1     0 0     0 0     0 0     0 0   -9.367840   -5.490580   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   -5.083680   15.492300     1XA   0 -0.36740 -0.36740 CAFO O2      4
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.152400   -6.956880   14.051500     1XA   0 -0.65000 -0.65000 CAFO O3      5
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.556700   -6.979430   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   -2.761860   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   -3.963110   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   -3.319430   14.964800     1XA   0 -0.63800 -0.63800 CAFO N1      9
   2     3 1     9 2    11 1     0 0     0 0     0 0   -9.342770   -4.195330   14.571700     1XA   0  0.51380  0.51380 CAFO C1     10
   2    10 1    12 2    16 1     0 0     0 0     0 0   -8.206990   -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   -2.562540   13.214400     1XA   0 -0.15000 -0.15000 CAFO C3     12
   2    12 1    14 2    18 1     0 0     0 0     0 0   -6.997410   -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   -6.088620   -3.207450   11.964100     1XA   0 -0.15000 -0.15000 CAFO C5     14
   2    14 1    16 2    20 1     0 0     0 0     0 0   -6.232520   -4.518830   12.413800     1XA   0 -0.15000 -0.15000 CAFO C6     15
   2    11 1    15 2    21 1     0 0     0 0     0 0   -7.287470   -4.857280   13.265200     1XA   0 -0.15000 -0.15000 CAFO C7     16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.750510   -1.781670   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   -1.206390   12.012800     1XA   0  0.15000  0.15000 CAFO H4     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.266180   -2.946820   11.301700     1XA   0  0.15000  0.15000 CAFO H5     19
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.520690   -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   -7.368460   -5.889220   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   -5.894970   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   -4.483650   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   -3.602570   14.149900     1XA   0  0.56900  0.56900 CALX C3      4
  15     4 2     0 0     0 0     0 0     0 0     0 0   -9.780510   -2.780170   13.279800     1XA   0 -0.57000 -0.57000 CALX O1      5
  25     4 1     7 1    22 1     0 0     0 0     0 0   -9.277830   -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   -7.995040   -3.104180   15.429200     1XA   0  0.36110  0.36110 CALX C4      7
   2     7 1     9 2    10 1     0 0     0 0     0 0   -6.887070   -4.133290   15.209000     1XA   0  0.56900  0.56900 CALX C5      8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -6.301890   -4.670420   16.145100     1XA   0 -0.57000 -0.57000 CALX O2      9
  25     8 1    11 1    25 1     0 0     0 0     0 0   -6.740070   -4.514910   13.883000     1XA   0 -0.73010 -0.73010 CALX N3     10
   3    10 1    12 1    26 1    27 1     0 0     0 0   -6.795880   -5.961490   13.620400     1XA   0  0.19410  0.19410 CALX C6     11
   2    11 1    13 2    14 1     0 0     0 0     0 0   -8.253420   -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   -8.854250   -6.572120   14.745000     1XA   0 -0.90000 -0.90000 CALX O3     13
  18    12 1     0 0     0 0     0 0     0 0     0 0   -8.894130   -6.417240   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   -6.317720   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  -10.385600   -5.982620   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   -4.902610   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   -4.963370   15.151500     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   -9.276120   -4.740770   15.662600     1XA   0  0.37000  0.37000 CALX H8     22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.938420   -2.733160   16.456400     1XA   0  0.00000  0.00000 CALX H9     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.888320   -2.267330   14.733800     1XA   0  0.00000  0.00000 CALX H10    24
  43    10 1     0 0     0 0     0 0     0 0     0 0   -7.294640   -3.981790   13.219900     1XA   0  0.37000  0.37000 CALX H11    25
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.218450   -6.505290   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   -6.131390   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   -7.594060   -3.586340   14.423900     1XA   0  0.90600  0.90600 CAMA C1      1
   3     1 1     9 1     8 1     3 1     0 0     0 0   -8.777680   -4.424170   14.832200     1XA   0 -0.21200 -0.21200 CAMA C2      2
   2     2 1     7 2     6 1     0 0     0 0     0 0   -9.933330   -4.187880   13.895000     1XA   0  0.90600  0.90600 CAMA C3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.175140   -2.769620   15.307800     1XA   0 -0.90000 -0.90000 CAMA O1      4
  18     1 1     0 0     0 0     0 0     0 0     0 0   -7.017290   -3.878990   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   -5.222120   13.283700     1XA   0 -0.90000 -0.90000 CAMA O3      6
  15     3 2     0 0     0 0     0 0     0 0     0 0  -10.488100   -3.048450   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   -4.181150   15.852900     1XA   0  0.00000  0.00000 CAMA H21     8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.481520   -5.479610   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    2.774690    9.194220    7.374030     1XA   0 -0.44700 -0.44700 CEFM S1      1
  49    29 1    30 1     0 0     0 0     0 0     0 0    6.192740   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    0.578207    7.015500    3.437990     1XA   0 -0.28600 -0.28600 CEFM S3      3
  15    23 2     0 0     0 0     0 0     0 0     0 0    6.713270    7.454100    6.753390     1XA   0 -0.57000 -0.57000 CEFM O1      4
  15    24 2     0 0     0 0     0 0     0 0     0 0    5.540590    5.659530    4.416450     1XA   0 -0.57000 -0.57000 CEFM O2      5
  16    24 1    36 1     0 0     0 0     0 0     0 0    5.194700    7.600540    3.356950     1XA   0 -0.65000 -0.65000 CEFM O3      6
  15    25 2     0 0     0 0     0 0     0 0     0 0    3.826580    8.764980   10.977700     1XA   0 -0.57000 -0.57000 CEFM O4      7
  16    11 1    27 1     0 0     0 0     0 0     0 0    4.853210   11.609000    8.886170     1XA   0 -0.21700 -0.21700 CEFM O5      8
  25    20 1    21 1    23 1     0 0     0 0     0 0    4.375570    7.193980    6.650140     1XA   0 -0.39400 -0.39400 CEFM N1      9
  25    22 1    25 1    39 1     0 0     0 0     0 0    5.319910    8.961840    9.241780     1XA   0 -0.65500 -0.65500 CEFM N2     10
  25     8 1    26 2     0 0     0 0     0 0     0 0    5.304060   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    6.169450   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    7.012510   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   -0.029655    4.356900    3.587620     1XA   0  0.31400  0.31400 CEFM N6     14
  25    14 1    16 2     0 0     0 0     0 0     0 0    0.544958    3.165470    3.827760     1XA   0 -0.41800 -0.41800 CEFM N7     15
  25    15 2    17 1     0 0     0 0     0 0     0 0    1.826780    3.435680    4.039530     1XA   0  0.00000  0.00000 CEFM N8     16
  25    16 1    32 2     0 0     0 0     0 0     0 0    2.070600    4.785360    3.940360     1XA   0 -0.33810 -0.33810 CEFM N9     17
   3     1 1    19 1    34 1    35 1     0 0     0 0    1.864430    8.466710    5.982250     1XA   0  0.36820  0.36820 CEFM C1     18
   2    18 1    20 2    31 1     0 0     0 0     0 0    2.769480    7.763120    4.989320     1XA   0 -0.27640 -0.27640 CEFM C2     19
   2     9 1    19 2    24 1     0 0     0 0     0 0    3.976170    7.255170    5.344290     1XA   0  0.12340  0.12340 CEFM C3     20
   3     1 1     9 1    22 1    37 1     0 0     0 0    3.591010    7.625460    7.791470     1XA   0  0.44200  0.44200 CEFM C4     21
   3    10 1    21 1    23 1    38 1     0 0     0 0    4.933360    7.688570    8.585710     1XA   0  0.27800  0.27800 CEFM C5     22
   2     4 2     9 1    22 1     0 0     0 0     0 0    5.594130    7.403640    7.206970     1XA   0  0.57700  0.57700 CEFM C6     23
   2     5 2     6 1    20 1     0 0     0 0     0 0    4.951830    6.722780    4.349060     1XA   0  0.70560  0.70560 CEFM C7     24
   2     7 2    10 1    26 1     0 0     0 0     0 0    4.691440    9.398540   10.388600     1XA   0  0.63000  0.63000 CEFM C8     25
   2    11 2    25 1    28 1     0 0     0 0     0 0    5.200820   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    4.858510   12.864900    8.215740     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    9.820920   13.269500     1XA   0 -0.11000 -0.11000 CEFM C12    29
   2     2 1    12 2    13 1     0 0     0 0     0 0    6.480940   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    2.243890    7.746080    3.565080     1XA   0  0.36820  0.36820 CEFM C14    31
   2     3 1    14 1    17 2     0 0     0 0     0 0    0.914002    5.338890    3.663800     1XA   0  0.24250  0.24250 CEFM C15    32
   3    14 1    48 1    49 1    50 1     0 0     0 0   -1.434830    4.449510    3.308890     1XA   0  0.25560  0.25560 CEFM C16    33
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.344820    9.299060    5.495970     1XA   0  0.00000  0.00000 CEFM H11    34
  41    18 1     0 0     0 0     0 0     0 0     0 0    1.108130    7.774870    6.367940     1XA   0  0.00000  0.00000 CEFM H12    35
  42     6 1     0 0     0 0     0 0     0 0     0 0    5.914980    7.159860    2.857480     1XA   0  0.50000  0.50000 CEFM H31    36
  41    21 1     0 0     0 0     0 0     0 0     0 0    2.909980    6.847980    8.156160     1XA   0  0.00000  0.00000 CEFM H41    37
  41    22 1     0 0     0 0     0 0     0 0     0 0    5.072740    6.846110    9.276320     1XA   0  0.00000  0.00000 CEFM H51    38
  43    10 1     0 0     0 0     0 0     0 0     0 0    5.877570    9.655580    8.746460     1XA   0  0.37000  0.37000 CEFM H21    39
  41    27 1     0 0     0 0     0 0     0 0     0 0    5.873390   13.272900    8.184290     1XA   0  0.00000  0.00000 CEFM H103   40
  41    29 1     0 0     0 0     0 0     0 0     0 0    5.213960    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    7.402340   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    7.575630   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    2.882010    7.205970    2.862650     1XA   0  0.00000  0.00000 CEFM H141   44
  41    31 1     0 0     0 0     0 0     0 0     0 0    2.181200    8.778210    3.202240     1XA   0  0.00000  0.00000 CEFM H142   45
  41    27 1     0 0     0 0     0 0     0 0     0 0    4.508170   12.710600    7.191860     1XA   0  0.00000  0.00000 CEFM H1     46
  41    27 1     0 0     0 0     0 0     0 0     0 0    4.184220   13.565000    8.718330     1XA   0  0.00000  0.00000 CEFM H2     47
  41    33 1     0 0     0 0     0 0     0 0     0 0   -1.906080    5.061110    4.082150     1XA   0  0.00000  0.00000 CEFM H4     48
  41    33 1     0 0     0 0     0 0     0 0     0 0   -1.568490    4.902140    2.323330     1XA   0  0.00000  0.00000 CEFM H5     49
  41    33 1     0 0     0 0     0 0     0 0     0 0   -1.876760    3.449480    3.313950     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   -2.806940   15.605600     1XA   0 -0.46000 -0.46000 UNCH S1      1
   3     1 1     3 1    11 1    18 1     0 0     0 0   -8.752870   -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   -7.399370   -2.308710   15.664600     1XA   0  0.28000  0.28000 UNCH C2      3
  16     3 1     5 1     0 0     0 0     0 0     0 0   -7.141220   -3.289310   14.643100     1XA   0 -0.56000 -0.56000 UNCH O1      4
   3     4 1     6 1    10 1    20 1     0 0     0 0   -8.059380   -4.397960   14.693300     1XA   0  0.28000  0.28000 UNCH C3      5
   3     5 1     7 1    14 1    21 1     0 0     0 0   -7.592060   -5.425380   13.654900     1XA   0  0.28000  0.28000 UNCH C4      6
   3     6 1     8 1    15 1    22 1     0 0     0 0   -8.559190   -6.610390   13.578400     1XA   0  0.28000  0.28000 UNCH C5      7
   3     7 1     9 1    16 1    23 1     0 0     0 0   -9.986260   -6.101480   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   -5.152990   14.369600     1XA   0 -0.56000 -0.56000 UNCH O2      9
   3     1 1     5 1     9 1    24 1     0 0     0 0   -9.510710   -4.000730   14.366600     1XA   0  0.51000  0.51000 UNCH C7     10
   1     2 1    12 3     0 0     0 0     0 0     0 0   -8.814250   -0.836136   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   -0.251885   13.207700     1XA   0 -0.55710 -0.55710 UNCH N1     12
   3     3 1    25 1    26 1    27 1     0 0     0 0   -6.217230   -1.339640   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   -5.919070   13.995600     1XA   0 -0.68000 -0.68000 UNCH O3     14
  16     7 1    31 1     0 0     0 0     0 0     0 0   -8.146280   -7.483820   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   -7.245690   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   -6.721080   13.210000     1XA   0 -0.68000 -0.68000 UNCH O5     17
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.892770   -0.881685   16.306000     1XA   0  0.00000  0.00000 UNCH H1     18
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.388320   -2.818850   16.638000     1XA   0  0.00000  0.00000 UNCH H2     19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.986320   -4.865140   15.685700     1XA   0  0.00000  0.00000 UNCH H3     20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.483670   -4.957080   12.668300     1XA   0  0.00000  0.00000 UNCH H4     21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.504490   -7.180190   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   -5.607370   12.371200     1XA   0  0.00000  0.00000 UNCH H6     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.577280   -3.510440   13.388200     1XA   0  0.00000  0.00000 UNCH H7     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.346630   -0.552253   16.412800     1XA   0  0.00000  0.00000 UNCH H8     25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.072460   -0.878173   14.681600     1XA   0  0.00000  0.00000 UNCH H9     26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.290150   -1.879690   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   -7.985070   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   -7.748390   14.366700     1XA   0  0.00000  0.00000 UNCH H12    29
  42    14 1     0 0     0 0     0 0     0 0     0 0   -5.729340   -5.124840   14.121800     1XA   0  0.40000  0.40000 UNCH H13    30
  42    15 1     0 0     0 0     0 0     0 0     0 0   -7.187820   -7.626310   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   -5.970690   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   -8.317770   -2.692070   13.571000     1XA   0  1.11700  1.11700 UNCH P1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.243770   -1.726760   13.095100     1XA   0 -0.70000 -0.70000 UNCH O1      2
   2     1 1     4 2     8 1     0 0     0 0     0 0   -9.776180   -2.602360   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   -1.354030   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   -1.231570   11.183400     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     5 2     7 1    23 1     0 0     0 0     0 0  -12.047000   -2.356530   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   -3.603120   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   -3.727120   12.195400     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     1 1    10 2    14 1     0 0     0 0     0 0   -7.711350   -4.390990   13.544700     1XA   0 -0.13900 -0.13900 UNCH C7      9
   2     9 2    11 1    26 1     0 0     0 0     0 0   -6.846980   -4.781030   12.509300     1XA   0 -0.15000 -0.15000 UNCH C8     10
   2    10 1    12 2    27 1     0 0     0 0     0 0   -6.363530   -6.087550   12.437900     1XA   0 -0.15000 -0.15000 UNCH C9     11
   2    11 2    13 1    28 1     0 0     0 0     0 0   -6.737070   -7.020660   13.402200     1XA   0 -0.15000 -0.15000 UNCH C10    12
   2    12 1    14 2    29 1     0 0     0 0     0 0   -7.591050   -6.647530   14.438300     1XA   0 -0.15000 -0.15000 UNCH C11    13
   2     9 1    13 2    30 1     0 0     0 0     0 0   -8.076030   -5.340050   14.510800     1XA   0 -0.15000 -0.15000 UNCH C12    14
   2     1 1    16 2    20 1     0 0     0 0     0 0   -8.826370   -2.305790   15.258200     1XA   0 -0.13900 -0.13900 UNCH C13    15
   2    15 2    17 1    31 1     0 0     0 0     0 0   -7.855690   -1.855640   16.167299     1XA   0 -0.15000 -0.15000 UNCH C14    16
   2    16 1    18 2    32 1     0 0     0 0     0 0   -8.197430   -1.558510   17.486700     1XA   0 -0.15000 -0.15000 UNCH C15    17
   2    17 2    19 1    33 1     0 0     0 0     0 0   -9.514980   -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   -2.148080   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   -9.558160   -0.472103   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   -0.259114   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   -2.262370   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   -4.481360   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   -4.711190   12.573000     1XA   0  0.15000  0.15000 UNCH H14    25
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.545580   -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   -5.692310   -6.374470   11.632400     1XA   0  0.15000  0.15000 UNCH H16    27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.357830   -8.037990   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   -7.375450   15.193800     1XA   0  0.15000  0.15000 UNCH H18    29
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.738140   -5.073840   15.330800     1XA   0  0.15000  0.15000 UNCH H19    30
  41    16 1     0 0     0 0     0 0     0 0     0 0   -6.825150   -1.731150   15.836800     1XA   0  0.15000  0.15000 UNCH H20    31
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.435880   -1.207770   18.178600     1XA   0  0.15000  0.15000 UNCH H21    32
  41    18 1     0 0     0 0     0 0     0 0     0 0   -9.782630   -1.471390   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   -2.256730   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   -2.785990   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   -2.822230   15.486400     1XA   0 -0.57000 -0.57000 UNCH O1      1
  15    10 2     0 0     0 0     0 0     0 0     0 0   -6.940340   -2.057370   12.191800     1XA   0 -0.57000 -0.57000 UNCH O2      2
  25     7 1    10 1    12 1     0 0     0 0     0 0   -8.542090   -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   -9.458090   -4.603030   14.178100     1XA   0 -0.42310 -0.42310 UNCH N2      4
  25     9 1    11 1    17 1     0 0     0 0     0 0   -7.189280   -4.934760   11.552100     1XA   0  0.03320  0.03320 UNCH N3      5
  25     8 1    11 2     0 0     0 0     0 0     0 0   -8.566940   -6.295580   12.650700     1XA   0 -0.56530 -0.56530 UNCH N4      6
   2     1 2     3 1     4 1     0 0     0 0     0 0   -9.415270   -3.258120   14.560800     1XA   0  0.69000  0.69000 UNCH C1      7
   2     4 1     6 1     9 2     0 0     0 0     0 0   -8.653990   -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   -4.177690   12.493300     1XA   0 -0.23660 -0.23660 UNCH C3      9
   2     2 2     3 1     9 1     0 0     0 0     0 0   -7.704940   -2.799540   12.799300     1XA   0  0.71500  0.71500 UNCH C4     10
   2     5 1     6 2    18 1     0 0     0 0     0 0   -7.672760   -6.210650   11.685600     1XA   0  0.03650  0.03650 UNCH C5     11
   3     3 1    19 1    20 1    21 1     0 0     0 0   -8.514770   -1.020940   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   -5.540840   14.879500     1XA   0  0.30010  0.30010 UNCH C7     13
   3    13 1    15 1    16 1    24 1     0 0     0 0   -9.589810   -6.416370   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   -7.488410   16.453600     1XA   0  0.00000  0.00000 UNCH C9     15
   3    14 1    28 1    29 1    30 1     0 0     0 0   -9.018680   -5.591720   17.062700     1XA   0  0.00000  0.00000 UNCH C10    16
  43     5 1     0 0     0 0     0 0     0 0     0 0   -6.497880   -4.610510   10.887800     1XA   0  0.27000  0.27000 UNCH H1     17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.338170   -7.025790   11.056900     1XA   0  0.15000  0.15000 UNCH H2     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.190560   -0.970046   15.306300     1XA   0  0.00000  0.00000 UNCH H3     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.526270   -0.607255   14.193200     1XA   0  0.00000  0.00000 UNCH H4     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.841830   -0.413857   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   -4.988860   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   -6.173170   14.123800     1XA   0  0.00000  0.00000 UNCH H7     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.754220   -6.926910   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   -8.117150   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   -7.039130   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   -8.140990   17.163500     1XA   0  0.00000  0.00000 UNCH H11    27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.262860   -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   -8.535740   -6.241030   17.800900     1XA   0  0.00000  0.00000 UNCH H13    29
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.804530   -5.025990   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   -7.508750   -7.039030   14.044200     1XA   0 -0.53250 -0.53250 CEWY O1      1
  16    16 1    10 1     0 0     0 0     0 0     0 0   -7.692910   -5.114910   17.258400     1XA   0 -0.53250 -0.53250 CEWY O2      2
   2     9 1     8 1     4 2     0 0     0 0     0 0   -8.593480   -4.908530   14.080600     1XA   0  0.00000  0.00000 CEWY C1      3
   2     1 1     3 2     5 1     0 0     0 0     0 0   -8.117620   -6.000610   13.424300     1XA   0  0.08250  0.08250 CEWY C2      4
   2     4 1    17 1     6 2     0 0     0 0     0 0   -8.312560   -6.028150   12.043400     1XA   0 -0.15000 -0.15000 CEWY C3      5
   2     5 2    18 1     7 1     0 0     0 0     0 0   -9.007450   -4.978750   11.383700     1XA   0 -0.15000 -0.15000 CEWY C4      6
   2     6 1    19 1     8 2     0 0     0 0     0 0   -9.521070   -3.883220   12.092400     1XA   0 -0.15000 -0.15000 CEWY C5      7
   2     3 1     7 2    14 1     0 0     0 0     0 0   -9.287940   -3.895310   13.435900     1XA   0  0.00000  0.00000 CEWY C6      8
   2     3 1    14 1    10 2     0 0     0 0     0 0   -8.740120   -4.234580   15.297400     1XA   0  0.00000  0.00000 CEWY C7      9
   2     2 1     9 2    11 1     0 0     0 0     0 0   -8.467470   -4.199580   16.629499     1XA   0  0.08250  0.08250 CEWY C8     10
   2    10 1    20 1    12 2     0 0     0 0     0 0   -9.008950   -3.132050   17.345600     1XA   0 -0.15000 -0.15000 CEWY C9     11
   2    11 2    21 1    13 1     0 0     0 0     0 0   -9.769660   -2.125760   16.691299     1XA   0 -0.15000 -0.15000 CEWY C10    12
   2    12 1    22 1    14 2     0 0     0 0     0 0  -10.002100   -2.167660   15.309100     1XA   0 -0.15000 -0.15000 CEWY C11    13
   2     8 1     9 1    13 2     0 0     0 0     0 0   -9.467100   -3.240370   14.659000     1XA   0  0.00000  0.00000 CEWY C12    14
  42     1 1     0 0     0 0     0 0     0 0     0 0   -7.845780   -7.067030   14.956500     1XA   0  0.45000  0.45000 CEWY H1     15
  42     2 1     0 0     0 0     0 0     0 0     0 0   -7.079700   -5.476960   16.595400     1XA   0  0.45000  0.45000 CEWY H2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.943700   -6.871910   11.464900     1XA   0  0.15000  0.15000 CEWY H3     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.150060   -5.035910   10.306200     1XA   0  0.15000  0.15000 CEWY H4     18
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.061600   -3.084290   11.602000     1XA   0  0.15000  0.15000 CEWY H5     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.832720   -3.058090   18.416201     1XA   0  0.15000  0.15000 CEWY H6     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.170200   -1.301540   17.278400     1XA   0  0.15000  0.15000 CEWY H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.570200   -1.401030   14.798700     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   -9.915320   -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   -7.138580   -4.202390   14.641200     1XA   0 -0.29600 -0.29600 UNCH O2      2
  16     8 1     9 1     0 0     0 0     0 0     0 0   -9.700640   -2.121880   12.831900     1XA   0 -0.29600 -0.29600 UNCH O3      3
   3     1 1     5 1    10 1    11 1     0 0     0 0   -9.830250   -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   -8.676110   -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   -8.357220   -4.960060   14.670400     1XA   0  0.04800  0.04800 UNCH C3      6
   3     2 1     6 1     8 1    14 1     0 0     0 0   -8.349920   -3.463650   14.424600     1XA   0  0.04800  0.04800 UNCH C4      7
   3     3 1     7 1     9 1    15 1     0 0     0 0   -8.469510   -2.834540   13.052500     1XA   0  0.04800  0.04800 UNCH C5      8
   3     3 1     8 1    16 1    17 1     0 0     0 0   -9.468470   -3.265410   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   -4.307730   16.614401     1XA   0  0.10000  0.10000 UNCH H1     10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.747420   -5.349380   17.954399     1XA   0  0.10000  0.10000 UNCH H2     11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.833880   -6.065930   16.506399     1XA   0  0.10000  0.10000 UNCH H3     12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.539920   -5.598010   13.810200     1XA   0  0.10000  0.10000 UNCH H4     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.672270   -2.829650   15.245800     1XA   0  0.10000  0.10000 UNCH H5     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.568330   -2.347620   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   -4.145420   12.189100     1XA   0  0.10000  0.10000 UNCH H7     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.225760   -3.091990   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   -9.841730   -5.639390   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   -5.142520   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   -3.662260   15.650200     1XA   0  0.00000  0.00000 CIJX C9      3
   3     3 1    17 1     6 1     5 1     0 0     0 0   -9.165810   -3.180950   14.457500     1XA   0  0.12200  0.12200 CIJX C10     4
   2     4 1    10 2     9 1     0 0     0 0     0 0   -8.005300   -4.144730   14.357100     1XA   0  0.27800  0.27800 CIJX C11     5
   2     4 1    11 2     7 1     0 0     0 0     0 0   -9.996790   -3.352490   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   -2.764860   15.906100     1XA   0  0.00000  0.00000 CIJX C14     8
   3     5 1    25 1    24 1    23 1     0 0     0 0   -6.574460   -3.771550   14.469100     1XA   0  0.06100  0.06100 CIJX C15     9
  25     1 1     5 2    12 1     0 0     0 0     0 0   -8.366490   -5.363620   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   -2.422890   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   -6.115570   14.069400     1XA   0  0.40000  0.40000 CIJX H1     12
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.984070   -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   -5.760420   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   -5.254230   15.380400     1XA   0  0.00000  0.00000 CIJX H82    15
  41     3 1     0 0     0 0     0 0     0 0     0 0   -9.408950   -3.638770   16.557199     1XA   0  0.00000  0.00000 CIJX H9     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.819690   -2.150360   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   -4.868840   12.838300     1XA   0  0.00000  0.00000 CIJX H131   18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.935780   -5.095330   11.950600     1XA   0  0.00000  0.00000 CIJX H132   19
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.779500   -3.098080   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   -1.729850   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   -2.775150   15.066300     1XA   0  0.00000  0.00000 CIJX H143   22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.329110   -3.053890   13.681000     1XA   0  0.00000  0.00000 CIJX H151   23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.914680   -4.638890   14.377200     1XA   0  0.00000  0.00000 CIJX H152   24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.403490   -3.297170   15.439700     1XA   0  0.00000  0.00000 CIJX H153   25
   20    [CIKSEU10,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    12 1     2 2     0 0     0 0     0 0     0 0   -7.329070   -5.792230   12.914400     1XA   0 -0.62100 -0.62100 CIKS N1      1
   2     1 2    20 1     3 1     0 0     0 0     0 0   -7.927090   -6.659610   13.674500     1XA   0  0.60100  0.60100 CIKS C2      2
  25     2 1     4 2     0 0     0 0     0 0     0 0   -8.901300   -6.392870   14.610400     1XA   0 -0.66100 -0.66100 CIKS N3      3
   2     3 2    13 1     5 1     0 0     0 0     0 0   -9.255870   -5.144980   14.743900     1XA   0  0.48560  0.48560 CIKS C3      4
   2     4 1    14 1     6 2     0 0     0 0     0 0  -10.303100   -4.756020   15.731500     1XA   0  0.07940  0.07940 CIKS C4      5
   2     5 2    16 1     7 1     0 0     0 0     0 0  -10.585100   -3.440270   15.779500     1XA   0  0.02100  0.02100 CIKS C5      6
  25     6 1     8 2     0 0     0 0     0 0     0 0  -10.012500   -2.434440   15.020200     1XA   0 -0.62100 -0.62100 CIKS N6      7
   2     7 2    13 1     9 1     0 0     0 0     0 0   -9.094400   -2.800970   14.159000     1XA   0  0.48560  0.48560 CIKS C6      8
   2     8 1    17 1    10 2     0 0     0 0     0 0   -8.457870   -1.738640   13.324900     1XA   0 -0.13560 -0.13560 CIKS C7      9
   2     9 2    18 1    11 1     0 0     0 0     0 0   -7.521350   -2.139380   12.451200     1XA   0 -0.15000 -0.15000 CIKS C8     10
   2    10 1    19 1    12 2     0 0     0 0     0 0   -7.144260   -3.535510   12.321600     1XA   0 -0.15000 -0.15000 CIKS C9     11
   2     1 1    11 2    13 1     0 0     0 0     0 0   -7.725660   -4.488690   13.080300     1XA   0  0.27100  0.27100 CIKS C91    12
  25     4 1     8 1    12 1     0 0     0 0     0 0   -8.701510   -4.125070   14.000500     1XA   0 -0.20000 -0.20000 CIKS N9     13
   1     5 1    15 3     0 0     0 0     0 0     0 0  -10.949100   -5.708710   16.555401     1XA   0  0.49210  0.49210 CIKS C10    14
  24    14 3     0 0     0 0     0 0     0 0     0 0  -11.503900   -6.455230   17.250099     1XA   0 -0.55710 -0.55710 CIKS N11    15
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.341100   -3.083410   16.478901     1XA   0  0.15000  0.15000 CIKS H8     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.769900   -0.711556   13.455200     1XA   0  0.15000  0.15000 CIKS H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.016890   -1.420470   11.812300     1XA   0  0.15000  0.15000 CIKS H5     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.379610   -3.795660   11.596100     1XA   0  0.15000  0.15000 CIKS H4     19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.637370   -7.719620   13.572600     1XA   0  0.06000  0.06000 CIKS H2     20
   35    [CILBII,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     8 1    18 1    26 1     0 0     0 0  -10.487600   -4.955260   13.777700     1XA   0  0.56000  0.56000 CIKS C1      1
   3     1 1     3 1     9 1    27 1     0 0     0 0   -9.733220   -5.325150   12.487600     1XA   0  0.28000  0.28000 CIKS C2      2
   3     2 1     4 1    12 1    28 1     0 0     0 0   -8.277030   -5.680620   12.835500     1XA   0  0.28000  0.28000 CIKS C3      3
   3     3 1     5 1    15 1    29 1     0 0     0 0   -7.615160   -4.558030   13.667400     1XA   0  0.28000  0.28000 CIKS C4      4
   3     4 1     6 1    18 1    30 1     0 0     0 0   -8.495190   -4.256060   14.891200     1XA   0  0.28000  0.28000 CIKS C5      5
   3     5 1    19 1    31 1    32 1     0 0     0 0   -7.962990   -3.091030   15.740800     1XA   0  0.28000  0.28000 CIKS C6      6
   3     8 1    33 1    34 1    35 1     0 0     0 0  -12.631700   -4.304020   14.545200     1XA   0  0.28000  0.28000 CIKS C7      7
  16     1 1     7 1     0 0     0 0     0 0     0 0  -11.800500   -4.538280   13.415400     1XA   0 -0.56000 -0.56000 CIKS O1      8
  16     2 1    22 1     0 0     0 0     0 0     0 0  -10.351500   -6.480920   11.912700     1XA   0 -0.27100 -0.27100 CIKS O2      9
  18    22 1     0 0     0 0     0 0     0 0     0 0  -12.002000   -7.168940   10.629000     1XA   0 -0.52000 -0.52000 CIKS O21    10
  15    22 2     0 0     0 0     0 0     0 0     0 0  -11.306000   -5.061430   10.429500     1XA   0 -0.52000 -0.52000 CIKS O22    11
  16     3 1    23 1     0 0     0 0     0 0     0 0   -7.514090   -5.787660   11.621000     1XA   0 -0.27100 -0.27100 CIKS O3     12
  18    23 1     0 0     0 0     0 0     0 0     0 0   -7.848320   -8.017590   11.798500     1XA   0 -0.52000 -0.52000 CIKS O31    13
  15    23 2     0 0     0 0     0 0     0 0     0 0   -6.657070   -7.155770   10.123600     1XA   0 -0.52000 -0.52000 CIKS O32    14
  16     4 1    24 1     0 0     0 0     0 0     0 0   -6.342200   -5.062930   14.086000     1XA   0 -0.27100 -0.27100 CIKS O4     15
  18    24 1     0 0     0 0     0 0     0 0     0 0   -5.542440   -3.007840   13.602100     1XA   0 -0.52000 -0.52000 CIKS O41    16
  15    24 2     0 0     0 0     0 0     0 0     0 0   -4.173980   -4.685940   14.134000     1XA   0 -0.52000 -0.52000 CIKS O42    17
  16     1 1     5 1     0 0     0 0     0 0     0 0   -9.811000   -3.898370   14.451800     1XA   0 -0.56000 -0.56000 CIKS O5     18
  16     6 1    25 1     0 0     0 0     0 0     0 0   -8.788900   -2.993270   16.904400     1XA   0 -0.27100 -0.27100 CIKS O6     19
  18    25 1     0 0     0 0     0 0     0 0     0 0   -9.157510   -1.802340   18.720800     1XA   0 -0.52000 -0.52000 CIKS O61    20
  15    25 2     0 0     0 0     0 0     0 0     0 0   -7.457460   -1.234400   17.392300     1XA   0 -0.52000 -0.52000 CIKS O62    21
  31     9 1    10 1    11 2     0 0     0 0     0 0  -11.316100   -6.190890   10.915400     1XA   0  1.03100  1.03100 CIKS N2     22
  31    12 1    13 1    14 2     0 0     0 0     0 0   -7.330170   -7.111770   11.148500     1XA   0  1.03100  1.03100 CIKS N3     23
  31    15 1    16 1    17 2     0 0     0 0     0 0   -5.260570   -4.165060   13.905000     1XA   0  1.03100  1.03100 CIKS N4     24
  31    19 1    20 1    21 2     0 0     0 0     0 0   -8.430670   -1.905890   17.735500     1XA   0  1.03100  1.03100 CIKS N6     25
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.570600   -5.832380   14.433900     1XA   0  0.00000  0.00000 CIKS H1     26
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.701050   -4.468340   11.803200     1XA   0  0.00000  0.00000 CIKS H2     27
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.233880   -6.601090   13.432100     1XA   0  0.00000  0.00000 CIKS H3     28
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.553330   -3.678540   13.013300     1XA   0  0.00000  0.00000 CIKS H4     29
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.571470   -5.138920   15.540800     1XA   0  0.00000  0.00000 CIKS H5     30
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.931540   -3.290400   16.049801     1XA   0  0.00000  0.00000 CIKS H61    31
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.024380   -2.160570   15.162800     1XA   0  0.00000  0.00000 CIKS H62    32
  41     7 1     0 0     0 0     0 0     0 0     0 0  -13.626900   -4.028630   14.185700     1XA   0  0.00000  0.00000 CIKS H71    33
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.719900   -5.210080   15.152300     1XA   0  0.00000  0.00000 CIKS H72    34
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.243000   -3.479880   15.150400     1XA   0  0.00000  0.00000 CIKS H73    35
   23    [CILDOQ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     9 2     0 0     0 0     0 0     0 0     0 0   -2.227670    7.217930    5.406140     1XA   0 -0.38000 -0.38000 UNCH S1      1
  16    11 1    18 1     0 0     0 0     0 0     0 0    2.336140    2.768780    4.794020     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15    11 2     0 0     0 0     0 0     0 0     0 0    3.468250    3.334140    2.897480     1XA   0 -0.57000 -0.57000 UNCH O2      3
  16    14 1    23 1     0 0     0 0     0 0     0 0    1.358090    6.707630   -0.703432     1XA   0 -0.65000 -0.65000 UNCH O3      4
  15    14 2     0 0     0 0     0 0     0 0     0 0    2.332960    7.961900    0.865508     1XA   0 -0.57000 -0.57000 UNCH O4      5
  25     7 1     9 1    15 1     0 0     0 0     0 0   -0.119874    5.861860    4.553080     1XA   0 -0.36800 -0.36800 UNCH N1      6
  25     6 1    10 2     0 0     0 0     0 0     0 0    0.700279    4.771080    4.514640     1XA   0 -0.51200 -0.51200 UNCH N2      7
  25     9 1    16 1    17 1     0 0     0 0     0 0   -1.545070    4.738900    5.984060     1XA   0 -0.80000 -0.80000 UNCH N3      8
   2     1 2     6 1     8 1     0 0     0 0     0 0   -1.258290    5.876840    5.309450     1XA   0  0.50000  0.50000 UNCH C1      9
   2     7 2    11 1    12 1     0 0     0 0     0 0    1.746630    4.808310    3.734890     1XA   0  0.38900  0.38900 UNCH C2     10
   2     2 1     3 2    10 1     0 0     0 0     0 0    2.626900    3.554830    3.743680     1XA   0  0.72000  0.72000 UNCH C3     11
   3    10 1    13 1    19 1    20 1     0 0     0 0    2.170730    5.916380    2.805590     1XA   0  0.06100  0.06100 UNCH C4     12
   3    12 1    14 1    21 1    22 1     0 0     0 0    1.486060    5.754370    1.454400     1XA   0  0.06100  0.06100 UNCH C5     13
   2     4 1     5 2    13 1     0 0     0 0     0 0    1.789730    6.916800    0.553512     1XA   0  0.65900  0.65900 UNCH C6     14
  43     6 1     0 0     0 0     0 0     0 0     0 0    0.102820    6.719480    4.056380     1XA   0  0.37000  0.37000 UNCH H1     15
  43     8 1     0 0     0 0     0 0     0 0     0 0   -1.085770    3.893580    5.675890     1XA   0  0.37000  0.37000 UNCH H2     16
  43     8 1     0 0     0 0     0 0     0 0     0 0   -2.442310    4.659000    6.444550     1XA   0  0.37000  0.37000 UNCH H3     17
  42     2 1     0 0     0 0     0 0     0 0     0 0    1.594410    3.172300    5.300500     1XA   0  0.50000  0.50000 UNCH H4     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.946860    6.888450    3.256080     1XA   0  0.00000  0.00000 UNCH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.260150    5.893490    2.683970     1XA   0  0.00000  0.00000 UNCH H6     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.399125    5.693000    1.577310     1XA   0  0.00000  0.00000 UNCH H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.832540    4.834080    0.970848     1XA   0  0.00000  0.00000 UNCH H8     22
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.606040    7.522120   -1.190270     1XA   0  0.50000  0.50000 UNCH H9     23
    9    [CILWUP11,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     5 1     2 2     0 0     0 0     0 0     0 0   -8.720250   -4.066690   12.617600     1XA   0 -0.31000 -0.31000 CILW N1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0   -7.567390   -4.627110   12.888800     1XA   0  0.00000  0.00000 CILW N2      2
  25     2 1     6 2     0 0     0 0     0 0     0 0   -7.243510   -4.995750   14.103700     1XA   0 -0.31000 -0.31000 CILW N3      3
   2     8 1     6 1     5 2     0 0     0 0     0 0   -9.343910   -4.216110   14.911100     1XA   0 -0.15000 -0.15000 CILW C2      4
   2     1 1     4 2     9 1     0 0     0 0     0 0   -9.598080   -3.863680   13.617300     1XA   0  0.16000  0.16000 CILW C3      5
   2     3 2     4 1     7 1     0 0     0 0     0 0   -8.121780   -4.792470   15.103000     1XA   0  0.16000  0.16000 CILW C1      6
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.790090   -5.120730   16.081499     1XA   0  0.15000  0.15000 CILW H1      7
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.047900   -4.053230   15.712500     1XA   0  0.15000  0.15000 CILW H2      8
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.531000   -3.396320   13.323200     1XA   0  0.15000  0.15000 CILW H3      9
   29    [CIMRUL10,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     7 1     0 0     0 0     0 0     0 0     0 0  -13.443900   -3.278110   15.613900     1XA   0 -0.22730 -0.22730 UNCH CL1     1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -9.745400   -6.165320   12.566600     1XA   0 -0.57000 -0.57000 UNCH O1      2
  15    16 2     0 0     0 0     0 0     0 0     0 0  -11.744200   -2.887260   12.523600     1XA   0 -0.57000 -0.57000 UNCH O2      3
  16    16 1    17 1     0 0     0 0     0 0     0 0  -10.164900   -2.354500   14.114800     1XA   0 -0.43000 -0.43000 UNCH O3      4
  25     6 1     9 1    21 1     0 0     0 0     0 0   -9.957400   -5.118930   14.602200     1XA   0 -0.57900 -0.57900 UNCH N1      5
   3     5 1     7 1     8 1    16 1     0 0     0 0  -11.222800   -4.467360   14.267200     1XA   0  0.14900  0.14900 UNCH C1      6
   3     1 1     6 1     8 1    20 1     0 0     0 0  -12.349600   -4.592320   15.281900     1XA   0  0.12730  0.12730 UNCH C2      7
   3     6 1     7 1    18 1    19 1     0 0     0 0  -12.447900   -5.331320   13.991300     1XA   0 -0.20000 -0.20000 UNCH C3      8
   2     2 2     5 1    10 1     0 0     0 0     0 0   -9.278390   -5.867790   13.659400     1XA   0  0.54380  0.54380 UNCH C4      9
   2     9 1    11 2    15 1     0 0     0 0     0 0   -7.894300   -6.279900   14.022100     1XA   0  0.08620  0.08620 UNCH C5     10
   2    10 2    12 1    22 1     0 0     0 0     0 0   -6.976480   -6.506640   12.988700     1XA   0 -0.15000 -0.15000 UNCH C6     11
   2    11 1    13 2    23 1     0 0     0 0     0 0   -5.667630   -6.890870   13.284100     1XA   0 -0.15000 -0.15000 UNCH C7     12
   2    12 2    14 1    24 1     0 0     0 0     0 0   -5.273540   -7.059010   14.610900     1XA   0 -0.15000 -0.15000 UNCH C8     13
   2    13 1    15 2    25 1     0 0     0 0     0 0   -6.187460   -6.851340   15.644100     1XA   0 -0.15000 -0.15000 UNCH C9     14
   2    10 1    14 2    26 1     0 0     0 0     0 0   -7.498470   -6.465660   15.353600     1XA   0 -0.15000 -0.15000 UNCH C10    15
   2     3 2     4 1     6 1     0 0     0 0     0 0  -11.089700   -3.163600   13.519100     1XA   0  0.72000  0.72000 UNCH C11    16
   3     4 1    27 1    28 1    29 1     0 0     0 0  -10.007000   -1.096790   13.458900     1XA   0  0.28000  0.28000 UNCH C12    17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.320600   -6.407210   14.001600     1XA   0  0.10000  0.10000 UNCH H1     18
  41     8 1     0 0     0 0     0 0     0 0     0 0  -13.151900   -4.989270   13.240400     1XA   0  0.10000  0.10000 UNCH H2     19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.176800   -5.168450   16.181801     1XA   0  0.10000  0.10000 UNCH H3     20
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.402000   -4.649450   15.309400     1XA   0  0.37000  0.37000 UNCH H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.279470   -6.382870   11.950400     1XA   0  0.15000  0.15000 UNCH H5     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.958140   -7.063150   12.478300     1XA   0  0.15000  0.15000 UNCH H6     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.254490   -7.362890   14.839100     1XA   0  0.15000  0.15000 UNCH H7     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.879300   -7.001030   16.676300     1XA   0  0.15000  0.15000 UNCH H8     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.199740   -6.344110   16.173901     1XA   0  0.15000  0.15000 UNCH H9     26
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.946100   -0.534701   13.474800     1XA   0  0.00000  0.00000 UNCH H10    27
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.252190   -0.523227   14.003900     1XA   0  0.00000  0.00000 UNCH H11    28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.656790   -1.240360   12.431900     1XA   0  0.00000  0.00000 UNCH H12    29
   32    [CINVIE,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    12 2     0 0     0 0     0 0     0 0     0 0  -10.228000   -6.591540   15.637100     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16    13 1    22 1     0 0     0 0     0 0     0 0   -9.503000   -7.041070   13.060200     1XA   0 -0.68000 -0.68000 UNCH O2      2
  18     9 1     0 0     0 0     0 0     0 0     0 0  -11.815900   -4.706650   13.123300     1XA   0 -0.52000 -0.52000 UNCH O3      3
  15     9 2     0 0     0 0     0 0     0 0     0 0  -11.163600   -5.128840   11.066800     1XA   0 -0.52000 -0.52000 UNCH O4      4
  18    10 1     0 0     0 0     0 0     0 0     0 0   -9.944960   -2.222620   11.189300     1XA   0 -0.52000 -0.52000 UNCH O5      5
  15    10 2     0 0     0 0     0 0     0 0     0 0  -11.000200   -1.505080   12.979300     1XA   0 -0.52000 -0.52000 UNCH O6      6
  18    11 1     0 0     0 0     0 0     0 0     0 0  -11.313000   -3.277440   17.116501     1XA   0 -0.52000 -0.52000 UNCH O7      7
  15    11 2     0 0     0 0     0 0     0 0     0 0   -9.601050   -4.530470   17.708599     1XA   0 -0.52000 -0.52000 UNCH O8      8
  31     3 1     4 2    14 1     0 0     0 0     0 0  -10.952700   -4.852960   12.250800     1XA   0  0.79980  0.79980 UNCH N1      9
  31     5 1     6 2    15 1     0 0     0 0     0 0  -10.178700   -2.228540   12.404800     1XA   0  0.79980  0.79980 UNCH N2     10
  31     7 1     8 2    17 1     0 0     0 0     0 0  -10.352300   -4.016300   16.872200     1XA   0  0.83560  0.83560 UNCH N3     11
   2     1 2    13 1    17 1     0 0     0 0     0 0   -9.851700   -5.607300   15.005800     1XA   0  0.49460  0.49460 UNCH C1     12
   3     2 1    12 1    14 1    21 1     0 0     0 0   -9.152030   -5.782620   13.646200     1XA   0  0.34100  0.34100 UNCH C2     13
   3     9 1    13 1    15 1    23 1     0 0     0 0   -9.506410   -4.641740   12.668300     1XA   0  0.24020  0.24020 UNCH C3     14
   3    10 1    14 1    16 1    18 1     0 0     0 0   -9.325520   -3.215390   13.267500     1XA   0  0.47340  0.47340 UNCH C4     15
   2    15 1    17 2    24 1     0 0     0 0     0 0   -9.776380   -3.139260   14.730100     1XA   0 -0.28820 -0.28820 UNCH C5     16
   2    11 1    12 1    16 2     0 0     0 0     0 0  -10.011200   -4.222670   15.490600     1XA   0  0.21880  0.21880 UNCH C6     17
   3    15 1    19 1    20 1    25 1     0 0     0 0   -7.863110   -2.735570   13.074000     1XA   0 -0.19500 -0.19500 UNCH C7     18
   3    18 1    20 1    26 1    27 1     0 0     0 0   -7.429160   -1.351130   13.521700     1XA   0 -0.20000 -0.20000 UNCH C8     19
   3    18 1    19 1    28 1    29 1     0 0     0 0   -6.854800   -2.560220   14.195800     1XA   0 -0.20000 -0.20000 UNCH C9     20
   3    13 1    30 1    31 1    32 1     0 0     0 0   -7.645580   -5.890730   13.914400     1XA   0  0.00000  0.00000 UNCH C10    21
  42     2 1     0 0     0 0     0 0     0 0     0 0   -9.648010   -7.680460   13.791800     1XA   0  0.40000  0.40000 UNCH H2     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.934950   -4.761440   11.737200     1XA   0  0.00000  0.00000 UNCH H3     23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.891090   -2.143020   15.162200     1XA   0  0.15000  0.15000 UNCH H5     24
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.469500   -3.035180   12.102400     1XA   0  0.10000  0.10000 UNCH H7     25
  41    19 1     0 0     0 0     0 0     0 0     0 0   -8.104910   -0.723335   14.093400     1XA   0  0.10000  0.10000 UNCH H81    26
  41    19 1     0 0     0 0     0 0     0 0     0 0   -6.781610   -0.782761   12.859300     1XA   0  0.10000  0.10000 UNCH H82    27
  41    20 1     0 0     0 0     0 0     0 0     0 0   -5.814980   -2.799860   13.988500     1XA   0  0.10000  0.10000 UNCH H91    28
  41    20 1     0 0     0 0     0 0     0 0     0 0   -7.124180   -2.718180   15.233900     1XA   0  0.10000  0.10000 UNCH H92    29
  41    21 1     0 0     0 0     0 0     0 0     0 0   -7.406520   -6.850050   14.390700     1XA   0  0.00000  0.00000 UNCH H101   30
  41    21 1     0 0     0 0     0 0     0 0     0 0   -7.274880   -5.110980   14.581200     1XA   0  0.00000  0.00000 UNCH H102   31
  41    21 1     0 0     0 0     0 0     0 0     0 0   -7.076530   -5.861170   12.978700     1XA   0  0.00000  0.00000 UNCH H103   32
   26    [CIPVOM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     8 1     2 2     0 0     0 0     0 0     0 0   -9.080050   -5.142160   14.102600     1XA   0 -0.12600 -0.12600 CIPV N11     1
  25     1 2     3 1     0 0     0 0     0 0     0 0   -8.729530   -6.309620   14.488500     1XA   0 -0.06200 -0.06200 CIPV N21     2
  26     2 1     9 1     4 1     0 0     0 0     0 0   -7.943790   -6.187260   15.647500     1XA   0 -0.37810 -0.37810 CIPV N31     3
  25     3 1     8 1     5 1     0 0     0 0     0 0   -7.753220   -4.872780   15.824600     1XA   0  0.70960  0.70960 CIPV N41     4
  25     4 1     6 2     0 0     0 0     0 0     0 0   -7.093080   -4.120910   16.691601     1XA   0 -0.70680 -0.70680 CIPV N51     5
   2     5 2    10 1     7 1     0 0     0 0     0 0   -7.417390   -2.877900   16.275200     1XA   0  0.10780  0.10780 CIPV C61     6
   2     6 1    12 1     8 2     0 0     0 0     0 0   -8.296850   -2.894120   15.132600     1XA   0 -0.08600 -0.08600 CIPV C71     7
   2     1 1     4 1     7 2     0 0     0 0     0 0   -8.472460   -4.234700   14.897900     1XA   0 -0.02560 -0.02560 CIPV C711    8
   3     3 1    18 1    17 1    16 1     0 0     0 0   -6.886300   -7.148330   15.818600     1XA   0  0.30010  0.30010 CIPV C311    9
   3     6 1    21 1    20 1    19 1     0 0     0 0   -6.877160   -1.690230   16.987000     1XA   0  0.18100  0.18100 CIPV C611   10
  15    12 2     0 0     0 0     0 0     0 0     0 0   -8.634520   -0.612181   14.703700     1XA   0 -0.57000 -0.57000 CIPV O721   11
   2     7 1    11 2    13 1     0 0     0 0     0 0   -8.859640   -1.779470   14.408400     1XA   0  0.80600  0.80600 CIPV C731   12
  16    12 1    14 1     0 0     0 0     0 0     0 0   -9.656450   -2.168220   13.373200     1XA   0 -0.43000 -0.43000 CIPV O741   13
   3    13 1    23 1    22 1    15 1     0 0     0 0  -10.235900   -1.090010   12.630400     1XA   0  0.28000  0.28000 CIPV C751   14
   3    14 1    26 1    25 1    24 1     0 0     0 0  -11.088000   -1.682320   11.525000     1XA   0  0.00000  0.00000 CIPV C761   15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.117740   -6.990910   15.056200     1XA   0  0.00000  0.00000 CIPV H311   16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.300530   -8.156110   15.724200     1XA   0  0.00000  0.00000 CIPV H321   17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.450590   -7.035350   16.815399     1XA   0  0.00000  0.00000 CIPV H331   18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.283990   -1.073560   16.304501     1XA   0  0.00000  0.00000 CIPV H611   19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.693730   -1.081690   17.388100     1XA   0  0.00000  0.00000 CIPV H621   20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.232950   -1.982330   17.822901     1XA   0  0.00000  0.00000 CIPV H631   21
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.860300   -0.478700   13.291500     1XA   0  0.00000  0.00000 CIPV H751   22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.442570   -0.472116   12.195200     1XA   0  0.00000  0.00000 CIPV H752   23
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.873300   -2.320430   11.943600     1XA   0  0.00000  0.00000 CIPV H761   24
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.554200   -0.894437   10.926900     1XA   0  0.00000  0.00000 CIPV H762   25
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.481600   -2.313930   10.867400     1XA   0  0.00000  0.00000 CIPV H763   26
   18    [CIPYAB10,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     3 1     4 2     0 0     0 0     0 0   -9.207880   -4.772080   14.208800     1XA   0  0.00000  0.00000 CHGB C1      1
   2     1 1     3 1     5 2     0 0     0 0     0 0   -7.941130   -4.251920   14.494700     1XA   0  0.00000  0.00000 CHGB C2      2
   2     1 1     2 1     6 2     0 0     0 0     0 0   -9.032560   -3.390490   14.340800     1XA   0  0.00000  0.00000 CHGB C3      3
   2     1 2     7 1     8 1     0 0     0 0     0 0   -9.994490   -5.809420   13.980900     1XA   0  0.13000  0.13000 CHGB C4      4
   2     2 2     9 1    10 1     0 0     0 0     0 0   -6.654830   -4.438060   14.734600     1XA   0  0.13000  0.13000 CHGB C5      5
   2     3 2    11 1    12 1     0 0     0 0     0 0   -9.532270   -2.167000   14.328900     1XA   0  0.13000  0.13000 CHGB C6      6
   1     4 1    13 3     0 0     0 0     0 0     0 0  -11.377500   -5.624050   13.722000     1XA   0  0.49210  0.49210 CHGB C7      7
   1     4 1    14 3     0 0     0 0     0 0     0 0   -9.471230   -7.128580   13.990700     1XA   0  0.49210  0.49210 CHGB C8      8
   1     5 1    15 3     0 0     0 0     0 0     0 0   -6.104980   -5.746310   14.750400     1XA   0  0.49210  0.49210 CHGB C9      9
   1     5 1    16 3     0 0     0 0     0 0     0 0   -5.798770   -3.333270   14.980900     1XA   0  0.49210  0.49210 CHGB C10    10
   1     6 1    17 3     0 0     0 0     0 0     0 0   -8.699120   -1.044130   14.572000     1XA   0  0.49210  0.49210 CHGB C11    11
   1     6 1    18 3     0 0     0 0     0 0     0 0  -10.911600   -1.952630   14.072700     1XA   0  0.49210  0.49210 CHGB C12    12
  24     7 3     0 0     0 0     0 0     0 0     0 0  -12.505100   -5.459810   13.511700     1XA   0 -0.55710 -0.55710 CHGB N1     13
  24     8 3     0 0     0 0     0 0     0 0     0 0   -9.032160   -8.200910   14.001400     1XA   0 -0.55710 -0.55710 CHGB N2     14
  24     9 3     0 0     0 0     0 0     0 0     0 0   -5.667800   -6.819410   14.760600     1XA   0 -0.55710 -0.55710 CHGB N3     15
  24    10 3     0 0     0 0     0 0     0 0     0 0   -5.109910   -2.423120   15.180600     1XA   0 -0.55710 -0.55710 CHGB N4     16
  24    11 3     0 0     0 0     0 0     0 0     0 0   -8.008640   -0.135261   14.772000     1XA   0 -0.55710 -0.55710 CHGB N5     17
  24    12 3     0 0     0 0     0 0     0 0     0 0  -12.039500   -1.790450   13.862300     1XA   0 -0.55710 -0.55710 CHGB N6     18
   14    [CISMOG,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     3 1     0 0     0 0     0 0     0 0  -11.819500   -5.916610   13.641000     1XA   0  0.44140  0.44140 UNCH S1      1
  25     1 1     4 2     0 0     0 0     0 0     0 0  -10.301500   -6.518670   14.010200     1XA   0 -0.50950 -0.50950 UNCH N1      2
  25     1 1     5 2     0 0     0 0     0 0     0 0  -11.524800   -4.268230   13.712700     1XA   0 -0.50950 -0.50950 UNCH N2      3
   2     2 2     5 1     8 1     0 0     0 0     0 0   -9.585020   -5.417440   14.184500     1XA   0  0.28880  0.28880 UNCH C1      4
   2     3 2     4 1     6 1     0 0     0 0     0 0  -10.224300   -4.114930   14.029000     1XA   0  0.28880  0.28880 UNCH C2      5
   2     5 1     7 1     9 2     0 0     0 0     0 0   -9.566820   -2.864770   14.189000     1XA   0 -0.15000 -0.15000 UNCH C3      6
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.112900   -1.935860   14.056200     1XA   0  0.15000  0.15000 UNCH H1      7
   2     4 1    10 2    11 1     0 0     0 0     0 0   -8.182870   -5.417440   14.525600     1XA   0  0.28880  0.28880 UNCH C1B     8
   2     6 2    11 1    12 1     0 0     0 0     0 0   -8.201090   -2.864770   14.521200     1XA   0 -0.15000 -0.15000 UNCH C3B     9
  25     8 2    13 1     0 0     0 0     0 0     0 0   -7.466430   -6.518680   14.699800     1XA   0 -0.50950 -0.50950 UNCH N1B    10
   2     8 1     9 1    14 2     0 0     0 0     0 0   -7.543620   -4.114940   14.681100     1XA   0  0.28880  0.28880 UNCH C2B    11
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.654970   -1.935870   14.654000     1XA   0  0.15000  0.15000 UNCH H1B    12
  49    10 1    14 1     0 0     0 0     0 0     0 0   -5.948390   -5.916630   15.069100     1XA   0  0.44140  0.44140 UNCH S1B    13
  25    11 2    13 1     0 0     0 0     0 0     0 0   -6.243140   -4.268240   14.997400     1XA   0 -0.50950 -0.50950 UNCH N2B    14
   24    [CISPOJ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1    21 1     0 0     0 0     0 0   -8.794390   -3.264560   14.004900     1XA   0 -0.15000 -0.15000 CISP C1      1
   2     1 2     3 1    13 1     0 0     0 0     0 0   -8.961130   -4.641320   14.261500     1XA   0 -0.15160 -0.15160 CISP C2      2
   2     2 1     4 2     7 1     0 0     0 0     0 0   -8.347400   -5.626070   13.480900     1XA   0  0.00000  0.00000 CISP C3      3
   2     3 2     5 1    15 1     0 0     0 0     0 0   -7.535290   -5.211410   12.402600     1XA   0  0.13300  0.13300 CISP C4      4
   2     4 1     6 2    22 1     0 0     0 0     0 0   -7.343260   -3.849670   12.120200     1XA   0 -0.15000 -0.15000 CISP C5      5
   2     1 1     5 2    16 1     0 0     0 0     0 0   -7.975000   -2.893730   12.921800     1XA   0  0.13300  0.13300 CISP C6      6
   2     3 1    14 2    23 1     0 0     0 0     0 0   -8.759630   -6.843570   14.071100     1XA   0  0.13880  0.13880 CISP C7      7
   2     9 2    12 1    13 1     0 0     0 0     0 0  -10.475700   -4.846110   16.247101     1XA   0  0.11050  0.11050 CISP C8      8
  25     8 2    10 1     0 0     0 0     0 0     0 0  -10.734300   -3.591640   16.534901     1XA   0 -0.33810 -0.33810 CISP N1      9
  25     9 1    11 2     0 0     0 0     0 0     0 0  -11.570700   -3.637620   17.628901     1XA   0  0.00000  0.00000 CISP N2     10
  25    10 2    12 1     0 0     0 0     0 0     0 0  -11.813500   -4.891920   17.995300     1XA   0 -0.41800 -0.41800 CISP N3     11
  25     8 1    11 1    24 1     0 0     0 0     0 0  -11.126600   -5.649450   17.128099     1XA   0  0.29960  0.29960 CISP N4     12
  25     2 1     8 1    14 1     0 0     0 0     0 0   -9.682200   -5.323130   15.228700     1XA   0  0.64560  0.64560 CISP N5     13
  25     7 2    13 1     0 0     0 0     0 0     0 0   -9.559610   -6.668680   15.124200     1XA   0 -0.70680 -0.70680 CISP N6     14
  31     4 1    17 1    18 2     0 0     0 0     0 0   -6.876600   -6.220600   11.580100     1XA   0  0.90700  0.90700 CISP N7     15
  31     6 1    19 1    20 2     0 0     0 0     0 0   -7.780680   -1.464840   12.625900     1XA   0  0.90700  0.90700 CISP N8     16
  18    15 1     0 0     0 0     0 0     0 0     0 0   -7.403990   -7.337080   11.500500     1XA   0 -0.52000 -0.52000 CISP O1     17
  15    15 2     0 0     0 0     0 0     0 0     0 0   -5.830720   -5.887760   11.008600     1XA   0 -0.52000 -0.52000 CISP O2     18
  18    16 1     0 0     0 0     0 0     0 0     0 0   -7.180230   -1.174860   11.582600     1XA   0 -0.52000 -0.52000 CISP O3     19
  15    16 2     0 0     0 0     0 0     0 0     0 0   -8.228990   -0.643682   13.435800     1XA   0 -0.52000 -0.52000 CISP O4     20
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.286200   -2.519150   14.628900     1XA   0  0.15000  0.15000 CISP H1     21
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.710050   -3.547860   11.286000     1XA   0  0.15000  0.15000 CISP H5     22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.508450   -7.856800   13.775600     1XA   0  0.15000  0.15000 CISP H7     23
  43    12 1     0 0     0 0     0 0     0 0     0 0  -11.142600   -6.661290   17.187901     1XA   0  0.27000  0.27000 CISP H4     24
   18    [CITDIS,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    10 1    12 1     0 0     0 0     0 0   -9.059060   -4.511900   14.363100     1XA   0  0.08250  0.08250 UNCH C1      1
   2     1 2     3 1     4 1     0 0     0 0     0 0   -7.736630   -4.047200   14.300800     1XA   0  0.17700  0.17700 UNCH C2      2
  57     2 1     0 0     0 0     0 0     0 0     0 0   -7.175990   -2.904920   15.477900     1XA   0 -0.17700 -0.17700 UNCH CL2     3
   2     2 1     5 1     6 2     0 0     0 0     0 0   -6.893750   -4.529520   13.290900     1XA   0  0.17700  0.17700 UNCH C3      4
  57     4 1     0 0     0 0     0 0     0 0     0 0   -5.251680   -4.014490   13.126600     1XA   0 -0.17700 -0.17700 UNCH CL3     5
   2     4 2     7 1     8 1     0 0     0 0     0 0   -7.367600   -5.471370   12.369100     1XA   0 -0.15000 -0.15000 UNCH C4      6
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.714930   -5.846520   11.583100     1XA   0  0.15000  0.15000 UNCH H4      7
   2     6 1     9 1    10 2     0 0     0 0     0 0   -8.679690   -5.943740   12.453300     1XA   0 -0.15000 -0.15000 UNCH C5      8
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.032930   -6.681200   11.735900     1XA   0  0.15000  0.15000 UNCH H5      9
   2     1 1     8 2    11 1     0 0     0 0     0 0   -9.525820   -5.469110   13.454400     1XA   0  0.17700  0.17700 UNCH C6     10
  57    10 1     0 0     0 0     0 0     0 0     0 0  -11.131200   -6.093110   13.546900     1XA   0 -0.17700 -0.17700 UNCH CL6    11
  16     1 1    13 1     0 0     0 0     0 0     0 0   -9.912310   -4.049760   15.373600     1XA   0 -0.23250 -0.23250 UNCH O1     12
   2    12 1    14 2    15 1     0 0     0 0     0 0  -10.624500   -2.928510   14.965800     1XA   0  0.65900  0.65900 UNCH C7     13
  15    13 2     0 0     0 0     0 0     0 0     0 0  -10.551800   -2.378320   13.875000     1XA   0 -0.57000 -0.57000 UNCH O7     14
   3    13 1    16 1    17 1    18 1     0 0     0 0  -11.515100   -2.482360   16.085899     1XA   0  0.06100  0.06100 UNCH C8     15
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.910400   -2.216740   16.956499     1XA   0  0.00000  0.00000 UNCH H81    16
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.078700   -1.599760   15.770300     1XA   0  0.00000  0.00000 UNCH H82    17
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.222800   -3.276930   16.335199     1XA   0  0.00000  0.00000 UNCH H83    18
   28    [CITNOI10,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     7 1     0 0     0 0     0 0     0 0   -8.266370   -2.234210   13.217100     1XA   0 -0.37100 -0.37100 CITK S1      1
  15     7 2     0 0     0 0     0 0     0 0     0 0   -5.808620   -1.871700   14.031200     1XA   0 -0.57000 -0.57000 CITK O1      2
  15     9 2     0 0     0 0     0 0     0 0     0 0   -7.820000   -5.163660   15.857600     1XA   0 -0.57000 -0.57000 CITK O2      3
  25     8 1     9 1    16 1     0 0     0 0     0 0   -7.465550   -5.122890   13.595600     1XA   0 -0.73010 -0.73010 CITK N1      4
   3     6 1    17 1    18 1    19 1     0 0     0 0   -8.848130   -1.570310   15.835100     1XA   0  0.00000  0.00000 CITK C1      5
   3     1 1     5 1    20 1    21 1     0 0     0 0   -8.603550   -0.958469   14.466200     1XA   0  0.23000  0.23000 CITK C2      6
   2     1 1     2 2     8 1     0 0     0 0     0 0   -6.651500   -2.719220   13.753400     1XA   0  0.65000  0.65000 CITK C3      7
   3     4 1     7 1    22 1    23 1     0 0     0 0   -6.332450   -4.216120   13.712200     1XA   0  0.36110  0.36110 CITK C4      8
   2     3 2     4 1    10 1     0 0     0 0     0 0   -8.162320   -5.494230   14.728300     1XA   0  0.54380  0.54380 CITK C5      9
   2     9 1    11 2    15 1     0 0     0 0     0 0   -9.411170   -6.274930   14.512300     1XA   0  0.08620  0.08620 CITK C6     10
   2    10 2    12 1    24 1     0 0     0 0     0 0   -9.590260   -7.092340   13.388600     1XA   0 -0.15000 -0.15000 CITK C7     11
   2    11 1    13 2    25 1     0 0     0 0     0 0  -10.780900   -7.805040   13.227000     1XA   0 -0.15000 -0.15000 CITK C8     12
   2    12 2    14 1    26 1     0 0     0 0     0 0  -11.789400   -7.709610   14.186100     1XA   0 -0.15000 -0.15000 CITK C9     13
   2    13 1    15 2    27 1     0 0     0 0     0 0  -11.609200   -6.908960   15.313400     1XA   0 -0.15000 -0.15000 CITK C10    14
   2    10 1    14 2    28 1     0 0     0 0     0 0  -10.420900   -6.195910   15.479500     1XA   0 -0.15000 -0.15000 CITK C11    15
  43     4 1     0 0     0 0     0 0     0 0     0 0   -7.960000   -5.132870   12.712600     1XA   0  0.37000  0.37000 CITK H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.682640   -2.279530   15.815100     1XA   0  0.00000  0.00000 CITK H2     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.961140   -2.087600   16.214701     1XA   0  0.00000  0.00000 CITK H3     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.100670   -0.783035   16.553200     1XA   0  0.00000  0.00000 CITK H4     19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.782490   -0.235890   14.504900     1XA   0  0.00000  0.00000 CITK H5     20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.499090   -0.413944   14.149800     1XA   0  0.00000  0.00000 CITK H6     21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.763710   -4.465540   14.614300     1XA   0  0.00000  0.00000 CITK H7     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.700260   -4.393490   12.836100     1XA   0  0.00000  0.00000 CITK H8     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.806330   -7.207210   12.645800     1XA   0  0.15000  0.15000 CITK H9     24
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.919600   -8.443310   12.357600     1XA   0  0.15000  0.15000 CITK H10    25
  41    13 1     0 0     0 0     0 0     0 0     0 0  -12.714200   -8.267740   14.059800     1XA   0  0.15000  0.15000 CITK H11    26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.391500   -6.842240   16.065500     1XA   0  0.15000  0.15000 CITK H12    27
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.284000   -5.576470   16.363800     1XA   0  0.15000  0.15000 CITK H13    28
   31    [CITPEA10,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     7 1     0 0     0 0     0 0     0 0  -10.244800   -4.452660   12.090300     1XA   0 -0.37100 -0.37100 UNCH S1      1
  49     7 2     0 0     0 0     0 0     0 0     0 0   -8.903300   -7.077510   11.350300     1XA   0 -0.38000 -0.38000 UNCH S2      2
  15    10 2     0 0     0 0     0 0     0 0     0 0   -6.922640   -5.529430   14.908800     1XA   0 -0.57000 -0.57000 UNCH O1      3
  25     8 1    10 1    17 1     0 0     0 0     0 0   -9.186570   -5.206820   14.857900     1XA   0 -0.73010 -0.73010 UNCH N1      4
   3     6 1    18 1    19 1    20 1     0 0     0 0   -7.743390   -3.256620   11.905700     1XA   0  0.00000  0.00000 UNCH C1      5
   3     1 1     5 1    21 1    22 1     0 0     0 0   -8.961070   -3.643900   11.086300     1XA   0  0.23000  0.23000 UNCH C2      6
   2     1 1     2 2     8 1     0 0     0 0     0 0   -9.461370   -5.990740   12.509000     1XA   0  0.46000  0.46000 UNCH C3      7
   3     4 1     7 1     9 1    23 1     0 0     0 0   -9.458820   -6.364620   14.007700     1XA   0  0.36110  0.36110 UNCH C4      8
   3     8 1    24 1    25 1    26 1     0 0     0 0  -10.795200   -6.992390   14.403300     1XA   0  0.00000  0.00000 UNCH C5      9
   2     3 2     4 1    11 1     0 0     0 0     0 0   -7.900830   -4.852000   15.202300     1XA   0  0.54380  0.54380 UNCH C6     10
   2    10 1    12 2    16 1     0 0     0 0     0 0   -7.732970   -3.589030   15.974500     1XA   0  0.08620  0.08620 UNCH C7     11
   2    11 2    13 1    27 1     0 0     0 0     0 0   -8.628670   -2.516380   15.870900     1XA   0 -0.15000 -0.15000 UNCH C8     12
   2    12 1    14 2    28 1     0 0     0 0     0 0   -8.415940   -1.353480   16.616400     1XA   0 -0.15000 -0.15000 UNCH C9     13
   2    13 2    15 1    29 1     0 0     0 0     0 0   -7.309380   -1.253810   17.459299     1XA   0 -0.15000 -0.15000 UNCH C10    14
   2    14 1    16 2    30 1     0 0     0 0     0 0   -6.406570   -2.311460   17.554399     1XA   0 -0.15000 -0.15000 UNCH C11    15
   2    11 1    15 2    31 1     0 0     0 0     0 0   -6.614500   -3.474280   16.810699     1XA   0 -0.15000 -0.15000 UNCH C12    16
  43     4 1     0 0     0 0     0 0     0 0     0 0   -9.955640   -4.582400   15.055200     1XA   0  0.37000  0.37000 UNCH H1     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.011970   -2.593760   12.734200     1XA   0  0.00000  0.00000 UNCH H2     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.226750   -4.132680   12.308300     1XA   0  0.00000  0.00000 UNCH H3     19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.028350   -2.718960   11.273900     1XA   0  0.00000  0.00000 UNCH H4     20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.674520   -4.273590   10.239400     1XA   0  0.00000  0.00000 UNCH H5     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.407220   -2.736590   10.665400     1XA   0  0.00000  0.00000 UNCH H6     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.668080   -7.104450   14.184900     1XA   0  0.00000  0.00000 UNCH H7     23
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.015500   -7.875310   13.794400     1XA   0  0.00000  0.00000 UNCH H8     24
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.625000   -6.287690   14.279300     1XA   0  0.00000  0.00000 UNCH H9     25
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.780200   -7.299810   15.454700     1XA   0  0.00000  0.00000 UNCH H10    26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.478540   -2.548310   15.196800     1XA   0  0.15000  0.15000 UNCH H11    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.108720   -0.519336   16.532900     1XA   0  0.15000  0.15000 UNCH H12    28
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.144880   -0.346831   18.036301     1XA   0  0.15000  0.15000 UNCH H13    29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.538400   -2.231330   18.204000     1XA   0  0.15000  0.15000 UNCH H14    30
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.902390   -4.294220   16.885900     1XA   0  0.15000  0.15000 UNCH H15    31
    9    [CITSED10,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     9 1     8 1     2 1     0 0     0 0     0 0   -8.581200   -5.390220   15.210700     1XA   0 -0.75440 -0.75440 CITS N12     1
   2     1 1     7 1     3 2     0 0     0 0     0 0   -9.194690   -4.965900   14.128500     1XA   0  0.55880  0.55880 CITS C32     2
  31     2 2     6 1     4 1     0 0     0 0     0 0   -9.273210   -3.701880   13.758200     1XA   0 -0.53740 -0.53740 CITS N22     3
  16     3 1     5 1     0 0     0 0     0 0     0 0   -8.656060   -2.770310   14.586400     1XA   0 -0.16700 -0.16700 CITS O52     4
  42     4 1     0 0     0 0     0 0     0 0     0 0   -8.816180   -1.903620   14.159100     1XA   0  0.40000  0.40000 CITS H52     5
  44     3 1     0 0     0 0     0 0     0 0     0 0   -9.754980   -3.395790   12.913500     1XA   0  0.45000  0.45000 CITS H22     6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.670330   -5.702890   13.493800     1XA   0  0.15000  0.15000 CITS H32     7
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.127420   -4.720740   15.822700     1XA   0  0.45000  0.45000 CITS H112    8
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.546380   -6.373470   15.455900     1XA   0  0.45000  0.45000 CITS H122    9
   36    [CIVCEP02,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     4 2     0 0     0 0     0 0     0 0     0 0   -9.701850   -3.430730   11.783800     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16     6 1     7 1     0 0     0 0     0 0     0 0   -6.159970   -4.646130   13.266300     1XA   0 -0.29600 -0.29600 UNCH O2      2
  25     4 1     5 1    14 1     0 0     0 0     0 0   -8.832620   -5.270530   12.814400     1XA   0 -0.42010 -0.42010 UNCH N1      3
   2     1 2     3 1    13 1     0 0     0 0     0 0   -9.657240   -4.168180   12.772400     1XA   0  0.69000  0.69000 UNCH C1      4
   3     3 1     6 1     8 1     9 1     0 0     0 0   -7.917950   -5.495320   11.701300     1XA   0  0.39510  0.39510 UNCH C2      5
   3     2 1     5 1     7 1    10 1     0 0     0 0   -6.549570   -4.908520   11.911600     1XA   0 -0.04700 -0.04700 UNCH C3      6
   3     2 1     6 1    11 1    12 1     0 0     0 0   -6.320210   -3.502870   12.412100     1XA   0 -0.05200 -0.05200 UNCH C4      7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.811380   -6.573950   11.536300     1XA   0  0.00000  0.00000 UNCH H1      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.337440   -5.083370   10.776600     1XA   0  0.00000  0.00000 UNCH H2      9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.812740   -5.333730   11.242100     1XA   0  0.10000  0.10000 UNCH H3     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.420950   -2.986340   12.099400     1XA   0  0.10000  0.10000 UNCH H4     11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.162140   -2.848530   12.597600     1XA   0  0.10000  0.10000 UNCH H5     12
  25     4 1    15 1    16 1     0 0     0 0     0 0  -10.446400   -3.951190   13.881000     1XA   0 -0.42010 -0.42010 UNCH N1A    13
   2     3 1    17 2    18 1     0 0     0 0     0 0   -8.813630   -6.168410   13.859500     1XA   0  0.69000  0.69000 UNCH C1B    14
   2    13 1    18 1    19 2     0 0     0 0     0 0  -10.486900   -4.800020   14.964800     1XA   0  0.69000  0.69000 UNCH C1A    15
   3    13 1    20 1    21 1    22 1     0 0     0 0  -11.270800   -2.748840   13.910300     1XA   0  0.39510  0.39510 UNCH C2A    16
  15    14 2     0 0     0 0     0 0     0 0     0 0   -8.120140   -7.188960   13.831900     1XA   0 -0.57000 -0.57000 UNCH O1B    17
  25    14 1    15 1    23 1     0 0     0 0     0 0   -9.632430   -5.880440   14.928900     1XA   0 -0.42010 -0.42010 UNCH N1B    18
  15    15 2     0 0     0 0     0 0     0 0     0 0  -11.265100   -4.613090   15.904400     1XA   0 -0.57000 -0.57000 UNCH O1A    19
   3    16 1    24 1    25 1    26 1     0 0     0 0  -10.555700   -1.534780   14.435400     1XA   0 -0.04700 -0.04700 UNCH C3A    20
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.624900   -2.531280   12.895800     1XA   0  0.00000  0.00000 UNCH H1A    21
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.166600   -2.918000   14.518300     1XA   0  0.00000  0.00000 UNCH H2A    22
   3    18 1    27 1    28 1    29 1     0 0     0 0   -9.584850   -6.755420   16.094299     1XA   0  0.39510  0.39510 UNCH C2B    23
  16    20 1    25 1     0 0     0 0     0 0     0 0   -9.122820   -1.558020   14.388800     1XA   0 -0.29600 -0.29600 UNCH O2A    24
   3    20 1    24 1    30 1    31 1     0 0     0 0   -9.721870   -1.545580   15.693900     1XA   0 -0.05200 -0.05200 UNCH C4A    25
  41    20 1     0 0     0 0     0 0     0 0     0 0  -11.059900   -0.614181   14.170400     1XA   0  0.10000  0.10000 UNCH H3A    26
   3    23 1    32 1    33 1    34 1     0 0     0 0   -8.629490   -6.295550   17.160500     1XA   0 -0.04700 -0.04700 UNCH C3B    27
  41    23 1     0 0     0 0     0 0     0 0     0 0  -10.587300   -6.824270   16.532801     1XA   0  0.00000  0.00000 UNCH H1B    28
  41    23 1     0 0     0 0     0 0     0 0     0 0   -9.310880   -7.772880   15.793600     1XA   0  0.00000  0.00000 UNCH H2B    29
  41    25 1     0 0     0 0     0 0     0 0     0 0   -9.644940   -0.629801   16.267200     1XA   0  0.10000  0.10000 UNCH H4A    30
  41    25 1     0 0     0 0     0 0     0 0     0 0   -9.650830   -2.445930   16.290300     1XA   0  0.10000  0.10000 UNCH H5A    31
  16    27 1    33 1     0 0     0 0     0 0     0 0   -8.266140   -4.908570   17.148300     1XA   0 -0.29600 -0.29600 UNCH O2B    32
   3    27 1    32 1    35 1    36 1     0 0     0 0   -7.217220   -5.848790   16.868999     1XA   0 -0.05200 -0.05200 UNCH C4B    33
  41    27 1     0 0     0 0     0 0     0 0     0 0   -8.824980   -6.763260   18.117001     1XA   0  0.10000  0.10000 UNCH H3B    34
  41    33 1     0 0     0 0     0 0     0 0     0 0   -6.464010   -5.994520   17.633699     1XA   0  0.10000  0.10000 UNCH H4B    35
  41    33 1     0 0     0 0     0 0     0 0     0 0   -6.832480   -5.890060   15.858300     1XA   0  0.10000  0.10000 UNCH H5B    36
   31    [CIVLAU02,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     4 1     5 1    18 1     0 0     0 0   -9.059780   -3.575140   15.390900     1XA   0  0.00000  0.00000 UNCH C1      1
   3     1 1     3 1    10 1    19 1     0 0     0 0   -7.559340   -3.179370   15.076600     1XA   0  0.05300  0.05300 UNCH C2      2
   3     2 1     4 1     5 1    20 1     0 0     0 0   -7.612880   -4.731710   14.772400     1XA   0  0.00000  0.00000 UNCH C3      3
   3     1 1     3 1    14 1    21 1     0 0     0 0   -8.407210   -4.807330   16.139900     1XA   0  0.05300  0.05300 UNCH C4      4
   3     1 1     3 1     6 1     9 1     0 0     0 0   -9.000790   -4.454690   14.090500     1XA   0  0.51580  0.51580 UNCH C5      5
  16     5 1     7 1     0 0     0 0     0 0     0 0   -9.007490   -3.769530   12.817900     1XA   0 -0.53790 -0.53790 UNCH O1      6
   3     6 1     8 1    22 1    23 1     0 0     0 0   -9.703680   -4.603620   11.885300     1XA   0  0.28000  0.28000 UNCH C6      7
   3     7 1     9 1    24 1    25 1     0 0     0 0  -10.664800   -5.378890   12.765300     1XA   0  0.28000  0.28000 UNCH C7      8
  16     5 1     8 1     0 0     0 0     0 0     0 0   -9.923620   -5.561290   13.976700     1XA   0 -0.53790 -0.53790 UNCH O2      9
   2     2 1    11 2    12 1     0 0     0 0     0 0   -7.200410   -2.175720   13.964500     1XA   0  0.66700  0.66700 UNCH C8     10
  15    10 2     0 0     0 0     0 0     0 0     0 0   -6.234530   -2.279870   13.209700     1XA   0 -0.57000 -0.57000 UNCH O3     11
  16    10 1    13 1     0 0     0 0     0 0     0 0   -8.068700   -1.119960   13.941400     1XA   0 -0.43000 -0.43000 UNCH O4     12
   3    12 1    26 1    27 1    28 1     0 0     0 0   -7.806690   -0.172598   12.906100     1XA   0  0.28000  0.28000 UNCH C9     13
   2     4 1    15 2    16 1     0 0     0 0     0 0   -9.258740   -6.034320   16.517300     1XA   0  0.66700  0.66700 UNCH C10    14
  15    14 2     0 0     0 0     0 0     0 0     0 0  -10.345400   -5.984940   17.091900     1XA   0 -0.57000 -0.57000 UNCH O5     15
  16    14 1    17 1     0 0     0 0     0 0     0 0   -8.637630   -7.202160   16.171600     1XA   0 -0.43000 -0.43000 UNCH O6     16
   3    16 1    29 1    30 1    31 1     0 0     0 0   -9.396790   -8.374920   16.465401     1XA   0  0.28000  0.28000 UNCH C11    17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.850030   -2.932380   15.747200     1XA   0  0.00000  0.00000 UNCH H1     18
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.964200   -2.913930   15.965000     1XA   0  0.00000  0.00000 UNCH H2     19
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.803600   -5.365840   14.444500     1XA   0  0.00000  0.00000 UNCH H3     20
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.812670   -4.533370   17.026100     1XA   0  0.00000  0.00000 UNCH H4     21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.970750   -5.263330   11.410200     1XA   0  0.00000  0.00000 UNCH H5     22
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.209800   -4.001990   11.126700     1XA   0  0.00000  0.00000 UNCH H6     23
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.954400   -6.341290   12.337000     1XA   0  0.00000  0.00000 UNCH H7     24
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.558000   -4.791830   13.001400     1XA   0  0.00000  0.00000 UNCH H8     25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.863160   -0.650957   11.923200     1XA   0  0.00000  0.00000 UNCH H9     26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.574510    0.604376   12.956200     1XA   0  0.00000  0.00000 UNCH H10    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.829270    0.296566   13.055400     1XA   0  0.00000  0.00000 UNCH H11    28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.827740   -9.242020   16.118900     1XA   0  0.00000  0.00000 UNCH H12    29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.550580   -8.470650   17.544701     1XA   0  0.00000  0.00000 UNCH H13    30
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.354500   -8.356370   15.935600     1XA   0  0.00000  0.00000 UNCH H14    31
   21    [CIXWAH,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     8 1    12 1     0 0     0 0     0 0     0 0   -7.810720   -3.784530   12.550000     1XA   0 -0.68000 -0.68000 CIXR O1      1
  16    10 1    11 1     0 0     0 0     0 0     0 0  -10.166800   -2.804550   14.083900     1XA   0 -0.43000 -0.43000 CIXR O2      2
  15    11 2     0 0     0 0     0 0     0 0     0 0  -11.347400   -3.476340   12.278800     1XA   0 -0.57000 -0.57000 CIXR O3      3
  16     6 1    11 1     0 0     0 0     0 0     0 0  -10.333100   -5.057870   13.538500     1XA   0 -0.43000 -0.43000 CIXR O4      4
   3     6 1    10 1    13 1    14 1     0 0     0 0   -9.719230   -4.455020   15.782800     1XA   0  0.00000  0.00000 CIXR C1      5
   3     4 1     5 1     7 1    15 1     0 0     0 0   -9.497180   -5.422730   14.647300     1XA   0  0.28000  0.28000 CIXR C2      6
   3     6 1     8 1    16 1    17 1     0 0     0 0   -8.022300   -5.488480   14.227800     1XA   0  0.00000  0.00000 CIXR C3      7
   3     1 1     7 1     9 1    18 1     0 0     0 0   -7.426690   -4.121970   13.877900     1XA   0  0.28000  0.28000 CIXR C4      8
   3     8 1    10 1    19 1    20 1     0 0     0 0   -7.862600   -3.024180   14.851600     1XA   0  0.00000  0.00000 CIXR C5      9
   3     2 1     5 1     9 1    21 1     0 0     0 0   -9.348070   -3.103640   15.224700     1XA   0  0.28000  0.28000 CIXR C6     10
   2     2 1     3 2     4 1     0 0     0 0     0 0  -10.640400   -3.764270   13.235800     1XA   0  0.87000  0.87000 CIXR C7     11
  42     1 1     0 0     0 0     0 0     0 0     0 0   -7.411520   -2.927720   12.318000     1XA   0  0.40000  0.40000 CIXR H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.777600   -4.458240   16.070000     1XA   0  0.00000  0.00000 CIXR H11    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.119370   -4.712200   16.662100     1XA   0  0.00000  0.00000 CIXR H12    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.816750   -6.423070   14.960200     1XA   0  0.00000  0.00000 CIXR H2     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.925450   -6.158080   13.364600     1XA   0  0.00000  0.00000 CIXR H31    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.447310   -5.919580   15.056600     1XA   0  0.00000  0.00000 CIXR H32    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.333400   -4.196450   13.872500     1XA   0  0.00000  0.00000 CIXR H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.656140   -2.041690   14.410700     1XA   0  0.00000  0.00000 CIXR H51    19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.269610   -3.112990   15.770200     1XA   0  0.00000  0.00000 CIXR H52    20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.563670   -2.333490   15.973700     1XA   0  0.00000  0.00000 CIXR H6     21
   14    [CIYNUT,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     4 1     0 0     0 0     0 0     0 0   -9.948040   -6.427090   11.827800     1XA   0  0.44140  0.44140 CHGB S1      1
  15     7 2     0 0     0 0     0 0     0 0     0 0   -9.492870   -6.140310   16.266100     1XA   0 -0.57000 -0.57000 CHGB O1      2
  25     1 1     6 2     0 0     0 0     0 0     0 0   -9.341680   -4.876360   11.718400     1XA   0 -0.50950 -0.50950 CHGB N1      3
  25     1 1     5 2     0 0     0 0     0 0     0 0   -9.903710   -6.636440   13.482700     1XA   0 -0.50950 -0.50950 CHGB N2      4
   2     4 2     6 1     7 1     0 0     0 0     0 0   -9.412010   -5.492510   13.979200     1XA   0  0.20280  0.20280 CHGB C1      5
   2     3 2     5 1     8 1     0 0     0 0     0 0   -9.093480   -4.495000   12.979300     1XA   0  0.20280  0.20280 CHGB C2      6
   2     2 2     5 1     9 1     0 0     0 0     0 0   -9.223100   -5.295500   15.419300     1XA   0  0.74200  0.74200 CHGB C3      7
   2     6 1    10 2    11 1     0 0     0 0     0 0   -8.545000   -3.171900   13.290600     1XA   0  0.74200  0.74200 CHGB C3B     8
   2     7 1    11 1    12 2     0 0     0 0     0 0   -8.674620   -3.972400   15.730600     1XA   0  0.20280  0.20280 CHGB C2B     9
  15     8 2     0 0     0 0     0 0     0 0     0 0   -8.275230   -2.327090   12.443800     1XA   0 -0.57000 -0.57000 CHGB O1B    10
   2     8 1     9 1    13 2     0 0     0 0     0 0   -8.356090   -2.974890   14.730700     1XA   0  0.20280  0.20280 CHGB C1B    11
  25     9 2    14 1     0 0     0 0     0 0     0 0   -8.426420   -3.591040   16.991501     1XA   0 -0.50950 -0.50950 CHGB N1B    12
  25    11 2    14 1     0 0     0 0     0 0     0 0   -7.864390   -1.830960   15.227200     1XA   0 -0.50950 -0.50950 CHGB N2B    13
  49    12 1    13 1     0 0     0 0     0 0     0 0   -7.820060   -2.040310   16.882099     1XA   0  0.44140  0.44140 CHGB S1B    14
   27    [CIZFIA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     5 1     6 1     0 0     0 0     0 0   -8.415270   -1.757570   15.105800     1XA   0  0.35950  0.35950 UNCH S1      1
  16    10 1    11 1     0 0     0 0     0 0     0 0   -9.882030   -5.220230   15.943200     1XA   0 -0.43000 -0.43000 UNCH O8      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -6.924210   -1.631670   15.255300     1XA   0 -0.50000 -0.50000 UNCH O12     3
  15    10 2     0 0     0 0     0 0     0 0     0 0  -10.366600   -3.151000   16.632900     1XA   0 -0.57000 -0.57000 UNCH O13     4
  25     1 1     9 1    10 1     0 0     0 0     0 0   -8.816640   -3.388580   14.935100     1XA   0 -0.41310 -0.41310 UNCH N6      5
   3     1 1     7 1    13 1    15 1     0 0     0 0   -8.766590   -1.312300   13.343500     1XA   0  0.33170  0.33170 UNCH C2      6
   2     6 1     8 2    16 1     0 0     0 0     0 0   -8.199890   -2.326590   12.379200     1XA   0 -0.28820 -0.28820 UNCH C3      7
   2     7 2     9 1    17 1     0 0     0 0     0 0   -7.859100   -3.588630   12.694800     1XA   0 -0.28820 -0.28820 UNCH C4      8
   3     5 1     8 1    12 1    18 1     0 0     0 0   -8.036310   -4.240320   14.051800     1XA   0  0.43830  0.43830 UNCH C5      9
   2     2 1     4 2     5 1     0 0     0 0     0 0   -9.704710   -3.866290   15.884100     1XA   0  0.78000  0.78000 UNCH C7     10
   3     2 1    12 1    14 1    19 1     0 0     0 0   -8.992830   -6.120400   15.265600     1XA   0  0.28000  0.28000 UNCH C9     11
   3     9 1    11 1    20 1    21 1     0 0     0 0   -8.702110   -5.595890   13.877300     1XA   0  0.00000  0.00000 UNCH C10    12
   3     6 1    22 1    23 1    24 1     0 0     0 0  -10.264600   -1.117490   13.142700     1XA   0  0.00000  0.00000 UNCH C11    13
   3    11 1    25 1    26 1    27 1     0 0     0 0   -9.667780   -7.483930   15.215000     1XA   0  0.00000  0.00000 UNCH C14    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.255920   -0.355481   13.185300     1XA   0  0.00000  0.00000 UNCH H2     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.025220   -1.973170   11.365200     1XA   0  0.15000  0.15000 UNCH H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.407060   -4.206850   11.920900     1XA   0  0.15000  0.15000 UNCH H4     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.048390   -4.376180   14.511000     1XA   0  0.00000  0.00000 UNCH H5     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.075900   -6.203770   15.861900     1XA   0  0.00000  0.00000 UNCH H9     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.052890   -6.284080   13.323200     1XA   0  0.00000  0.00000 UNCH H101   20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.638830   -5.488410   13.313200     1XA   0  0.00000  0.00000 UNCH H102   21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.824800   -2.043690   13.314700     1XA   0  0.00000  0.00000 UNCH H111   22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.480500   -0.782381   12.122100     1XA   0  0.00000  0.00000 UNCH H112   23
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.657700   -0.361627   13.831700     1XA   0  0.00000  0.00000 UNCH H113   24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.031380   -8.224990   14.722000     1XA   0  0.00000  0.00000 UNCH H141   25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.893000   -7.835500   16.227699     1XA   0  0.00000  0.00000 UNCH H142   26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.623800   -7.430240   14.682300     1XA   0  0.00000  0.00000 UNCH H143   27
   48    [CIZJAW,48,48,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60    10 1     9 1     8 1     7 1     0 0     0 0   -7.796020   -3.925980   15.262100     1XA   0  0.38700  0.38700 CIZJ SI1     1
  60    15 1    14 1     8 1     7 1     0 0     0 0   -9.840310   -3.948750   13.617200     1XA   0  0.38700  0.38700 CIZJ SI3     2
  60    13 1    12 1    11 1     7 1     0 0     0 0   -7.602290   -1.502120   12.894800     1XA   0  0.35450  0.35450 CIZJ SI20    3
  60    18 1    17 1    16 1     8 1     0 0     0 0   -9.348450   -6.941230   15.140300     1XA   0  0.35450  0.35450 CIZJ SI40    4
  57     7 1     0 0     0 0     0 0     0 0     0 0   -9.419580   -1.463400   15.152900     1XA   0 -0.29000 -0.29000 CIZJ CL2     5
  57     8 1     0 0     0 0     0 0     0 0     0 0  -10.421100   -4.583010   16.440800     1XA   0 -0.29000 -0.29000 CIZJ CL4     6
   3     1 1     2 1     3 1     5 1     0 0     0 0   -8.572110   -2.618650   14.115600     1XA   0 -0.04900 -0.04900 CIZJ C2      7
   3     1 1     2 1     4 1     6 1     0 0     0 0   -9.344260   -5.023810   15.108500     1XA   0 -0.04900 -0.04900 CIZJ C4      8
   3     1 1    21 1    20 1    19 1     0 0     0 0   -6.309080   -4.714980   14.507200     1XA   0 -0.08050 -0.08050 CIZJ C11     9
   3     1 1    24 1    23 1    22 1     0 0     0 0   -7.409670   -3.348560   16.961100     1XA   0 -0.08050 -0.08050 CIZJ C12    10
   3     3 1    27 1    26 1    25 1     0 0     0 0   -6.426490   -0.419994   13.867600     1XA   0 -0.08050 -0.08050 CIZJ C21    11
   3     3 1    30 1    29 1    28 1     0 0     0 0   -6.609700   -2.504710   11.675000     1XA   0 -0.08050 -0.08050 CIZJ C22    12
   3     3 1    33 1    32 1    31 1     0 0     0 0   -8.818710   -0.446638   11.942800     1XA   0 -0.08050 -0.08050 CIZJ C23    13
   3     2 1    36 1    35 1    34 1     0 0     0 0   -9.410490   -4.749520   12.011800     1XA   0 -0.08050 -0.08050 CIZJ C31    14
   3     2 1    39 1    38 1    37 1     0 0     0 0  -11.590300   -3.395120   13.597400     1XA   0 -0.08050 -0.08050 CIZJ C32    15
   3     4 1    42 1    41 1    40 1     0 0     0 0   -8.264930   -7.660580   13.803600     1XA   0 -0.08050 -0.08050 CIZJ C41    16
   3     4 1    45 1    44 1    43 1     0 0     0 0   -8.706070   -7.520610   16.799101     1XA   0 -0.08050 -0.08050 CIZJ C42    17
   3     4 1    48 1    47 1    46 1     0 0     0 0  -11.098300   -7.547250   14.874300     1XA   0 -0.08050 -0.08050 CIZJ C43    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.472820   -4.010100   14.462200     1XA   0  0.00000  0.00000 CIZJ H1     19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.972920   -5.567880   15.105400     1XA   0  0.00000  0.00000 CIZJ H2     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.491700   -5.075520   13.491900     1XA   0  0.00000  0.00000 CIZJ H3     21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.090900   -4.183730   17.593500     1XA   0  0.00000  0.00000 CIZJ H4     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.589800   -2.622850   16.949100     1XA   0  0.00000  0.00000 CIZJ H5     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.253220   -2.869420   17.465700     1XA   0  0.00000  0.00000 CIZJ H6     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.827350    0.197366   13.191200     1XA   0  0.00000  0.00000 CIZJ H7     25
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.964820    0.251243   14.542900     1XA   0  0.00000  0.00000 CIZJ H8     26
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.740260   -1.027220   14.465400     1XA   0  0.00000  0.00000 CIZJ H9     27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.246130   -3.145650   11.061200     1XA   0  0.00000  0.00000 CIZJ H10    28
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.069810   -1.837830   10.994800     1XA   0  0.00000  0.00000 CIZJ H11    29
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.865370   -3.130270   12.172200     1XA   0  0.00000  0.00000 CIZJ H12    30
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.294590    0.169887   11.206100     1XA   0  0.00000  0.00000 CIZJ H13    31
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.541200   -1.069550   11.407200     1XA   0  0.00000  0.00000 CIZJ H14    32
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.372150    0.224431   12.605900     1XA   0  0.00000  0.00000 CIZJ H15    33
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.055100   -5.613340   11.820800     1XA   0  0.00000  0.00000 CIZJ H16    34
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.555010   -4.055560   11.177700     1XA   0  0.00000  0.00000 CIZJ H17    35
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.374830   -5.096490   11.976700     1XA   0  0.00000  0.00000 CIZJ H18    36
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.763800   -2.680470   12.786100     1XA   0  0.00000  0.00000 CIZJ H19    37
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.264900   -4.241360   13.430500     1XA   0  0.00000  0.00000 CIZJ H20    38
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.909200   -2.910130   14.524100     1XA   0  0.00000  0.00000 CIZJ H21    39
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.290250   -8.754260   13.850200     1XA   0  0.00000  0.00000 CIZJ H22    40
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.602950   -7.372010   12.806100     1XA   0  0.00000  0.00000 CIZJ H23    41
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.222190   -7.356640   13.917000     1XA   0  0.00000  0.00000 CIZJ H24    42
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.355130   -7.194310   17.616699     1XA   0  0.00000  0.00000 CIZJ H25    43
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.655950   -8.613410   16.828699     1XA   0  0.00000  0.00000 CIZJ H26    44
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.700330   -7.132620   16.986000     1XA   0  0.00000  0.00000 CIZJ H27    45
  41    18 1     0 0     0 0     0 0     0 0     0 0  -11.123200   -8.640880   14.843600     1XA   0  0.00000  0.00000 CIZJ H28    46
  41    18 1     0 0     0 0     0 0     0 0     0 0  -11.762500   -7.221120   15.679800     1XA   0  0.00000  0.00000 CIZJ H29    47
  41    18 1     0 0     0 0     0 0     0 0     0 0  -11.501300   -7.174950   13.927700     1XA   0  0.00000  0.00000 CIZJ H30    48
   15    [CIZWUD,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     8 1     7 1     2 2     0 0     0 0     0 0   -8.926000   -4.425990   14.497700     1XA   0  0.28200  0.28200 CIZW C2      1
   2     1 2    12 1     3 1     0 0     0 0     0 0   -7.582570   -4.739090   14.676400     1XA   0 -0.15000 -0.15000 CIZW C3      2
   2     2 1    13 1     4 2     0 0     0 0     0 0   -7.123900   -5.952610   14.172900     1XA   0 -0.15000 -0.15000 CIZW C4      3
   2     3 2    14 1     5 1     0 0     0 0     0 0   -8.011280   -6.801090   13.516600     1XA   0 -0.15000 -0.15000 CIZW C5      4
   2     4 1    15 1     7 2     0 0     0 0     0 0   -9.333250   -6.404260   13.386000     1XA   0  0.16000  0.16000 CIZW C6      5
   1    10 3     9 1     0 0     0 0     0 0     0 0  -11.141200   -1.794220   15.282300     1XA   0  0.66310  0.66310 CIZW C7      6
  25     1 1     5 2     0 0     0 0     0 0     0 0   -9.816130   -5.235680   13.860500     1XA   0 -0.62000 -0.62000 CIZW N1      7
  31     1 1    11 1     9 2     0 0     0 0     0 0   -9.472430   -3.151800   15.010100     1XA   0  0.86800  0.86800 CIZW N2      8
  25     6 1     8 2     0 0     0 0     0 0     0 0  -10.708000   -2.958220   14.797600     1XA   0 -0.31300 -0.31300 CIZW N3      9
  24     6 3     0 0     0 0     0 0     0 0     0 0  -11.574800   -0.795501   15.682500     1XA   0 -0.55710 -0.55710 CIZW N4     10
  18     8 1     0 0     0 0     0 0     0 0     0 0   -8.680890   -2.347060   15.620000     1XA   0 -0.63300 -0.63300 CIZW O1     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.905690   -4.063970   15.191300     1XA   0  0.15000  0.15000 CIZW H3     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.080990   -6.235540   14.291300     1XA   0  0.15000  0.15000 CIZW H4     13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.678800   -7.752630   13.114900     1XA   0  0.15000  0.15000 CIZW H5     14
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.058500   -7.036750   12.880700     1XA   0  0.15000  0.15000 CIZW H6     15
   29    [CIZYEP,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1    11 1     0 0     0 0     0 0     0 0   -7.394590   -1.639370   13.068100     1XA   0 -0.33100 -0.33100 UNCH S1      1
   1     3 1    15 3     0 0     0 0     0 0     0 0  -10.227500   -2.496430   12.626400     1XA   0  0.49210  0.49210 UNCH C1      2
   2     2 1     4 2     5 1     0 0     0 0     0 0   -9.493720   -3.267730   13.589300     1XA   0  0.03660  0.03660 UNCH C2      3
   2     1 1     3 2    14 1     0 0     0 0     0 0   -8.177300   -3.033500   13.871700     1XA   0  0.20100  0.20100 UNCH C3      4
   2     3 1     6 2    10 1     0 0     0 0     0 0  -10.276100   -4.321040   14.285600     1XA   0  0.02840  0.02840 UNCH C7      5
   2     5 2     7 1    16 1     0 0     0 0     0 0  -10.476800   -4.264270   15.673600     1XA   0 -0.15000 -0.15000 UNCH C8      6
   2     6 1     8 2    17 1     0 0     0 0     0 0  -11.227900   -5.245690   16.323299     1XA   0 -0.15000 -0.15000 UNCH C9      7
   2     7 2     9 1    18 1     0 0     0 0     0 0  -11.792700   -6.289290   15.592800     1XA   0 -0.15000 -0.15000 UNCH C10     8
   2     8 1    10 2    19 1     0 0     0 0     0 0  -11.609800   -6.352610   14.212600     1XA   0 -0.15000 -0.15000 UNCH C11     9
   2     5 1     9 2    20 1     0 0     0 0     0 0  -10.858400   -5.372530   13.560200     1XA   0 -0.15000 -0.15000 UNCH C12    10
   3     1 1    21 1    22 1    23 1     0 0     0 0   -6.434870   -2.540110   11.827800     1XA   0  0.23000  0.23000 UNCH C4     11
   3    14 1    24 1    25 1    26 1     0 0     0 0   -7.306210   -5.263050   14.642000     1XA   0  0.36910  0.36910 UNCH C5     12
   3    14 1    27 1    28 1    29 1     0 0     0 0   -6.364040   -3.211830   15.603300     1XA   0  0.36910  0.36910 UNCH C6     13
  25     4 1    12 1    13 1     0 0     0 0     0 0   -7.416930   -3.807400   14.777800     1XA   0 -0.83820 -0.83820 UNCH N2     14
  24     2 3     0 0     0 0     0 0     0 0     0 0  -10.841600   -1.911090   11.832500     1XA   0 -0.55710 -0.55710 UNCH N1     15
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.042400   -3.454900   16.257401     1XA   0  0.15000  0.15000 UNCH H8     16
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.374500   -5.192320   17.399099     1XA   0  0.15000  0.15000 UNCH H9     17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.381100   -7.050610   16.098801     1XA   0  0.15000  0.15000 UNCH H10    18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.057600   -7.162580   13.642100     1XA   0  0.15000  0.15000 UNCH H11    19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.732000   -5.438980   12.481400     1XA   0  0.15000  0.15000 UNCH H12    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.095090   -3.127260   11.183500     1XA   0  0.00000  0.00000 UNCH H41    21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.888500   -1.825440   11.206700     1XA   0  0.00000  0.00000 UNCH H42    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.712560   -3.206250   12.307400     1XA   0  0.00000  0.00000 UNCH H43    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.806970   -5.636940   13.743200     1XA   0  0.00000  0.00000 UNCH H51    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.254710   -5.562150   14.563200     1XA   0  0.00000  0.00000 UNCH H52    25
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.737030   -5.756120   15.519000     1XA   0  0.00000  0.00000 UNCH H53    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.667210   -2.229510   15.981500     1XA   0  0.00000  0.00000 UNCH H61    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.160830   -3.841200   16.476999     1XA   0  0.00000  0.00000 UNCH H62    28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.434720   -3.107200   15.033700     1XA   0  0.00000  0.00000 UNCH H63    29
   20    [CIZZUG,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0  -10.060800   -4.033010   14.892600     1XA   0 -0.08000 -0.08000 CIZZ S1      1
   2     1 1     3 2     9 1     0 0     0 0     0 0   -8.446870   -4.119950   14.327600     1XA   0  0.44210  0.44210 CIZZ C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -7.521300   -4.168440   15.266300     1XA   0 -0.56530 -0.56530 CIZZ N3      3
   2     3 1     5 2    15 1     0 0     0 0     0 0   -8.119400   -4.143180   16.514299     1XA   0  0.07720  0.07720 CIZZ C4      4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -9.490100   -4.070770   16.487900     1XA   0  0.12000  0.12000 CIZZ C5      5
  31     5 1     7 1     8 2     0 0     0 0     0 0  -10.368600   -4.028540   17.611700     1XA   0  0.96000  0.96000 CIZZ N6      6
  18     6 1     0 0     0 0     0 0     0 0     0 0  -11.585800   -3.956680   17.405399     1XA   0 -0.52000 -0.52000 CIZZ O7      7
  15     6 2     0 0     0 0     0 0     0 0     0 0   -9.830610   -4.066810   18.726601     1XA   0 -0.52000 -0.52000 CIZZ O8      8
  25     2 1    10 1    13 1     0 0     0 0     0 0   -8.143130   -4.127690   12.984200     1XA   0 -0.42410 -0.42410 CIZZ N9      9
   2     9 1    11 1    14 2     0 0     0 0     0 0   -9.064540   -4.142100   11.930400     1XA   0  0.69000  0.69000 CIZZ C10    10
  25    10 1    12 1    16 1     0 0     0 0     0 0   -8.339040   -4.187470   10.740000     1XA   0 -0.73010 -0.73010 CIZZ N11    11
   3    11 1    13 1    17 1    18 1     0 0     0 0   -6.947660   -3.945830   10.985700     1XA   0  0.30010  0.30010 CIZZ C12    12
   3     9 1    12 1    19 1    20 1     0 0     0 0   -6.794180   -4.225560   12.470900     1XA   0  0.30010  0.30010 CIZZ C13    13
  15    10 2     0 0     0 0     0 0     0 0     0 0  -10.282600   -4.107960   11.941000     1XA   0 -0.57000 -0.57000 CIZZ O14    14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.498840   -4.179470   17.402800     1XA   0  0.15000  0.15000 CIZZ H4     15
  43    11 1     0 0     0 0     0 0     0 0     0 0   -8.826730   -4.006020    9.871520     1XA   0  0.37000  0.37000 CIZZ H11    16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.327980   -4.588300   10.355800     1XA   0  0.00000  0.00000 CIZZ H121   17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.743520   -2.895610   10.753300     1XA   0  0.00000  0.00000 CIZZ H122   18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.433410   -5.245420   12.645900     1XA   0  0.00000  0.00000 CIZZ H131   19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.125940   -3.508860   12.958200     1XA   0  0.00000  0.00000 CIZZ H132   20
   25    [COBKIN01,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1    13 1     0 0     0 0     0 0     0 0  -10.273300   -4.618240   13.894000     1XA   0 -0.18000 -0.18000 UNCH O1      1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -6.458460   -7.365050   14.761000     1XA   0 -0.57000 -0.57000 UNCH O2      2
  16    10 1    11 1     0 0     0 0     0 0     0 0   -7.482810   -3.842370   14.976100     1XA   0 -0.43000 -0.43000 UNCH O3      3
  15    10 2     0 0     0 0     0 0     0 0     0 0   -8.556180   -4.940920   16.693899     1XA   0 -0.57000 -0.57000 UNCH O4      4
  26     1 1     7 1     8 1     0 0     0 0     0 0   -9.486980   -5.802490   13.564800     1XA   0 -0.41600 -0.41600 UNCH N1      5
  25     9 1    14 1    15 1     0 0     0 0     0 0   -6.961570   -6.612630   12.684400     1XA   0 -0.80000 -0.80000 UNCH N2      6
   3     5 1     8 1     9 1    10 1     0 0     0 0   -8.380920   -5.986350   14.560800     1XA   0  0.15800  0.15800 UNCH C1      7
   3     5 1     7 1    16 1    17 1     0 0     0 0   -9.682080   -6.768050   14.634100     1XA   0 -0.04200 -0.04200 UNCH C2      8
   2     2 2     6 1     7 1     0 0     0 0     0 0   -7.188400   -6.706790   14.030700     1XA   0  0.63000  0.63000 UNCH C3      9
   2     3 1     4 2     7 1     0 0     0 0     0 0   -8.155530   -4.888680   15.537600     1XA   0  0.72000  0.72000 UNCH C4     10
   3     3 1    12 1    21 1    22 1     0 0     0 0   -7.246890   -2.723780   15.841000     1XA   0  0.28000  0.28000 UNCH C5     11
   3    11 1    23 1    24 1    25 1     0 0     0 0   -8.436280   -1.782190   15.808800     1XA   0  0.00000  0.00000 UNCH C6     12
   3     1 1    18 1    19 1    20 1     0 0     0 0  -10.488900   -3.884050   12.694500     1XA   0  0.28000  0.28000 UNCH C7     13
  43     6 1     0 0     0 0     0 0     0 0     0 0   -7.682500   -6.227340   12.086900     1XA   0  0.37000  0.37000 UNCH H1     14
  43     6 1     0 0     0 0     0 0     0 0     0 0   -6.242580   -7.197850   12.282900     1XA   0  0.37000  0.37000 UNCH H2     15
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.389400   -6.526360   15.419300     1XA   0  0.10000  0.10000 UNCH H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.668210   -7.812110   14.346500     1XA   0  0.10000  0.10000 UNCH H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.534290   -3.563860   12.264600     1XA   0  0.00000  0.00000 UNCH H5     18
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.048900   -4.485810   11.971500     1XA   0  0.00000  0.00000 UNCH H6     19
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.076400   -2.994670   12.938000     1XA   0  0.00000  0.00000 UNCH H7     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.018390   -3.048310   16.862600     1XA   0  0.00000  0.00000 UNCH H8     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.358860   -2.207550   15.461900     1XA   0  0.00000  0.00000 UNCH H9     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.650040   -1.468080   14.781800     1XA   0  0.00000  0.00000 UNCH H10    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.244700   -0.894038   16.417400     1XA   0  0.00000  0.00000 UNCH H11    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.338390   -2.275530   16.184299     1XA   0  0.00000  0.00000 UNCH H12    25
   22    [COCXUN,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    14 2     9 1     2 1     0 0     0 0     0 0   -9.839570   -3.386410   13.417200     1XA   0  0.34940  0.34940 COCX C1      1
   2     1 1    17 1     3 2     0 0     0 0     0 0   -8.482430   -3.807500   12.971600     1XA   0 -0.13560 -0.13560 COCX C2      2
   2     2 2    18 1     4 1     0 0     0 0     0 0   -7.645960   -4.496810   13.750500     1XA   0 -0.13560 -0.13560 COCX C3      3
   2     3 1    16 2    10 1     0 0     0 0     0 0   -7.990440   -4.910220   15.139100     1XA   0  0.34940  0.34940 COCX C4      4
   2    19 1    10 1     6 2     0 0     0 0     0 0   -9.742010   -4.858910   16.920700     1XA   0 -0.15000 -0.15000 COCX C5      5
   2     5 2    20 1     7 1     0 0     0 0     0 0  -11.000700   -4.496020   17.401800     1XA   0 -0.15000 -0.15000 COCX C6      6
   2     6 1    21 1     8 2     0 0     0 0     0 0  -11.872200   -3.777850   16.590300     1XA   0 -0.15000 -0.15000 COCX C7      7
   2     7 2    22 1     9 1     0 0     0 0     0 0  -11.485200   -3.422390   15.297500     1XA   0 -0.15000 -0.15000 COCX C8      8
   2     1 1     8 1    10 2     0 0     0 0     0 0  -10.219100   -3.783310   14.803500     1XA   0  0.08620  0.08620 COCX C9      9
   2     4 1     5 1     9 2     0 0     0 0     0 0   -9.342760   -4.505500   15.619600     1XA   0  0.08620  0.08620 COCX C10    10
   1    14 1    13 3     0 0     0 0     0 0     0 0  -10.389100   -2.344820   11.462200     1XA   0  0.66310  0.66310 COCX C11    11
   1    16 1    15 3     0 0     0 0     0 0     0 0   -6.004150   -5.958290   15.545400     1XA   0  0.66310  0.66310 COCX C12    12
  24    11 3     0 0     0 0     0 0     0 0     0 0  -10.098400   -2.034330   10.384600     1XA   0 -0.55710 -0.55710 COCX N1     13
  25     1 2    11 1     0 0     0 0     0 0     0 0  -10.695600   -2.717260   12.709000     1XA   0 -0.55600 -0.55600 COCX N2     14
  24    12 3     0 0     0 0     0 0     0 0     0 0   -4.952620   -6.274840   15.176300     1XA   0 -0.55710 -0.55710 COCX N3     15
  25     4 2    12 1     0 0     0 0     0 0     0 0   -7.222930   -5.578970   15.942700     1XA   0 -0.55600 -0.55600 COCX N4     16
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.164050   -3.539810   11.968700     1XA   0  0.15000  0.15000 COCX H2     17
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.670810   -4.770340   13.359200     1XA   0  0.15000  0.15000 COCX H3     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.077800   -5.420860   17.575001     1XA   0  0.15000  0.15000 COCX H5     19
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.298800   -4.774930   18.410200     1XA   0  0.15000  0.15000 COCX H6     20
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.854300   -3.493160   16.961800     1XA   0  0.15000  0.15000 COCX H7     21
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.185000   -2.860280   14.681600     1XA   0  0.15000  0.15000 COCX H8     22
   23    [COGDEH,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     7 2     2 1     0 0     0 0     0 0     0 0   -9.846970   -5.911410   17.778601     1XA   0 -0.33810 -0.33810 COGD N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -8.830980   -6.165990   18.672199     1XA   0  0.00000  0.00000 COGD N2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -7.663320   -5.738990   18.209600     1XA   0 -0.41800 -0.41800 COGD N3      3
  25     3 1     7 1     5 1     0 0     0 0     0 0   -7.934400   -5.207730   17.012100     1XA   0  0.77160  0.77160 COGD N4      4
  25     4 1     8 2     0 0     0 0     0 0     0 0   -6.982520   -4.660270   16.222300     1XA   0 -0.65200 -0.65200 COGD N5      5
  25     9 2     7 1     0 0     0 0     0 0     0 0   -9.825340   -4.847380   15.583700     1XA   0 -0.57600 -0.57600 COGD N6      6
   2     1 2     4 1     6 1     0 0     0 0     0 0   -9.290110   -5.314750   16.744400     1XA   0  0.31250  0.31250 COGD C1      7
   2     5 2    10 1     9 1     0 0     0 0     0 0   -7.479590   -4.208240   15.107200     1XA   0  0.43560  0.43560 COGD C2      8
   2     6 2     8 1    13 1     0 0     0 0     0 0   -8.972110   -4.301710   14.762100     1XA   0  0.36380  0.36380 COGD C3      9
   2     8 1    18 1    11 2     0 0     0 0     0 0   -6.585580   -3.573590   14.116000     1XA   0 -0.13560 -0.13560 COGD C4     10
   2    10 2    19 1    12 1     0 0     0 0     0 0   -7.060160   -3.098160   12.960600     1XA   0 -0.17840 -0.17840 COGD C5     11
   2    11 1    14 1    13 2     0 0     0 0     0 0   -8.476900   -3.171920   12.602000     1XA   0  0.02840  0.02840 COGD C6     12
   2     9 1    12 2    17 1     0 0     0 0     0 0   -9.419180   -3.751470   13.461700     1XA   0  0.08620  0.08620 COGD C7     13
   2    12 1    20 1    15 2     0 0     0 0     0 0   -8.908110   -2.653710   11.373700     1XA   0 -0.15000 -0.15000 COGD C8     14
   2    14 2    21 1    16 1     0 0     0 0     0 0  -10.256500   -2.714210   11.012400     1XA   0 -0.15000 -0.15000 COGD C9     15
   2    15 1    22 1    17 2     0 0     0 0     0 0  -11.186800   -3.292310   11.873300     1XA   0 -0.15000 -0.15000 COGD C10    16
   2    13 1    16 2    23 1     0 0     0 0     0 0  -10.771400   -3.811830   13.098700     1XA   0 -0.15000 -0.15000 COGD C11    17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.532910   -3.513110   14.370700     1XA   0  0.15000  0.15000 COGD H4     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.378990   -2.636330   12.250400     1XA   0  0.15000  0.15000 COGD H5     19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.202100   -2.196920   10.682900     1XA   0  0.15000  0.15000 COGD H8     20
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.581400   -2.309060   10.056400     1XA   0  0.15000  0.15000 COGD H9     21
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.236300   -3.338940   11.591100     1XA   0  0.15000  0.15000 COGD H10    22
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.507100   -4.261090   13.763200     1XA   0  0.15000  0.15000 COGD H11    23
   18    [COGYAY,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     5 1     0 0     0 0     0 0     0 0     0 0   -7.502230   -1.029240   11.623000     1XA   0 -0.12300 -0.12300 COGH CL1     1
  25     3 1     6 2     0 0     0 0     0 0     0 0  -10.070600   -3.688130   12.775700     1XA   0 -0.70680 -0.70680 COGH N1      2
  25     2 1     4 1     7 1     0 0     0 0     0 0   -8.995370   -3.813310   13.609100     1XA   0  0.85900  0.85900 COGH N2      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -7.960510   -2.959740   13.376100     1XA   0 -0.70680 -0.70680 COGH N3      4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -8.410550   -2.258410   12.337600     1XA   0  0.41180  0.41180 COGH C4      5
   2     2 2     5 1    13 1     0 0     0 0     0 0   -9.684330   -2.694490   11.971300     1XA   0  0.13880  0.13880 COGH C5      6
   2     3 1     8 2    12 1     0 0     0 0     0 0   -8.959540   -4.773930   14.653400     1XA   0 -0.02300 -0.02300 COGH C6      7
   2     7 2     9 1    14 1     0 0     0 0     0 0   -7.834120   -4.866860   15.485200     1XA   0 -0.15000 -0.15000 COGH C7      8
   2     8 1    10 2    15 1     0 0     0 0     0 0   -7.803020   -5.813390   16.511400     1XA   0 -0.15000 -0.15000 COGH C8      9
   2     9 2    11 1    16 1     0 0     0 0     0 0   -8.888720   -6.666060   16.710400     1XA   0 -0.15000 -0.15000 COGH C9     10
   2    10 1    12 2    17 1     0 0     0 0     0 0  -10.009700   -6.576710   15.885200     1XA   0 -0.15000 -0.15000 COGH C10    11
   2     7 1    11 2    18 1     0 0     0 0     0 0  -10.049200   -5.633100   14.856600     1XA   0 -0.15000 -0.15000 COGH C11    12
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.334500   -2.348960   11.180500     1XA   0  0.15000  0.15000 COGH H1     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.976210   -4.211330   15.347400     1XA   0  0.15000  0.15000 COGH H2     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.930500   -5.885320   17.156300     1XA   0  0.15000  0.15000 COGH H3     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.861130   -7.401900   17.510401     1XA   0  0.15000  0.15000 COGH H4     16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.854500   -7.242780   16.042700     1XA   0  0.15000  0.15000 COGH H5     17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.933400   -5.580030   14.224200     1XA   0  0.15000  0.15000 COGH H6     18
   15    [COHKOZ,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     8 1     0 0     0 0     0 0     0 0   -9.299190   -2.292830   14.061700     1XA   0  0.18070  0.18070 UNCH S1      1
  16    10 1    11 1     0 0     0 0     0 0     0 0  -10.658300   -4.078080   15.991200     1XA   0 -0.43000 -0.43000 UNCH O9      2
  25     1 1     7 2     0 0     0 0     0 0     0 0   -8.107840   -2.163380   12.893100     1XA   0 -0.50950 -0.50950 UNCH N2      3
  25     7 1     8 2     0 0     0 0     0 0     0 0   -7.994410   -4.416540   13.606800     1XA   0 -0.56530 -0.56530 UNCH N4      4
  24     9 3     0 0     0 0     0 0     0 0     0 0   -5.603340   -3.770730   11.120800     1XA   0 -0.55710 -0.55710 UNCH N7      5
  25    10 2    12 1     0 0     0 0     0 0     0 0   -9.430870   -6.000820   15.536000     1XA   0 -0.85000 -0.85000 UNCH N11     6
   2     3 2     4 1     9 1     0 0     0 0     0 0   -7.545160   -3.371400   12.803300     1XA   0  0.53500  0.53500 UNCH C3      7
   2     1 1     4 2    10 1     0 0     0 0     0 0   -8.975070   -3.946360   14.358800     1XA   0  0.29310  0.29310 UNCH C5      8
   1     5 3     7 1     0 0     0 0     0 0     0 0   -6.472210   -3.585780   11.871400     1XA   0  0.53810  0.53810 UNCH C6      9
   2     2 1     6 2     8 1     0 0     0 0     0 0   -9.687110   -4.751730   15.322300     1XA   0  0.68500  0.68500 UNCH C8     10
   3     2 1    13 1    14 1    15 1     0 0     0 0  -11.392400   -4.836880   16.958599     1XA   0  0.28000  0.28000 UNCH C10    11
  43     6 1     0 0     0 0     0 0     0 0     0 0   -8.659520   -6.279860   14.911500     1XA   0  0.40000  0.40000 UNCH H11    12
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.132800   -4.173140   17.413799     1XA   0  0.00000  0.00000 UNCH H101   13
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.921700   -5.664370   16.476101     1XA   0  0.00000  0.00000 UNCH H102   14
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.726000   -5.201810   17.746300     1XA   0  0.00000  0.00000 UNCH H103   15
   23    [COJFIQ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    13 1     6 2     2 1     0 0     0 0     0 0   -8.808110   -5.574820   13.642900     1XA   0 -0.17900 -0.17900 COJF N1      1
   2     1 1    23 1     3 2     0 0     0 0     0 0   -7.626280   -6.094000   14.012800     1XA   0  0.52100  0.52100 COJF C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -6.708960   -5.467550   14.780900     1XA   0 -0.57900 -0.57900 COJF N3      3
   2     3 1    10 1     5 2     0 0     0 0     0 0   -7.123810   -4.214030   15.131700     1XA   0  0.61900  0.61900 COJF C4      4
   2     4 2     8 1     6 1     0 0     0 0     0 0   -8.332620   -3.624480   14.777400     1XA   0  0.30900  0.30900 COJF C5      5
   2     1 2     5 1     7 1     0 0     0 0     0 0   -9.255770   -4.347670   13.991300     1XA   0  0.50200  0.50200 COJF C6      6
  25     6 1    12 1    11 1     0 0     0 0     0 0  -10.484400   -3.958020   13.472600     1XA   0 -0.83820 -0.83820 COJF N6      7
  25     5 1    14 1     9 2     0 0     0 0     0 0   -8.299610   -2.364070   15.368700     1XA   0 -0.70000 -0.70000 COJF N7      8
   2     8 2    15 1    10 1     0 0     0 0     0 0   -7.143480   -2.188720   16.033100     1XA   0  0.65000  0.65000 COJF C8      9
  25     4 1     9 1    16 1     0 0     0 0     0 0   -6.438160   -3.312400   15.886600     1XA   0 -0.70000 -0.70000 COJF N9     10
   3     7 1    19 1    18 1    17 1     0 0     0 0  -11.639700   -4.721060   13.979500     1XA   0  0.36910  0.36910 COJF C10    11
   3     7 1    22 1    21 1    20 1     0 0     0 0  -10.754200   -2.522620   13.328200     1XA   0  0.36910  0.36910 COJF C11    12
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.406480   -6.114120   13.015300     1XA   0  0.45700  0.45700 COJF H1     13
  43     8 1     0 0     0 0     0 0     0 0     0 0   -9.029130   -1.652690   15.337500     1XA   0  0.45000  0.45000 COJF H7     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.845330   -1.302680   16.585699     1XA   0  0.15000  0.15000 COJF H8     15
  43    10 1     0 0     0 0     0 0     0 0     0 0   -5.513770   -3.480760   16.281099     1XA   0  0.45000  0.45000 COJF H9     16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.810500   -4.505740   15.040300     1XA   0  0.00000  0.00000 COJF H10    17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.544300   -4.454760   13.422100     1XA   0  0.00000  0.00000 COJF H11    18
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.491500   -5.799420   13.858000     1XA   0  0.00000  0.00000 COJF H12    19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.906400   -2.006720   12.864200     1XA   0  0.00000  0.00000 COJF H13    20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.620100   -2.369500   12.674800     1XA   0  0.00000  0.00000 COJF H14    21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.974200   -2.061380   14.296800     1XA   0  0.00000  0.00000 COJF H15    22
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.386460   -7.093240   13.653800     1XA   0  0.15000  0.15000 COJF H2     23
   25    [COKDEL,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 1     4 1     0 0     0 0     0 0   -9.414220   -2.574950   12.872700     1XA   0  0.35850  0.35850 COKD S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -8.040210   -2.579930   12.271500     1XA   0 -0.50000 -0.50000 COKD O1      2
  16     1 1     5 1     0 0     0 0     0 0     0 0   -9.431500   -3.697220   14.028600     1XA   0 -0.33200 -0.33200 COKD O2      3
   3     1 1    14 1    15 1    16 1     0 0     0 0  -10.488600   -3.542960   11.784700     1XA   0  0.19350  0.19350 COKD C1      4
   3     3 1     6 1     8 1    12 1     0 0     0 0   -8.556850   -3.455790   15.137700     1XA   0  0.48000  0.48000 COKD C2      5
   1     5 1     7 3     0 0     0 0     0 0     0 0   -9.330160   -2.780270   16.204599     1XA   0 -0.20000 -0.20000 COKD C3      6
   1     6 3    13 1     0 0     0 0     0 0     0 0   -9.959630   -2.222580   17.062599     1XA   0 -0.17700 -0.17700 COKD C4      7
   3     5 1     9 1    10 1    11 1     0 0     0 0   -7.947860   -4.817000   15.604500     1XA   0  0.00000  0.00000 COKD C5      8
   3     8 1    17 1    18 1    19 1     0 0     0 0   -7.146070   -5.435500   14.437900     1XA   0  0.00000  0.00000 COKD C6      9
   3     8 1    20 1    21 1    22 1     0 0     0 0   -6.982900   -4.607460   16.788099     1XA   0  0.00000  0.00000 COKD C7     10
   3     8 1    23 1    24 1    25 1     0 0     0 0   -9.038910   -5.826640   16.014799     1XA   0  0.00000  0.00000 COKD C8     11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.723700   -2.799620   14.846900     1XA   0  0.00000  0.00000 COKD H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.518000   -1.728400   17.824100     1XA   0  0.17700  0.17700 COKD H4     13
  41     4 1     0 0     0 0     0 0     0 0     0 0  -11.466200   -3.665040   12.257100     1XA   0  0.00000  0.00000 COKD H11    14
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.605100   -3.006120   10.840500     1XA   0  0.00000  0.00000 COKD H12    15
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.039400   -4.521120   11.595600     1XA   0  0.00000  0.00000 COKD H13    16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.661890   -6.370620   14.742100     1XA   0  0.00000  0.00000 COKD H61    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.789410   -5.664790   13.581300     1XA   0  0.00000  0.00000 COKD H62    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.360980   -4.752530   14.094300     1XA   0  0.00000  0.00000 COKD H63    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.504600   -4.242170   17.678900     1XA   0  0.00000  0.00000 COKD H71    20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.488980   -5.546060   17.064899     1XA   0  0.00000  0.00000 COKD H72    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.200150   -3.883590   16.535101     1XA   0  0.00000  0.00000 COKD H73    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.736760   -6.021740   15.193300     1XA   0  0.00000  0.00000 COKD H81    23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.595350   -6.786980   16.302601     1XA   0  0.00000  0.00000 COKD H82    24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.619720   -5.468870   16.871401     1XA   0  0.00000  0.00000 COKD H83    25
   27    [COKROJ,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.775500   -6.957580   14.097100     1XA   0  0.15000  0.15000 CHGB H1      1
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.056400   -7.576330   10.765700     1XA   0  0.00000  0.00000 CHGB H2      2
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.539650   -8.951670   11.761300     1XA   0  0.00000  0.00000 CHGB H3      3
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.244800   -8.472820   11.725900     1XA   0  0.00000  0.00000 CHGB H4      4
  41    19 1     0 0     0 0     0 0     0 0     0 0   -6.832210   -3.772990   15.016600     1XA   0  0.15000  0.15000 CHGB H5      5
  41    20 1     0 0     0 0     0 0     0 0     0 0   -6.131750   -1.875990   13.594400     1XA   0  0.15000  0.15000 CHGB H6      6
  41    22 1     0 0     0 0     0 0     0 0     0 0   -9.904580    0.067409   14.341800     1XA   0  0.15000  0.15000 CHGB H7      7
  41    23 1     0 0     0 0     0 0     0 0     0 0  -10.593200   -1.836810   15.765500     1XA   0  0.15000  0.15000 CHGB H8      8
  43    24 1     0 0     0 0     0 0     0 0     0 0   -6.564390    0.420795   12.983200     1XA   0  0.40000  0.40000 CHGB H9      9
  43    24 1     0 0     0 0     0 0     0 0     0 0   -8.035660    1.190730   13.287600     1XA   0  0.40000  0.40000 CHGB H10    10
  16    15 1    12 1     0 0     0 0     0 0     0 0   -8.734250   -6.650940   12.939100     1XA   0 -0.01910 -0.01910 CHGB O1     11
  25    11 1    13 2     0 0     0 0     0 0     0 0   -8.670900   -5.827610   14.045800     1XA   0 -0.40970 -0.40970 CHGB N1     12
   2    12 2    17 1    14 1     0 0     0 0     0 0   -9.880310   -5.871060   14.616900     1XA   0 -0.01720 -0.01720 CHGB C1     13
   2     1 1    13 1    15 2     0 0     0 0     0 0  -10.744100   -6.722400   13.885300     1XA   0 -0.15000 -0.15000 CHGB C2     14
   2    11 1    14 2    16 1     0 0     0 0     0 0   -9.978630   -7.186020   12.846400     1XA   0 -0.04000 -0.04000 CHGB C3     15
   3     2 1     3 1     4 1    15 1     0 0     0 0  -10.218000   -8.094170   11.716100     1XA   0  0.18000  0.18000 CHGB C4     16
 201    13 1    27 1     0 0     0 0     0 0     0 0  -10.272600   -5.193870   15.747900     1XA   0 -0.23410 -0.23410 CHGB N2     17
   2    27 1    23 1    19 2     0 0     0 0     0 0   -8.745640   -2.905450   15.481800     1XA   0 -0.00900 -0.00900 CHGB C5     18
   2     5 1    18 2    20 1     0 0     0 0     0 0   -7.487650   -2.916600   14.883100     1XA   0 -0.15000 -0.15000 CHGB C6     19
   2     6 1    19 1    21 2     0 0     0 0     0 0   -7.097300   -1.835930   14.088100     1XA   0 -0.15000 -0.15000 CHGB C7     20
   2    20 2    24 1    22 1     0 0     0 0     0 0   -7.931050   -0.721566   13.938300     1XA   0  0.10000  0.10000 CHGB C8     21
   2     7 1    21 1    23 2     0 0     0 0     0 0   -9.211200   -0.751342   14.503800     1XA   0 -0.15000 -0.15000 CHGB C9     22
   2     8 1    18 1    22 2     0 0     0 0     0 0   -9.613790   -1.828770   15.296900     1XA   0 -0.15000 -0.15000 CHGB C10    23
  25     9 1    10 1    21 1     0 0     0 0     0 0   -7.570480    0.317809   13.063800     1XA   0 -0.90000 -0.90000 CHGB N3     24
  15    27 2     0 0     0 0     0 0     0 0     0 0   -9.907730   -3.536650   17.651400     1XA   0 -0.65000 -0.65000 CHGB O2     25
  15    27 2     0 0     0 0     0 0     0 0     0 0   -7.990140   -4.882980   16.966499     1XA   0 -0.65000 -0.65000 CHGB O3     26
  49    17 1    18 1    25 2    26 2     0 0     0 0   -9.258190   -4.273840   16.561501     1XA   0  0.84910  0.84910 CHGB S1     27
   44    [COLZUY,44,44,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     9 1     7 1     4 1     0 0     0 0     0 0  -10.144300   -5.921520   13.972300     1XA   0  0.05510  0.05510 COLZ P1      1
   3    20 1    19 1     8 1     3 1     0 0     0 0   -7.470820   -6.306590   15.589100     1XA   0  0.00000  0.00000 COLZ C1      2
   3     2 1    22 1    21 1     4 1     0 0     0 0   -7.460760   -6.372010   14.056200     1XA   0  0.27000  0.27000 COLZ C2      3
  26     1 1     3 1     5 1     0 0     0 0     0 0   -8.569400   -5.635900   13.468700     1XA   0 -0.65100 -0.65100 COLZ N1      4
   3     4 1    24 1    23 1     6 1     0 0     0 0   -8.297090   -4.947110   12.209900     1XA   0  0.27000  0.27000 COLZ C3      5
   3     5 1    26 1    25 1    10 1     0 0     0 0   -7.366390   -3.697860   12.290700     1XA   0  0.27000  0.27000 COLZ C4      6
  26     1 1    11 1     8 1     0 0     0 0     0 0   -9.992680   -5.993230   15.657200     1XA   0 -0.65100 -0.65100 COLZ N2      7
   3     2 1     7 1    28 1    27 1     0 0     0 0   -8.821860   -6.683210   16.208500     1XA   0  0.27000  0.27000 COLZ C5      8
   3     1 1    31 1    30 1    29 1     0 0     0 0  -10.375000   -7.683350   13.536300     1XA   0  0.16690  0.16690 COLZ C6      9
  26     6 1    13 1    12 1     0 0     0 0     0 0   -7.775700   -2.499780   13.052700     1XA   0 -0.65100 -0.65100 COLZ N2B    10
   3     7 1    33 1    32 1    14 1     0 0     0 0  -10.402000   -4.795160   16.419100     1XA   0  0.27000  0.27000 COLZ C4B    11
  53    10 1    16 1    15 1     0 0     0 0     0 0   -7.624070   -2.571500   14.737600     1XA   0  0.05510  0.05510 COLZ P1B    12
   3    10 1    35 1    34 1    17 1     0 0     0 0   -8.946520   -1.809810   12.501400     1XA   0  0.27000  0.27000 COLZ C5B    13
   3    11 1    37 1    36 1    15 1     0 0     0 0   -9.471290   -3.545910   16.500000     1XA   0  0.27000  0.27000 COLZ C3B    14
  26    12 1    14 1    18 1     0 0     0 0     0 0   -9.198970   -2.857120   15.241200     1XA   0 -0.65100 -0.65100 COLZ N1B    15
   3    12 1    40 1    39 1    38 1     0 0     0 0   -7.393410   -0.809664   15.173600     1XA   0  0.16690  0.16690 COLZ C6B    16
   3    13 1    42 1    41 1    18 1     0 0     0 0  -10.297600   -2.186430   13.120800     1XA   0  0.00000  0.00000 COLZ C1B    17
   3    15 1    17 1    44 1    43 1     0 0     0 0  -10.307600   -2.121010   14.653700     1XA   0  0.27000  0.27000 COLZ C2B    18
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.703340   -6.989010   15.974800     1XA   0  0.00000  0.00000 COLZ H1     19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.174360   -5.308200   15.919900     1XA   0  0.00000  0.00000 COLZ H2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.493890   -5.979650   13.720200     1XA   0  0.00000  0.00000 COLZ H3     21
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.481080   -7.418680   13.727700     1XA   0  0.00000  0.00000 COLZ H4     22
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.841170   -5.663500   11.512400     1XA   0  0.00000  0.00000 COLZ H5     23
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.224910   -4.637890   11.711600     1XA   0  0.00000  0.00000 COLZ H6     24
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.372310   -4.017350   12.632800     1XA   0  0.00000  0.00000 COLZ H7     25
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.184920   -3.375760   11.255300     1XA   0  0.00000  0.00000 COLZ H8     26
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.965470   -7.764710   16.083200     1XA   0  0.00000  0.00000 COLZ H9     27
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.765970   -6.543680   17.296000     1XA   0  0.00000  0.00000 COLZ H10    28
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.604840   -8.347620   13.936200     1XA   0  0.00000  0.00000 COLZ H11    29
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.341600   -8.037540   13.908500     1XA   0  0.00000  0.00000 COLZ H12    30
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.380600   -7.802250   12.448000     1XA   0  0.00000  0.00000 COLZ H13    31
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.396100   -4.475670   16.077000     1XA   0  0.00000  0.00000 COLZ H14    32
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.583500   -5.117260   17.454500     1XA   0  0.00000  0.00000 COLZ H15    33
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.802910   -0.728308   12.626700     1XA   0  0.00000  0.00000 COLZ H16    34
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.002410   -1.949340   11.413900     1XA   0  0.00000  0.00000 COLZ H17    35
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.927200   -2.829520   17.197399     1XA   0  0.00000  0.00000 COLZ H18    36
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.543470   -3.855130   16.998301     1XA   0  0.00000  0.00000 COLZ H19    37
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.163540   -0.145399   14.773700     1XA   0  0.00000  0.00000 COLZ H20    38
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.387810   -0.690768   16.261801     1XA   0  0.00000  0.00000 COLZ H21    39
  41    16 1     0 0     0 0     0 0     0 0     0 0   -6.426800   -0.455483   14.801400     1XA   0  0.00000  0.00000 COLZ H22    40
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.065000   -1.504010   12.735100     1XA   0  0.00000  0.00000 COLZ H23    41
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.594000   -3.184820   12.790000     1XA   0  0.00000  0.00000 COLZ H24    42
  41    18 1     0 0     0 0     0 0     0 0     0 0  -11.274500   -2.513370   14.989700     1XA   0  0.00000  0.00000 COLZ H25    43
  41    18 1     0 0     0 0     0 0     0 0     0 0  -10.287300   -1.074340   14.982100     1XA   0  0.00000  0.00000 COLZ H26    44
   23    [COMDIR,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     7 1     0 0     0 0     0 0     0 0     0 0   -6.040920   -6.121890   12.289200     1XA   0 -0.11000 -0.11000 UNCH BR1     1
  58    10 1     0 0     0 0     0 0     0 0     0 0   -8.656900   -1.838740   15.522800     1XA   0 -0.23000 -0.23000 UNCH BR2     2
  15     5 2     0 0     0 0     0 0     0 0     0 0   -9.509070   -2.385030   12.442700     1XA   0 -0.57000 -0.57000 UNCH O1      3
  15     8 2     0 0     0 0     0 0     0 0     0 0   -7.524750   -6.701190   14.902800     1XA   0 -0.57000 -0.57000 UNCH O2      4
   2     3 2     6 1    10 1     0 0     0 0     0 0   -8.964590   -3.232120   13.150300     1XA   0  0.49460  0.49460 UNCH C1      5
   2     5 1     7 2    16 1     0 0     0 0     0 0   -7.889840   -4.040710   12.551000     1XA   0 -0.13560 -0.13560 UNCH C2      6
   2     1 1     6 2     8 1     0 0     0 0     0 0   -7.378830   -5.124510   13.139400     1XA   0  0.12440  0.12440 UNCH C3      7
   2     4 2     7 1     9 1     0 0     0 0     0 0   -7.868400   -5.603090   14.463200     1XA   0  0.49460  0.49460 UNCH C4      8
   3     8 1    10 1    14 1    19 1     0 0     0 0   -8.766390   -4.713510   15.290000     1XA   0  0.06100  0.06100 UNCH C5      9
   3     2 1     5 1     9 1    11 1     0 0     0 0   -9.328300   -3.448070   14.604100     1XA   0  0.29100  0.29100 UNCH C6     10
   3    10 1    12 1    15 1    17 1     0 0     0 0  -10.858500   -3.579240   14.819200     1XA   0  0.13820  0.13820 UNCH C7     11
   2    11 1    13 2    20 1     0 0     0 0     0 0  -11.351600   -4.733910   13.967600     1XA   0 -0.28820 -0.28820 UNCH C8     12
   2    12 2    14 1    21 1     0 0     0 0     0 0  -10.854200   -5.858590   14.501500     1XA   0 -0.28820 -0.28820 UNCH C9     13
   3     9 1    13 1    15 1    18 1     0 0     0 0  -10.057000   -5.461020   15.724800     1XA   0  0.13820  0.13820 UNCH C10    14
   3    11 1    14 1    22 1    23 1     0 0     0 0  -10.926600   -4.285060   16.182800     1XA   0  0.00000  0.00000 UNCH C11    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.558300   -3.710310   11.571700     1XA   0  0.15000  0.15000 UNCH H2     16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.458600   -2.670660   14.743900     1XA   0  0.00000  0.00000 UNCH H7     17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.928990   -6.253870   16.463400     1XA   0  0.00000  0.00000 UNCH H10    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.192270   -4.455500   16.190300     1XA   0  0.00000  0.00000 UNCH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.954800   -4.646670   13.074600     1XA   0  0.15000  0.15000 UNCH H8     20
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.981200   -6.866670   14.131800     1XA   0  0.15000  0.15000 UNCH H9     21
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.944400   -4.579640   16.471399     1XA   0  0.00000  0.00000 UNCH H11    22
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.484500   -3.714430   17.005899     1XA   0  0.00000  0.00000 UNCH H11_   23
   17    [COMKAQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     3 1     8 1     0 0     0 0     0 0  -10.331900   -4.690630   13.636900     1XA   0  0.66700  0.66700 UNCH C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.378200   -5.166950   14.050300     1XA   0 -0.57000 -0.57000 UNCH O1      2
  16     1 1     4 1     0 0     0 0     0 0     0 0  -10.248600   -3.442980   13.083700     1XA   0 -0.43000 -0.43000 UNCH O2      3
   3     3 1     5 1    11 1    12 1     0 0     0 0   -8.934620   -3.219580   12.542700     1XA   0  0.28000  0.28000 UNCH C2      4
   3     4 1     6 1     8 1    13 1     0 0     0 0   -7.973410   -4.238710   13.130200     1XA   0  0.00000  0.00000 UNCH C3      5
   3     5 1     7 1    14 1    15 1     0 0     0 0   -7.523890   -4.032270   14.596000     1XA   0  0.00000  0.00000 UNCH C4      6
   3     6 1     8 1     9 1    16 1     0 0     0 0   -8.095390   -5.431600   14.919200     1XA   0  0.18100  0.18100 UNCH C5      7
   3     1 1     5 1     7 1    17 1     0 0     0 0   -8.931740   -5.330820   13.626800     1XA   0  0.05300  0.05300 UNCH C6      8
   1     7 1    10 3     0 0     0 0     0 0     0 0   -8.810520   -5.542230   16.169701     1XA   0  0.37610  0.37610 UNCH C7      9
  24     9 3     0 0     0 0     0 0     0 0     0 0   -9.351660   -5.626080   17.191601     1XA   0 -0.55710 -0.55710 UNCH N1     10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.003450   -3.322950   11.454500     1XA   0  0.00000  0.00000 UNCH H1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.626730   -2.194700   12.771600     1XA   0  0.00000  0.00000 UNCH H2     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.177470   -4.582620   12.461900     1XA   0  0.00000  0.00000 UNCH H3     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.443240   -3.932100   14.736700     1XA   0  0.00000  0.00000 UNCH H4     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.018480   -3.197270   15.107400     1XA   0  0.00000  0.00000 UNCH H5     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.323200   -6.209130   14.829200     1XA   0  0.00000  0.00000 UNCH H6     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.917080   -6.246120   13.022900     1XA   0  0.00000  0.00000 UNCH H7     17
   18    [COMWOQ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    12 1     8 1     2 1     0 0     0 0     0 0  -10.034600   -5.792500   13.851500     1XA   0  0.03320  0.03320 COMW N1      1
   2     1 1    13 1     3 2     0 0     0 0     0 0  -10.888800   -5.104790   14.672500     1XA   0 -0.30160 -0.30160 COMW C2      2
   2     2 2    10 1     9 1     0 0     0 0     0 0  -10.271000   -3.926340   15.050800     1XA   0 -0.08600 -0.08600 COMW C3      3
   2    14 1     9 1     5 2     0 0     0 0     0 0   -7.903710   -3.003620   14.416300     1XA   0 -0.15000 -0.15000 COMW C4      4
   2     4 2    15 1     6 1     0 0     0 0     0 0   -6.754800   -3.302390   13.675200     1XA   0 -0.15000 -0.15000 COMW C5      5
   2     5 1    16 1     7 2     0 0     0 0     0 0   -6.669100   -4.485660   12.946500     1XA   0 -0.15000 -0.15000 COMW C6      6
   2     6 2    17 1     8 1     0 0     0 0     0 0   -7.724200   -5.402510   12.936000     1XA   0 -0.15000 -0.15000 COMW C7      7
   2     1 1     7 1     9 2     0 0     0 0     0 0   -8.866100   -5.087690   13.682900     1XA   0 -0.15160 -0.15160 COMW C8      8
   2     3 1     4 1     8 2     0 0     0 0     0 0   -8.984370   -3.910500   14.424200     1XA   0  0.00000  0.00000 COMW C9      9
   2     3 1    18 1    11 2     0 0     0 0     0 0  -10.862900   -2.928060   15.922400     1XA   0  0.59600  0.59600 COMW C10    10
  15    10 2     0 0     0 0     0 0     0 0     0 0  -10.312000   -1.883380   16.256201     1XA   0 -0.57000 -0.57000 COMW O11    11
  43     1 1     0 0     0 0     0 0     0 0     0 0  -10.226300   -6.689340   13.425900     1XA   0  0.27000  0.27000 COMW H12    12
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.860700   -5.513770   14.915500     1XA   0  0.15000  0.15000 COMW H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.961440   -2.076980   14.982300     1XA   0  0.15000  0.15000 COMW H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.923880   -2.601270   13.671300     1XA   0  0.15000  0.15000 COMW H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.767800   -4.700100   12.376700     1XA   0  0.15000  0.15000 COMW H16    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.652650   -6.323340   12.366500     1XA   0  0.15000  0.15000 COMW H17    17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.877200   -3.164740   16.286301     1XA   0  0.06000  0.06000 COMW H18    18
   27    [COMWUW,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    14 1     9 1     3 1     0 0     0 0     0 0   -7.833130   -2.382520   13.340400     1XA   0  0.03320  0.03320 COMW N1      1
  26    13 1    12 1    11 1     0 0     0 0     0 0   -9.017800   -5.003550   16.835501     1XA   0 -0.81000 -0.81000 COMW N11     2
   2     1 1    15 1     4 2     0 0     0 0     0 0   -8.289110   -2.328210   14.629600     1XA   0 -0.30160 -0.30160 COMW C2      3
   2     3 2    11 1    10 1     0 0     0 0     0 0   -8.978470   -3.497530   14.899300     1XA   0 -0.18100 -0.18100 COMW C3      4
   2    16 1    10 1     6 2     0 0     0 0     0 0   -9.439100   -5.551250   13.341300     1XA   0 -0.15000 -0.15000 COMW C4      5
   2     5 2    17 1     7 1     0 0     0 0     0 0   -9.216290   -6.043580   12.050400     1XA   0 -0.15000 -0.15000 COMW C5      6
   2     6 1    18 1     8 2     0 0     0 0     0 0   -8.500390   -5.294460   11.120000     1XA   0 -0.15000 -0.15000 COMW C6      7
   2     7 2    19 1     9 1     0 0     0 0     0 0   -7.985240   -4.037510   11.450700     1XA   0 -0.15000 -0.15000 COMW C7      8
   2     1 1     8 1    10 2     0 0     0 0     0 0   -8.217480   -3.561260   12.746900     1XA   0 -0.15160 -0.15160 COMW C8      9
   2     4 1     5 1     9 2     0 0     0 0     0 0   -8.933820   -4.284660   13.700800     1XA   0  0.00000  0.00000 COMW C9     10
   3     2 1     4 1    21 1    20 1     0 0     0 0   -9.664030   -3.850690   16.185600     1XA   0  0.45100  0.45100 COMW C10    11
   3     2 1    27 1    26 1    25 1     0 0     0 0   -9.852690   -5.484180   17.936701     1XA   0  0.27000  0.27000 COMW C12    12
   3     2 1    24 1    23 1    22 1     0 0     0 0   -7.682470   -4.667610   17.334600     1XA   0  0.27000  0.27000 COMW C13    13
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.294840   -1.661600   12.881200     1XA   0  0.27000  0.27000 COMW H14    14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.086130   -1.465220   15.249100     1XA   0  0.15000  0.15000 COMW H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.988140   -6.144420   14.066900     1XA   0  0.15000  0.15000 COMW H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.603440   -7.021570   11.776800     1XA   0  0.15000  0.15000 COMW H17    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.335900   -5.694130   10.122100     1XA   0  0.15000  0.15000 COMW H18    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.424940   -3.458220   10.724600     1XA   0  0.15000  0.15000 COMW H19    19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.706000   -4.096220   15.940200     1XA   0  0.00000  0.00000 COMW H20    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.693560   -2.982690   16.857401     1XA   0  0.00000  0.00000 COMW H21    21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.003090   -4.402650   16.518000     1XA   0  0.00000  0.00000 COMW H22    22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.231230   -5.534290   17.831600     1XA   0  0.00000  0.00000 COMW H23    23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.705250   -3.838100   18.050800     1XA   0  0.00000  0.00000 COMW H24    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.404280   -6.368370   18.403601     1XA   0  0.00000  0.00000 COMW H25    25
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.837100   -5.794020   17.568199     1XA   0  0.00000  0.00000 COMW H26    26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.997700   -4.721370   18.710400     1XA   0  0.00000  0.00000 COMW H27    27
   36    [CONBAI,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     3 1    11 1     0 0     0 0     0 0   -9.126260   -5.542710   13.481600     1XA   0 -0.58510 -0.58510 UNCH N1      1
   3     1 1    23 1    24 1    25 1     0 0     0 0   -9.304800   -5.189040   12.077900     1XA   0  0.30010  0.30010 UNCH C1      2
   2     1 1     4 2     5 1     0 0     0 0     0 0  -10.275800   -5.898410   14.177800     1XA   0  0.69000  0.69000 UNCH C2      3
  15     3 2     0 0     0 0     0 0     0 0     0 0  -11.385200   -5.790510   13.654400     1XA   0 -0.57000 -0.57000 UNCH O2      4
  25     3 1     6 1     7 1     0 0     0 0     0 0  -10.107400   -6.379700   15.474000     1XA   0 -0.42010 -0.42010 UNCH N3      5
   3     5 1    26 1    27 1    28 1     0 0     0 0  -11.309300   -6.793470   16.181700     1XA   0  0.30010  0.30010 UNCH C3      6
   2     5 1     8 2     9 1     0 0     0 0     0 0   -8.894870   -6.597780   16.147699     1XA   0  0.57700  0.57700 UNCH C4      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -8.859640   -7.219890   17.218500     1XA   0 -0.57000 -0.57000 UNCH O4      8
   3     7 1    10 1    11 1    20 1     0 0     0 0   -7.622530   -6.046910   15.469800     1XA   0  0.35100  0.35100 UNCH C5      9
  56     9 1     0 0     0 0     0 0     0 0     0 0   -6.584060   -6.884350   15.750900     1XA   0 -0.29800 -0.29800 UNCH F5     10
   3     1 1     9 1    22 1    29 1     0 0     0 0   -7.744130   -5.751580   13.964200     1XA   0  0.22500  0.22500 UNCH C6     11
  25    13 1    14 1    22 1     0 0     0 0     0 0   -7.213070   -3.258170   13.498500     1XA   0 -0.58510 -0.58510 UNCH N1_    12
   3    12 1    30 1    31 1    32 1     0 0     0 0   -6.401230   -2.913510   12.339300     1XA   0  0.30010  0.30010 UNCH C1_    13
   2    12 1    15 2    16 1     0 0     0 0     0 0   -8.140660   -2.322920   13.935400     1XA   0  0.69000  0.69000 UNCH C2_    14
  15    14 2     0 0     0 0     0 0     0 0     0 0   -8.319480   -1.270460   13.321900     1XA   0 -0.57000 -0.57000 UNCH O2_    15
  25    14 1    17 1    18 1     0 0     0 0     0 0   -8.848620   -2.636230   15.093100     1XA   0 -0.42010 -0.42010 UNCH N3_    16
   3    16 1    33 1    34 1    35 1     0 0     0 0   -9.928080   -1.733990   15.459700     1XA   0  0.30010  0.30010 UNCH C3_    17
   2    16 1    19 2    20 1     0 0     0 0     0 0   -8.503060   -3.611940   16.037800     1XA   0  0.57700  0.57700 UNCH C4_    18
  15    18 2     0 0     0 0     0 0     0 0     0 0   -9.133920   -3.732750   17.097000     1XA   0 -0.57000 -0.57000 UNCH O4_    19
   3     9 1    18 1    21 1    22 1     0 0     0 0   -7.305200   -4.528990   15.687700     1XA   0  0.35100  0.35100 UNCH C5_    20
  56    20 1     0 0     0 0     0 0     0 0     0 0   -6.302920   -4.266110   16.568001     1XA   0 -0.29800 -0.29800 UNCH F5_    21
   3    11 1    12 1    20 1    36 1     0 0     0 0   -6.869320   -4.496100   14.219300     1XA   0  0.22500  0.22500 UNCH C6_    22
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.892460   -4.268280   12.015100     1XA   0  0.00000  0.00000 UNCH H11    23
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.844520   -5.992870   11.567200     1XA   0  0.00000  0.00000 UNCH H12    24
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.338800   -5.044510   11.588300     1XA   0  0.00000  0.00000 UNCH H13    25
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.445000   -7.868610   16.026600     1XA   0  0.00000  0.00000 UNCH H31    26
  41     6 1     0 0     0 0     0 0     0 0     0 0  -12.196700   -6.267170   15.818800     1XA   0  0.00000  0.00000 UNCH H32    27
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.211900   -6.600540   17.254801     1XA   0  0.00000  0.00000 UNCH H33    28
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.241820   -6.503320   13.342200     1XA   0  0.00000  0.00000 UNCH H6     29
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.596550   -2.247960   12.664700     1XA   0  0.00000  0.00000 UNCH H14    30
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.007110   -2.403630   11.584500     1XA   0  0.00000  0.00000 UNCH H15    31
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.977330   -3.819920   11.897800     1XA   0  0.00000  0.00000 UNCH H16    32
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.372800   -1.265170   14.576900     1XA   0  0.00000  0.00000 UNCH H34    33
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.520350   -0.955070   16.111900     1XA   0  0.00000  0.00000 UNCH H35    34
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.715500   -2.270540   15.997900     1XA   0  0.00000  0.00000 UNCH H36    35
  41    22 1     0 0     0 0     0 0     0 0     0 0   -5.795520   -4.714200   14.121800     1XA   0  0.00000  0.00000 UNCH H6_    36
   10    [CONFAM,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     0 0     0 0     0 0     0 0     0 0   -7.628260   -2.762600   15.525700     1XA   0 -0.38000 -0.38000 CONF S1      1
   2     1 2     5 1     4 1     0 0     0 0     0 0   -8.331920   -4.138680   14.937600     1XA   0  0.59000  0.59000 CONF C1      2
   3     8 1     7 1     6 1     4 1     0 0     0 0   -9.647480   -3.033860   13.209300     1XA   0  0.28000  0.28000 CONF C2      3
  16     2 1     3 1     0 0     0 0     0 0     0 0   -9.214770   -4.210270   13.916800     1XA   0 -0.43000 -0.43000 CONF O1      4
  25     2 1    10 1     9 1     0 0     0 0     0 0   -8.077900   -5.366600   15.444800     1XA   0 -0.80000 -0.80000 CONF N1      5
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.800100   -2.548500   12.716400     1XA   0  0.00000  0.00000 CONF H1      6
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.167600   -2.348710   13.885100     1XA   0  0.00000  0.00000 CONF H2      7
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.353500   -3.354390   12.437900     1XA   0  0.00000  0.00000 CONF H3      8
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.533120   -6.177520   15.050700     1XA   0  0.37000  0.37000 CONF H4      9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.434890   -5.477780   16.216200     1XA   0  0.37000  0.37000 CONF H5     10
   27    [CONLIA,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  32     3 1     5 1     6 1     7 1     0 0     0 0   -9.664270   -3.786810   15.299800     1XA   0 -1.01200 -1.01200 CONL N1      1
  32     4 1     5 1     8 1     9 1     0 0     0 0   -8.457010   -4.967910   13.552400     1XA   0 -1.01200 -1.01200 CONL N2      2
   3     1 1     4 1    10 1    11 1     0 0     0 0  -10.637000   -4.700490   14.553700     1XA   0  0.50300  0.50300 CONL C1      3
   3     2 1     3 1    12 1    13 1     0 0     0 0   -9.739440   -5.737620   13.894300     1XA   0  0.50300  0.50300 CONL C2      4
   3     1 1     2 1    14 1    15 1     0 0     0 0   -8.403940   -3.778240   14.479200     1XA   0  1.00600  1.00600 CONL C3      5
   3     1 1    16 1    17 1    18 1     0 0     0 0   -9.390540   -4.314530   16.709700     1XA   0  0.50300  0.50300 CONL C5      6
   3     1 1    19 1    20 1    21 1     0 0     0 0  -10.242700   -2.379990   15.433300     1XA   0  0.50300  0.50300 CONL C6      7
   3     2 1    22 1    23 1    24 1     0 0     0 0   -8.489600   -4.502800   12.093300     1XA   0  0.50300  0.50300 CONL C7      8
   3     2 1    25 1    26 1    27 1     0 0     0 0   -7.230500   -5.858680   13.730400     1XA   0  0.50300  0.50300 CONL C8      9
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.150700   -4.097070   13.797000     1XA   0  0.00000  0.00000 CONL H1     10
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.364500   -5.121730   15.253700     1XA   0  0.00000  0.00000 CONL H2     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.478150   -6.532240   14.601600     1XA   0  0.00000  0.00000 CONL H3     12
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.165500   -6.177290   12.987500     1XA   0  0.00000  0.00000 CONL H4     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.361090   -2.858370   13.884800     1XA   0  0.00000  0.00000 CONL H5     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.529180   -3.841630   15.136600     1XA   0  0.00000  0.00000 CONL H6     15
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.337700   -4.343100   17.256300     1XA   0  0.00000  0.00000 CONL H9     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.685190   -3.637090   17.200300     1XA   0  0.00000  0.00000 CONL H10    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.963800   -5.318100   16.631701     1XA   0  0.00000  0.00000 CONL H11    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.507280   -1.753810   15.946900     1XA   0  0.00000  0.00000 CONL H12    19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.170400   -2.444810   16.009199     1XA   0  0.00000  0.00000 CONL H13    20
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.443400   -1.988910   14.431300     1XA   0  0.00000  0.00000 CONL H14    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.376380   -3.878540   11.949800     1XA   0  0.00000  0.00000 CONL H15    22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.536220   -5.387130   11.451000     1XA   0  0.00000  0.00000 CONL H16    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.578530   -3.930710   11.894000     1XA   0  0.00000  0.00000 CONL H17    24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.185240   -6.180710   14.775000     1XA   0  0.00000  0.00000 CONL H18    25
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.341320   -5.276200   13.471800     1XA   0  0.00000  0.00000 CONL H19    26
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.335650   -6.722950   13.068200     1XA   0  0.00000  0.00000 CONL H20    27
   23    [CORDOC,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     4 1    12 2    13 2     0 0     0 0   -9.514570   -2.863580   12.636300     1XA   0  1.08960  1.08960 CORD S1      1
  57     4 1     0 0     0 0     0 0     0 0     0 0   -7.435440   -0.847718   13.073300     1XA   0 -0.29000 -0.29000 CORD CL1     2
   3     1 1    15 1    16 1    17 1     0 0     0 0   -9.376150   -2.150430   11.011100     1XA   0  0.10520  0.10520 CORD C1      3
   3     1 1     2 1     5 1    18 1     0 0     0 0   -7.967420   -2.508230   13.463100     1XA   0  0.45620  0.45620 CORD C2      4
   2     4 1     6 1    14 2     0 0     0 0     0 0   -8.127910   -2.672280   14.959800     1XA   0  0.42280  0.42280 CORD C3      5
   2     5 1     7 2    11 1     0 0     0 0     0 0   -8.439120   -4.017030   15.525000     1XA   0  0.08620  0.08620 CORD C4      6
   2     6 2     8 1    19 1     0 0     0 0     0 0   -7.983550   -5.203880   14.940500     1XA   0 -0.15000 -0.15000 CORD C5      7
   2     7 1     9 2    20 1     0 0     0 0     0 0   -8.296890   -6.433960   15.525800     1XA   0 -0.15000 -0.15000 CORD C6      8
   2     8 2    10 1    21 1     0 0     0 0     0 0   -9.052300   -6.483520   16.696699     1XA   0 -0.15000 -0.15000 CORD C7      9
   2     9 1    11 2    22 1     0 0     0 0     0 0   -9.494820   -5.303890   17.291000     1XA   0 -0.15000 -0.15000 CORD C8     10
   2     6 1    10 2    23 1     0 0     0 0     0 0   -9.186120   -4.073380   16.709999     1XA   0 -0.15000 -0.15000 CORD C9     11
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.573060   -4.301140   12.424700     1XA   0 -0.65000 -0.65000 CORD O1     12
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.605100   -2.186170   13.311500     1XA   0 -0.65000 -0.65000 CORD O2     13
  15     5 2     0 0     0 0     0 0     0 0     0 0   -7.979170   -1.751100   15.764900     1XA   0 -0.57000 -0.57000 CORD O3     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -9.420550   -1.062800   11.077700     1XA   0  0.00000  0.00000 CORD H11    15
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.221500   -2.507510   10.417800     1XA   0  0.00000  0.00000 CORD H12    16
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.442440   -2.484770   10.555200     1XA   0  0.00000  0.00000 CORD H13    17
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.197030   -3.176550   13.074000     1XA   0  0.00000  0.00000 CORD H21    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.384060   -5.211410   14.036000     1XA   0  0.15000  0.15000 CORD H51    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.952730   -7.357930   15.066400     1XA   0  0.15000  0.15000 CORD H61    20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.295760   -7.442900   17.147100     1XA   0  0.15000  0.15000 CORD H71    21
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.081100   -5.340200   18.205999     1XA   0  0.15000  0.15000 CORD H81    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.535870   -3.157410   17.184000     1XA   0  0.15000  0.15000 CORD H91    23
    8    [CORWUB10,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     0 0     0 0     0 0     0 0     0 0   -9.000490   -2.631000   13.299000     1XA   0 -0.75000 -0.75000 CORW S13     1
  51     3 1     0 0     0 0     0 0     0 0     0 0  -11.094800   -4.194760   14.741600     1XA   0 -0.75000 -0.75000 CORW S23     2
   2     1 2     2 1     4 1     0 0     0 0     0 0   -9.486520   -3.938180   14.256000     1XA   0  0.79600  0.79600 CORW C13     3
  25     3 1     7 1     5 1     0 0     0 0     0 0   -8.677300   -4.883300   14.719400     1XA   0 -0.72600 -0.72600 CORW N13     4
   2     4 1     8 1     6 2     0 0     0 0     0 0   -7.337380   -4.963290   14.508400     1XA   0  0.57000  0.57000 CORW C23     5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -6.653590   -5.873230   14.973400     1XA   0 -0.57000 -0.57000 CORW O13     6
  43     4 1     0 0     0 0     0 0     0 0     0 0   -9.055610   -5.627720   15.284400     1XA   0  0.37000  0.37000 CORW H13     7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.883470   -4.171380   13.897200     1XA   0  0.06000  0.06000 CORW H23     8
   18    [COSFAR,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     9 1    10 1     0 0     0 0     0 0     0 0   -7.677950   -6.130970   12.837600     1XA   0 -0.24250 -0.24250 UNCH S1      1
  15    10 2     0 0     0 0     0 0     0 0     0 0   -5.415910   -4.929030   13.490000     1XA   0 -0.57000 -0.57000 UNCH O1      2
  25     8 1    10 1    11 1     0 0     0 0     0 0   -7.407570   -4.000930   14.295500     1XA   0 -0.47710 -0.47710 UNCH N1      3
   2     5 2     9 1    12 1     0 0     0 0     0 0  -10.446900   -5.753120   13.323600     1XA   0 -0.15000 -0.15000 UNCH C1      4
   2     4 2     6 1    13 1     0 0     0 0     0 0  -11.449000   -4.994510   13.931500     1XA   0 -0.15000 -0.15000 UNCH C2      5
   2     5 1     7 2    14 1     0 0     0 0     0 0  -11.121100   -3.862270   14.691600     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     6 2     8 1    15 1     0 0     0 0     0 0   -9.787290   -3.474000   14.853700     1XA   0 -0.15000 -0.15000 UNCH C4      7
   2     3 1     7 1     9 2     0 0     0 0     0 0   -8.796440   -4.233580   14.246000     1XA   0  0.11700  0.11700 UNCH C5      8
   2     1 1     4 1     8 2     0 0     0 0     0 0   -9.129000   -5.358880   13.491100     1XA   0  0.10150  0.10150 UNCH C6      9
   2     1 1     2 2     3 1     0 0     0 0     0 0   -6.632180   -4.915580   13.597500     1XA   0  0.77100  0.77100 UNCH C7     10
   3     3 1    16 1    17 1    18 1     0 0     0 0   -6.828470   -2.895320   15.016800     1XA   0  0.30010  0.30010 UNCH C8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.697600   -6.629880   12.734800     1XA   0  0.15000  0.15000 UNCH H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.491500   -5.283270   13.815100     1XA   0  0.15000  0.15000 UNCH H2     13
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.913500   -3.281320   15.159200     1XA   0  0.15000  0.15000 UNCH H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.552860   -2.595650   15.444900     1XA   0  0.15000  0.15000 UNCH H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.209960   -1.955070   14.607400     1XA   0  0.00000  0.00000 UNCH H11    16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.091410   -2.975270   16.075899     1XA   0  0.00000  0.00000 UNCH H22    17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.738390   -2.897840   14.927100     1XA   0  0.00000  0.00000 UNCH H33    18
   16    [COSSEI,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     0 0     0 0     0 0     0 0     0 0  -11.311800   -6.039630   15.836400     1XA   0 -0.75000 -0.75000 CHGB S1      1
  51     3 1     0 0     0 0     0 0     0 0     0 0  -10.951100   -4.061990   18.048100     1XA   0 -0.75000 -0.75000 CHGB S2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0  -10.738100   -4.571170   16.440599     1XA   0  0.79600  0.79600 CHGB C1      3
  25     3 1     6 1     5 1     0 0     0 0     0 0  -10.089300   -3.661400   15.716000     1XA   0 -0.96610 -0.96610 CHGB N1      4
   3     4 1     9 1     8 1     7 1     0 0     0 0   -9.549110   -3.846540   14.375700     1XA   0  0.30010  0.30010 CHGB C2      5
  43     4 1     0 0     0 0     0 0     0 0     0 0   -9.753220   -2.838960   16.197001     1XA   0  0.37000  0.37000 CHGB H1      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.389900   -2.835880   13.983700     1XA   0  0.00000  0.00000 CHGB H21     7
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.302800   -4.300030   13.722600     1XA   0  0.00000  0.00000 CHGB H22     8
   3     5 1    12 1    11 1    10 1     0 0     0 0   -8.218890   -4.620860   14.334300     1XA   0  0.30010  0.30010 CHGB C2A     9
  25     9 1    14 1    13 1     0 0     0 0     0 0   -7.678720   -4.806000   12.994000     1XA   0 -0.96610 -0.96610 CHGB N1A    10
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.378100   -5.631520   14.726300     1XA   0  0.00000  0.00000 CHGB H21A   11
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.465220   -4.167370   14.987400     1XA   0  0.00000  0.00000 CHGB H22A   12
   2    10 1    16 1    15 2     0 0     0 0     0 0   -7.029900   -3.896230   12.269400     1XA   0  0.79600  0.79600 CHGB C1A    13
  43    10 1     0 0     0 0     0 0     0 0     0 0   -8.014780   -5.628440   12.513000     1XA   0  0.37000  0.37000 CHGB H1A    14
  49    13 2     0 0     0 0     0 0     0 0     0 0   -6.456150   -2.427770   12.873600     1XA   0 -0.75000 -0.75000 CHGB S1A    15
  51    13 1     0 0     0 0     0 0     0 0     0 0   -6.816910   -4.405410   10.661900     1XA   0 -0.75000 -0.75000 CHGB S2A    16
   24    [COSWIQ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     8 1     2 2     0 0     0 0     0 0     0 0   -8.689130   -4.162800   14.927900     1XA   0 -0.62100 -0.62100 COSW N1      1
   2     1 2     9 1     3 1     0 0     0 0     0 0   -9.966180   -4.170890   15.083900     1XA   0  0.58560  0.58560 COSW C2      2
   2     2 1    15 1     4 2     0 0     0 0     0 0  -10.940600   -3.085500   15.326100     1XA   0 -0.13560 -0.13560 COSW C3      3
   2     3 2    16 1     5 1     0 0     0 0     0 0  -11.133900   -2.092940   14.444300     1XA   0 -0.15000 -0.15000 COSW C4      4
   2     4 1    11 1     6 2     0 0     0 0     0 0  -10.416800   -1.901610   13.191800     1XA   0  0.06500  0.06500 COSW C5      5
   2     5 2    17 1     7 1     0 0     0 0     0 0   -9.074210   -1.832350   13.097900     1XA   0 -0.15000 -0.15000 COSW C6      6
   2     6 1    18 1     8 2     0 0     0 0     0 0   -8.141070   -1.930720   14.203300     1XA   0 -0.15000 -0.15000 COSW C7      7
   2     1 1     7 2    13 1     0 0     0 0     0 0   -8.009340   -2.976610   15.041700     1XA   0  0.17100  0.17100 COSW C8      8
  16     2 1    10 1     0 0     0 0     0 0     0 0  -10.695000   -5.320490   15.046800     1XA   0 -0.43000 -0.43000 COSW O9      9
   3     9 1    21 1    20 1    19 1     0 0     0 0   -9.959890   -6.521860   14.790200     1XA   0  0.28000  0.28000 COSW C10    10
   1     5 1    12 3     0 0     0 0     0 0     0 0  -11.208000   -1.688820   12.018000     1XA   0  0.49210  0.49210 COSW C11    11
  24    11 3     0 0     0 0     0 0     0 0     0 0  -11.849400   -1.500280   11.069200     1XA   0 -0.55710 -0.55710 COSW N12    12
   2     8 1    22 1    14 2     0 0     0 0     0 0   -7.004900   -2.935210   16.098801     1XA   0 -0.15000 -0.15000 COSW C13    13
   2    13 2    24 1    23 1     0 0     0 0     0 0   -6.750500   -3.911470   16.982100     1XA   0 -0.30000 -0.30000 COSW C14    14
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.550900   -3.182700   16.215799     1XA   0  0.15000  0.15000 COSW H3     15
  41     4 1     0 0     0 0     0 0     0 0     0 0  -11.923600   -1.370940   14.647500     1XA   0  0.15000  0.15000 COSW H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.607910   -1.623810   12.135100     1XA   0  0.15000  0.15000 COSW H6     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.489120   -1.066170   14.311900     1XA   0  0.15000  0.15000 COSW H7     18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.670200   -7.353080   14.773100     1XA   0  0.00000  0.00000 COSW H101   19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.233930   -6.704520   15.588500     1XA   0  0.00000  0.00000 COSW H102   20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.466650   -6.469530   13.814600     1XA   0  0.00000  0.00000 COSW H103   21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.412760   -2.025120   16.171700     1XA   0  0.15000  0.15000 COSW H13    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.293760   -4.851170   16.970501     1XA   0  0.15000  0.15000 COSW H1     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.979340   -3.790470   17.735201     1XA   0  0.15000  0.15000 COSW H2     24
   20    [COTMON,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     2 1    13 1    14 1     0 0     0 0     0 0   -7.241260   -4.935670   17.608500     1XA   0 -0.72900 -0.72900 UNCH N1      1
  25     1 1     3 1    15 1     0 0     0 0     0 0   -7.460740   -3.568480   17.334200     1XA   0 -0.42100 -0.42100 UNCH N2      2
   2     2 1     4 1    12 2     0 0     0 0     0 0   -8.082550   -3.146940   16.160801     1XA   0  0.50000  0.50000 UNCH C3      3
  25     3 1     5 1    16 1     0 0     0 0     0 0   -8.427260   -4.211140   15.361300     1XA   0 -0.54700 -0.54700 UNCH N4      4
   2     4 1     6 2    10 1     0 0     0 0     0 0   -9.055000   -4.349760   14.111900     1XA   0  0.11700  0.11700 UNCH C5      5
   2     5 2     7 1    17 1     0 0     0 0     0 0   -9.215980   -5.664050   13.644700     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     6 1     8 2    18 1     0 0     0 0     0 0   -9.827070   -5.924700   12.414000     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     7 2     9 1    11 1     0 0     0 0     0 0  -10.284400   -4.867160   11.636800     1XA   0  0.17700  0.17700 UNCH C8      8
   2     8 1    10 2    19 1     0 0     0 0     0 0  -10.133600   -3.558460   12.083400     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     5 1     9 2    20 1     0 0     0 0     0 0   -9.520480   -3.302140   13.317600     1XA   0 -0.15000 -0.15000 UNCH C10    10
  57     8 1     0 0     0 0     0 0     0 0     0 0  -11.037100   -5.177550   10.122300     1XA   0 -0.17700 -0.17700 UNCH CL1    11
  49     3 2     0 0     0 0     0 0     0 0     0 0   -8.284770   -1.508770   15.951500     1XA   0 -0.38000 -0.38000 UNCH S1     12
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.691150   -5.155790   18.502300     1XA   0  0.36000  0.36000 UNCH H11    13
  43     1 1     0 0     0 0     0 0     0 0     0 0   -6.237320   -5.070840   17.762400     1XA   0  0.36000  0.36000 UNCH H21    14
  43     2 1     0 0     0 0     0 0     0 0     0 0   -7.171090   -2.839480   17.987000     1XA   0  0.37000  0.37000 UNCH H2     15
  43     4 1     0 0     0 0     0 0     0 0     0 0   -8.139660   -5.068790   15.827900     1XA   0  0.37000  0.37000 UNCH H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.865590   -6.506770   14.236400     1XA   0  0.15000  0.15000 UNCH H6     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.940450   -6.950070   12.073600     1XA   0  0.15000  0.15000 UNCH H7     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.488800   -2.726330   11.481000     1XA   0  0.15000  0.15000 UNCH H9     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.430150   -2.265590   13.614100     1XA   0  0.15000  0.15000 UNCH H10    20
   15    [COTPEG,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     6 2     0 0     0 0     0 0     0 0     0 0   -0.115996    0.690766    9.640520     1XA   0 -0.90000 -0.90000 CHGB O1      1
  18     6 1     0 0     0 0     0 0     0 0     0 0    0.944524    2.410390   10.684000     1XA   0 -0.90000 -0.90000 CHGB O2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0   -0.908865   -0.166003   12.097300     1XA   0 -0.57000 -0.57000 CHGB O3      3
  15    10 2     0 0     0 0     0 0     0 0     0 0    0.747765    2.797220   15.818000     1XA   0 -0.57000 -0.57000 CHGB O4      4
  16    10 1    11 1     0 0     0 0     0 0     0 0   -0.401014    1.226320   16.890499     1XA   0 -0.65000 -0.65000 CHGB O5      5
   2     1 2     2 1     7 1     0 0     0 0     0 0    0.236762    1.352610   10.665800     1XA   0  0.94700  0.94700 CHGB C1      6
   2     3 2     6 1     8 1     0 0     0 0     0 0   -0.219825    0.854315   12.043500     1XA   0  0.36200  0.36200 CHGB C2      7
   3     7 1     9 1    12 1    13 1     0 0     0 0    0.201834    1.644280   13.260300     1XA   0  0.06100  0.06100 CHGB C3      8
   3     8 1    10 1    14 1    15 1     0 0     0 0   -0.335879    1.011590   14.536700     1XA   0  0.06100  0.06100 CHGB C4      9
   2     4 2     5 1     9 1     0 0     0 0     0 0    0.073649    1.783810   15.756000     1XA   0  0.65900  0.65900 CHGB C5     10
  42     5 1     0 0     0 0     0 0     0 0     0 0   -0.062431    1.823640   17.588200     1XA   0  0.50000  0.50000 CHGB H5     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.296630    1.680250   13.290600     1XA   0  0.00000  0.00000 CHGB H31    12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.176114    2.667920   13.159700     1XA   0  0.00000  0.00000 CHGB H32    13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.431010    0.976821   14.505500     1XA   0  0.00000  0.00000 CHGB H41    14
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.043402   -0.011961   14.636500     1XA   0  0.00000  0.00000 CHGB H42    15
   25    [COTRIM,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     3 1     0 0     0 0     0 0     0 0     0 0   -8.052500   -4.745100    8.696200     1XA   0 -0.75000 -0.75000 COTR O11     1
  18     4 1     0 0     0 0     0 0     0 0     0 0  -10.621800   -3.592840   14.276500     1XA   0 -0.63300 -0.63300 COTR O21     2
  31     1 1    10 2     6 1     0 0     0 0     0 0   -8.363420   -4.572410    9.911370     1XA   0  0.57100  0.57100 COTR N11     3
  31     2 1     8 1     5 2     0 0     0 0     0 0   -9.432060   -3.983070   14.019500     1XA   0  0.86800  0.86800 COTR N21     4
  25     4 2    11 1     0 0     0 0     0 0     0 0   -8.525450   -4.215080   14.884700     1XA   0 -0.38600 -0.38600 COTR N31     5
   2     3 1    17 1     7 2     0 0     0 0     0 0   -9.632440   -4.151110   10.267500     1XA   0 -0.06050 -0.06050 COTR C21     6
   2     6 2    18 1     8 1     0 0     0 0     0 0   -9.989470   -3.956520   11.602800     1XA   0 -0.15000 -0.15000 COTR C31     7
   2     4 1     7 1     9 2     0 0     0 0     0 0   -9.047660   -4.190790   12.611200     1XA   0 -0.02800 -0.02800 COTR C41     8
   2     8 2    19 1    10 1     0 0     0 0     0 0   -7.760580   -4.617180   12.264500     1XA   0 -0.15000 -0.15000 COTR C51     9
   2     3 2     9 1    20 1     0 0     0 0     0 0   -7.439800   -4.801070   10.917900     1XA   0 -0.06050 -0.06050 COTR C61    10
   2     5 1    16 1    12 2     0 0     0 0     0 0   -8.851000   -4.029330   16.237200     1XA   0  0.17900  0.17900 COTR C71    11
   2    11 2    21 1    13 1     0 0     0 0     0 0   -8.621800   -2.796300   16.856899     1XA   0 -0.15000 -0.15000 COTR C81    12
   2    12 1    22 1    14 2     0 0     0 0     0 0   -8.907060   -2.622160   18.212799     1XA   0 -0.15000 -0.15000 COTR C91    13
   2    13 2    23 1    15 1     0 0     0 0     0 0   -9.412980   -3.684760   18.959999     1XA   0 -0.15000 -0.15000 COTR C101   14
   2    14 1    24 1    16 2     0 0     0 0     0 0   -9.630620   -4.921410   18.354401     1XA   0 -0.15000 -0.15000 COTR C111   15
   2    11 1    15 2    25 1     0 0     0 0     0 0   -9.344870   -5.094000   16.998501     1XA   0 -0.15000 -0.15000 COTR C121   16
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.286500   -3.997320    9.422580     1XA   0  0.15000  0.15000 COTR H21    17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.998600   -3.624330   11.840100     1XA   0  0.15000  0.15000 COTR H31    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.998040   -4.810910   13.015100     1XA   0  0.15000  0.15000 COTR H51    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.478610   -5.126290   10.548700     1XA   0  0.15000  0.15000 COTR H61    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.224740   -1.964150   16.282101     1XA   0  0.15000  0.15000 COTR H81    21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.735630   -1.658110   18.684799     1XA   0  0.15000  0.15000 COTR H91    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.637800   -3.549020   20.015200     1XA   0  0.15000  0.15000 COTR H101   23
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.023600   -5.750790   18.936899     1XA   0  0.15000  0.15000 COTR H111   24
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.514250   -6.061790   16.534500     1XA   0  0.15000  0.15000 COTR H121   25
   17    [COVHUQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     4 1     7 1     8 1     9 1     0 0     0 0   -9.963280   -2.655410   19.029900     1XA   0  0.23000  0.23000 UNCH C1      1
   2     3 2     4 1     5 1     0 0     0 0     0 0   -8.996710   -3.995200   16.876301     1XA   0  0.85200  0.85200 UNCH C3      2
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.020700   -4.641750   17.047501     1XA   0 -0.57000 -0.57000 UNCH O3      3
  49     1 1     2 1     0 0     0 0     0 0     0 0   -8.552090   -2.640330   17.904900     1XA   0 -0.37100 -0.37100 UNCH S2      4
  49     2 1     6 1     0 0     0 0     0 0     0 0   -7.825330   -4.319550   15.604700     1XA   0 -0.14100 -0.14100 UNCH S4      5
  49     5 1    10 1     0 0     0 0     0 0     0 0   -8.852320   -5.589800   14.358600     1XA   0  0.00000  0.00000 UNCH S5      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.848860   -1.850360   19.760799     1XA   0  0.00000  0.00000 UNCH H11     7
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.895400   -2.493350   18.481701     1XA   0  0.00000  0.00000 UNCH H12     8
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.016900   -3.605310   19.568899     1XA   0  0.00000  0.00000 UNCH H13     9
  49     6 1    11 1     0 0     0 0     0 0     0 0   -9.915520   -4.361200   13.101300     1XA   0 -0.14100 -0.14100 UNCH S4B    10
   2    10 1    12 2    13 1     0 0     0 0     0 0   -8.753860   -4.014620   11.826600     1XA   0  0.85200  0.85200 UNCH C3B    11
  15    11 2     0 0     0 0     0 0     0 0     0 0   -7.711520   -4.632760   11.661100     1XA   0 -0.57000 -0.57000 UNCH O3B    12
  49    11 1    14 1     0 0     0 0     0 0     0 0   -9.237400   -2.682600   10.785800     1XA   0 -0.37100 -0.37100 UNCH S2B    13
   3    13 1    15 1    16 1    17 1     0 0     0 0   -7.826210   -2.667010    9.660750     1XA   0  0.23000  0.23000 UNCH C1B    14
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.963820   -1.872290    8.922590     1XA   0  0.00000  0.00000 UNCH H11B   15
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.899230   -2.473040   10.207400     1XA   0  0.00000  0.00000 UNCH H12B   16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.745050   -3.619820    9.130400     1XA   0  0.00000  0.00000 UNCH H13B   17
   32    [COVMAB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2     3 1     0 0     0 0     0 0     0 0   -8.166530   -3.074770   13.231100     1XA   0 -0.69600 -0.69600 UNCH N2      1
   2     1 2     7 1    17 1     0 0     0 0     0 0   -8.226390   -4.065820   14.043200     1XA   0  0.39000  0.39000 UNCH C1      2
   3     1 1     4 1     5 1     6 1     0 0     0 0   -6.860530   -2.756190   12.623900     1XA   0  0.24600  0.24600 UNCH C3      3
   3     3 1     8 1     9 1    10 1     0 0     0 0   -6.357480   -3.924700   11.767400     1XA   0  0.00000  0.00000 UNCH C4      4
   3     3 1    11 1    12 1    13 1     0 0     0 0   -5.837510   -2.372410   13.700100     1XA   0  0.00000  0.00000 UNCH C5      5
   3     3 1    14 1    15 1    16 1     0 0     0 0   -7.102230   -1.541400   11.713200     1XA   0  0.00000  0.00000 UNCH C6      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.386500   -4.715140   14.338800     1XA   0  0.06000  0.06000 UNCH H11     7
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.124190   -4.805200   12.375400     1XA   0  0.00000  0.00000 UNCH H41     8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.445350   -3.651640   11.225000     1XA   0  0.00000  0.00000 UNCH H42     9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.110990   -4.226530   11.031000     1XA   0  0.00000  0.00000 UNCH H43    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.220810   -1.569120   14.339600     1XA   0  0.00000  0.00000 UNCH H51    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.592790   -3.218810   14.350500     1XA   0  0.00000  0.00000 UNCH H52    12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -4.901030   -2.026700   13.248100     1XA   0  0.00000  0.00000 UNCH H53    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.179880   -1.226910   11.212500     1XA   0  0.00000  0.00000 UNCH H61    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.483140   -0.688106   12.286500     1XA   0  0.00000  0.00000 UNCH H62    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.845360   -1.769440   10.940200     1XA   0  0.00000  0.00000 UNCH H63    16
   2     2 1    18 2    19 1     0 0     0 0     0 0   -9.541610   -4.401580   14.666800     1XA   0  0.39000  0.39000 UNCH C1B    17
  25    17 2    20 1     0 0     0 0     0 0     0 0   -9.601460   -5.392630   15.478800     1XA   0 -0.69600 -0.69600 UNCH N2B    18
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.381500   -3.752250   14.371200     1XA   0  0.06000  0.06000 UNCH H11B   19
   3    18 1    21 1    22 1    23 1     0 0     0 0  -10.907500   -5.711200   16.086100     1XA   0  0.24600  0.24600 UNCH C3B    20
   3    20 1    24 1    25 1    26 1     0 0     0 0  -11.410500   -4.542700   16.942600     1XA   0  0.00000  0.00000 UNCH C4B    21
   3    20 1    27 1    28 1    29 1     0 0     0 0  -11.930500   -6.094980   15.009900     1XA   0  0.00000  0.00000 UNCH C5B    22
   3    20 1    30 1    31 1    32 1     0 0     0 0  -10.665800   -6.926000   16.996700     1XA   0  0.00000  0.00000 UNCH C6B    23
  41    21 1     0 0     0 0     0 0     0 0     0 0  -11.643800   -3.662190   16.334600     1XA   0  0.00000  0.00000 UNCH H41B   24
  41    21 1     0 0     0 0     0 0     0 0     0 0  -12.322600   -4.815750   17.485001     1XA   0  0.00000  0.00000 UNCH H42B   25
  41    21 1     0 0     0 0     0 0     0 0     0 0  -10.657000   -4.240870   17.679001     1XA   0  0.00000  0.00000 UNCH H43B   26
  41    22 1     0 0     0 0     0 0     0 0     0 0  -11.547200   -6.898270   14.370400     1XA   0  0.00000  0.00000 UNCH H51B   27
  41    22 1     0 0     0 0     0 0     0 0     0 0  -12.175200   -5.248580   14.359500     1XA   0  0.00000  0.00000 UNCH H52B   28
  41    22 1     0 0     0 0     0 0     0 0     0 0  -12.867000   -6.440690   15.461800     1XA   0  0.00000  0.00000 UNCH H53B   29
  41    23 1     0 0     0 0     0 0     0 0     0 0  -11.588100   -7.240490   17.497499     1XA   0  0.00000  0.00000 UNCH H61B   30
  41    23 1     0 0     0 0     0 0     0 0     0 0  -10.284900   -7.779290   16.423500     1XA   0  0.00000  0.00000 UNCH H62B   31
  41    23 1     0 0     0 0     0 0     0 0     0 0   -9.922640   -6.697960   17.769800     1XA   0  0.00000  0.00000 UNCH H63B   32
   33    [COVXIU,33,33,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1     7 1     0 0     0 0     0 0  -10.815800   -4.041500   17.646000     1XA   0  0.10000  0.10000 COVX C1      1
   2     1 2     3 1    20 1     0 0     0 0     0 0   -9.790130   -3.193770   17.214500     1XA   0 -0.15000 -0.15000 COVX C2      2
   2     2 1     4 2    21 1     0 0     0 0     0 0   -9.749460   -2.734300   15.895400     1XA   0 -0.15000 -0.15000 COVX C3      3
   2     3 2     5 1     8 1     0 0     0 0     0 0  -10.714900   -3.170120   14.986900     1XA   0 -0.00900 -0.00900 COVX C4      4
   2     4 1     6 2    22 1     0 0     0 0     0 0  -11.718600   -4.053960   15.388900     1XA   0 -0.15000 -0.15000 COVX C5      5
   2     1 1     5 2    23 1     0 0     0 0     0 0  -11.747800   -4.504930   16.711201     1XA   0 -0.15000 -0.15000 COVX C6      6
  25     1 1    24 1    25 1     0 0     0 0     0 0  -10.781200   -4.587780   18.934500     1XA   0 -0.90000 -0.90000 COVX N7      7
  49     4 1     9 2    10 2    11 1     0 0     0 0  -10.697900   -2.576690   13.313400     1XA   0  1.44700  1.44700 COVX S8      8
  15     8 2     0 0     0 0     0 0     0 0     0 0  -12.076600   -2.278320   12.974600     1XA   0 -0.65000 -0.65000 COVX O9      9
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.683480   -1.552790   13.175500     1XA   0 -0.65000 -0.65000 COVX O10    10
 201     8 1    12 1    26 1     0 0     0 0     0 0  -10.289700   -3.911810   12.416400     1XA   0 -0.75700 -0.75700 COVX N11    11
   2    11 1    13 2    17 1     0 0     0 0     0 0   -8.943700   -4.244840   12.339400     1XA   0  0.81900  0.81900 COVX C12    12
  25    12 2    14 1     0 0     0 0     0 0     0 0   -8.593220   -4.750580   11.153700     1XA   0 -0.62000 -0.62000 COVX N13    13
   2    13 1    15 2    18 1     0 0     0 0     0 0   -7.335600   -5.227730   11.066800     1XA   0  0.16650  0.16650 COVX C14    14
   2    14 2    16 1    27 1     0 0     0 0     0 0   -6.471960   -5.238280   12.146900     1XA   0 -0.15000 -0.15000 COVX C15    15
   2    15 1    17 2    19 1     0 0     0 0     0 0   -6.962560   -4.738680   13.338800     1XA   0  0.16650  0.16650 COVX C16    16
  25    12 1    16 2     0 0     0 0     0 0     0 0   -8.213740   -4.255230   13.453900     1XA   0 -0.62000 -0.62000 COVX N17    17
   3    14 1    28 1    29 1    30 1     0 0     0 0   -6.892690   -5.768690    9.740720     1XA   0  0.14350  0.14350 COVX C18    18
   3    16 1    31 1    32 1    33 1     0 0     0 0   -6.105910   -4.730620   14.568400     1XA   0  0.14350  0.14350 COVX C19    19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.011750   -2.880800   17.905399     1XA   0  0.15000  0.15000 COVX H2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.954410   -2.062300   15.581400     1XA   0  0.15000  0.15000 COVX H3     21
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.467500   -4.401280   14.681600     1XA   0  0.15000  0.15000 COVX H5     22
  41     6 1     0 0     0 0     0 0     0 0     0 0  -12.510500   -5.220220   17.007999     1XA   0  0.15000  0.15000 COVX H6     23
  43     7 1     0 0     0 0     0 0     0 0     0 0  -10.315500   -3.997170   19.616501     1XA   0  0.40000  0.40000 COVX H71    24
  43     7 1     0 0     0 0     0 0     0 0     0 0  -11.683600   -4.916210   19.264000     1XA   0  0.40000  0.40000 COVX H72    25
  45    11 1     0 0     0 0     0 0     0 0     0 0  -10.767400   -3.969690   11.525600     1XA   0  0.42000  0.42000 COVX H11    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.464450   -5.627420   12.066000     1XA   0  0.15000  0.15000 COVX H15    27
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.689500   -5.675280    8.995770     1XA   0  0.00000  0.00000 COVX H181   28
  41    18 1     0 0     0 0     0 0     0 0     0 0   -6.633760   -6.828120    9.832020     1XA   0  0.00000  0.00000 COVX H182   29
  41    18 1     0 0     0 0     0 0     0 0     0 0   -6.021140   -5.214890    9.378060     1XA   0  0.00000  0.00000 COVX H183   30
  41    19 1     0 0     0 0     0 0     0 0     0 0   -5.820770   -5.752460   14.837200     1XA   0  0.00000  0.00000 COVX H191   31
  41    19 1     0 0     0 0     0 0     0 0     0 0   -6.643580   -4.292700   15.415700     1XA   0  0.00000  0.00000 COVX H192   32
  41    19 1     0 0     0 0     0 0     0 0     0 0   -5.202130   -4.137970   14.396100     1XA   0  0.00000  0.00000 COVX H193   33
   32    [COWTIR,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 1     4 1     7 1     0 0     0 0   -6.848370   -5.810920   14.413300     1XA   0  1.17120  1.17120 UNCH P1      1
  16     1 1    17 1     0 0     0 0     0 0     0 0   -6.173220   -4.585700   13.593500     1XA   0 -0.77120 -0.77120 UNCH O1      2
  18     1 1     0 0     0 0     0 0     0 0     0 0   -6.692170   -7.057780   13.607500     1XA   0 -0.95000 -0.95000 UNCH O2      3
  18     1 1     0 0     0 0     0 0     0 0     0 0   -6.388020   -5.628190   15.842800     1XA   0 -0.95000 -0.95000 UNCH O3      4
  16    12 1    28 1     0 0     0 0     0 0     0 0   -7.915480   -2.691660   13.606600     1XA   0 -0.53250 -0.53250 UNCH O12     5
  32     7 1     8 1    19 1    20 1     0 0     0 0   -8.781610   -4.356870   15.797000     1XA   0 -0.90600 -0.90600 UNCH N1      6
   3     1 1     6 1    11 1    18 1     0 0     0 0   -8.692600   -5.264570   14.558200     1XA   0  0.64650  0.64650 UNCH C1      7
   3     6 1     9 1    10 1    21 1     0 0     0 0  -10.037400   -4.331980   16.561199     1XA   0  0.50300  0.50300 UNCH C2      8
   3     8 1    22 1    23 1    24 1     0 0     0 0  -10.042000   -3.071920   17.418800     1XA   0  0.00000  0.00000 UNCH C3      9
   3     8 1    25 1    26 1    27 1     0 0     0 0  -10.145000   -5.580590   17.427401     1XA   0  0.00000  0.00000 UNCH C4     10
   2     7 1    12 2    16 1     0 0     0 0     0 0   -9.298250   -4.624140   13.336800     1XA   0 -0.14350 -0.14350 UNCH C11    11
   2     5 1    11 2    13 1     0 0     0 0     0 0   -8.902280   -3.348250   12.924600     1XA   0  0.08250  0.08250 UNCH C12    12
   2    12 1    14 2    29 1     0 0     0 0     0 0   -9.493020   -2.711390   11.840800     1XA   0 -0.15000 -0.15000 UNCH C13    13
   2    13 2    15 1    30 1     0 0     0 0     0 0  -10.487400   -3.371280   11.122600     1XA   0 -0.15000 -0.15000 UNCH C14    14
   2    14 1    16 2    31 1     0 0     0 0     0 0  -10.881300   -4.656800   11.495900     1XA   0 -0.15000 -0.15000 UNCH C15    15
   2    11 1    15 2    32 1     0 0     0 0     0 0  -10.291600   -5.281480   12.598200     1XA   0 -0.15000 -0.15000 UNCH C16    16
  42     2 1     0 0     0 0     0 0     0 0     0 0   -5.234260   -4.845740   13.474100     1XA   0  0.50000  0.50000 UNCH H1     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.208200   -6.192800   14.825100     1XA   0  0.00000  0.00000 UNCH H2     18
  44     6 1     0 0     0 0     0 0     0 0     0 0   -8.472960   -3.432060   15.462000     1XA   0  0.45000  0.45000 UNCH H3     19
  44     6 1     0 0     0 0     0 0     0 0     0 0   -7.950490   -4.699030   16.345600     1XA   0  0.45000  0.45000 UNCH H4     20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.863900   -4.285920   15.844000     1XA   0  0.00000  0.00000 UNCH H5     21
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.967900   -3.003200   17.999599     1XA   0  0.00000  0.00000 UNCH H6     22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.973780   -2.173430   16.795601     1XA   0  0.00000  0.00000 UNCH H7     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.201030   -3.060370   18.121099     1XA   0  0.00000  0.00000 UNCH H8     24
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.058200   -5.550340   18.031601     1XA   0  0.00000  0.00000 UNCH H9     25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.186500   -6.490680   16.821400     1XA   0  0.00000  0.00000 UNCH H10    26
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.293850   -5.669530   18.111601     1XA   0  0.00000  0.00000 UNCH H11    27
  42     5 1     0 0     0 0     0 0     0 0     0 0   -7.086430   -3.209240   13.427100     1XA   0  0.45000  0.45000 UNCH H12    28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.172690   -1.716030   11.546600     1XA   0  0.15000  0.15000 UNCH H13    29
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.946700   -2.889660   10.262800     1XA   0  0.15000  0.15000 UNCH H14    30
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.645400   -5.176280   10.921700     1XA   0  0.15000  0.15000 UNCH H15    31
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.609700   -6.288290   12.863800     1XA   0  0.15000  0.15000 UNCH H16    32
   23    [COXBAS,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     8 1     7 1     6 1     5 2     0 0     0 0   -9.081630   -4.931620   14.083300     1XA   0  1.24240  1.24240 COXB P1      1
  49     9 1     8 1     0 0     0 0     0 0     0 0   -7.144150   -3.636440   15.966000     1XA   0 -0.46000 -0.46000 COXB S1      2
  49    10 1     9 1     0 0     0 0     0 0     0 0   -8.817800   -1.161980   16.161100     1XA   0 -0.46000 -0.46000 COXB S2      3
  49    10 1     8 1     0 0     0 0     0 0     0 0   -8.046570   -2.191110   13.451700     1XA   0 -0.46000 -0.46000 COXB S3      4
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.387100   -4.538630   14.714800     1XA   0 -0.70000 -0.70000 COXB O1      5
  16     1 1    11 1     0 0     0 0     0 0     0 0   -9.221260   -5.183700   12.489300     1XA   0 -0.55120 -0.55120 COXB O2      6
  16     1 1    12 1     0 0     0 0     0 0     0 0   -8.564510   -6.371500   14.611700     1XA   0 -0.55120 -0.55120 COXB O3      7
   3     1 1     2 1     4 1    13 1     0 0     0 0   -7.718940   -3.774470   14.259100     1XA   0  0.46000  0.46000 COXB C1      8
   3     2 1     3 1    15 1    14 1     0 0     0 0   -8.565910   -2.844780   16.747700     1XA   0  0.46000  0.46000 COXB C2      9
   3     3 1     4 1    23 1    16 1     0 0     0 0   -9.368870   -1.530610   14.488000     1XA   0  0.46000  0.46000 COXB C3     10
   3     6 1    19 1    18 1    17 1     0 0     0 0  -10.373800   -5.879150   12.053100     1XA   0  0.28000  0.28000 COXB C4     11
   3     7 1    22 1    21 1    20 1     0 0     0 0   -7.388970   -6.946990   14.078800     1XA   0  0.28000  0.28000 COXB C5     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.877820   -4.199570   13.703900     1XA   0  0.00000  0.00000 COXB H1     13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.341130   -2.779160   17.816799     1XA   0  0.00000  0.00000 COXB H21    14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.474780   -3.442230   16.668699     1XA   0  0.00000  0.00000 COXB H22    15
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.259300   -2.159660   14.485200     1XA   0  0.00000  0.00000 COXB H32    16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.264500   -6.104830   10.989400     1XA   0  0.00000  0.00000 COXB H41    17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.260300   -5.255050   12.193100     1XA   0  0.00000  0.00000 COXB H42    18
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.485800   -6.816750   12.604300     1XA   0  0.00000  0.00000 COXB H43    19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.392360   -8.016240   14.305600     1XA   0  0.00000  0.00000 COXB H51    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.508880   -6.496160   14.543000     1XA   0  0.00000  0.00000 COXB H52    21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.341530   -6.821140   12.994400     1XA   0  0.00000  0.00000 COXB H53    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.673590   -0.580465   14.038300     1XA   0  0.00000  0.00000 COXB H2     23
   15    [COXZEU,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     8 1     7 1     0 0     0 0     0 0     0 0   -8.696590   -6.005180   13.021900     1XA   0 -0.37100 -0.37100 COXZ S1      1
  49     7 2     0 0     0 0     0 0     0 0     0 0   -6.646380   -5.978150   15.187300     1XA   0 -0.38000 -0.38000 COXZ S2      2
  25     7 1     6 2     0 0     0 0     0 0     0 0   -8.559440   -4.091690   14.910500     1XA   0 -0.66100 -0.66100 COXZ N1      3
  25    14 1    12 1     6 1     0 0     0 0     0 0   -7.402330   -2.728380   13.314200     1XA   0 -0.85000 -0.85000 COXZ N2      4
  25    15 1    13 1     6 1     0 0     0 0     0 0   -8.777920   -1.820110   14.789000     1XA   0 -0.85000 -0.85000 COXZ N3      5
   2     3 2     4 1     5 1     0 0     0 0     0 0   -8.241370   -2.979900   14.345400     1XA   0  0.55000  0.55000 COXZ C1      6
   2     1 1     2 2     3 1     0 0     0 0     0 0   -7.973040   -5.244660   14.454400     1XA   0  0.73200  0.73200 COXZ C2      7
   3     1 1    11 1    10 1     9 1     0 0     0 0  -10.437500   -5.886400   13.487800     1XA   0  0.23000  0.23000 COXZ C3      8
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.603100   -6.325680   14.475300     1XA   0  0.00000  0.00000 COXZ H1      9
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.041300   -6.434690   12.759600     1XA   0  0.00000  0.00000 COXZ H2     10
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.768900   -4.844660   13.491800     1XA   0  0.00000  0.00000 COXZ H3     11
  43     4 1     0 0     0 0     0 0     0 0     0 0   -7.132420   -3.534670   12.760100     1XA   0  0.40000  0.40000 COXZ H4     12
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.083860   -1.087950   14.890300     1XA   0  0.40000  0.40000 COXZ H5     13
  43     4 1     0 0     0 0     0 0     0 0     0 0   -7.725310   -1.975250   12.716400     1XA   0  0.40000  0.40000 COXZ H6     14
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.263100   -1.965820   15.670000     1XA   0  0.40000  0.40000 COXZ H7     15
   26    [COYMOS,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     6 2     0 0     0 0     0 0     0 0     0 0   -8.299320   -7.239100   15.037400     1XA   0 -0.57000 -0.57000 COYK O1      1
  15     7 2     0 0     0 0     0 0     0 0     0 0  -11.369200   -7.207870   13.026200     1XA   0 -0.57000 -0.57000 COYK O2      2
  25     6 1    16 1    17 1     0 0     0 0     0 0   -7.664170   -6.296570   13.076800     1XA   0 -0.80000 -0.80000 COYK N1      3
  25     7 1    18 1    19 1     0 0     0 0     0 0  -11.148800   -5.161340   12.075400     1XA   0 -0.80000 -0.80000 COYK N2      4
  25     8 1     9 1    10 1     0 0     0 0     0 0   -9.785080   -4.222250   14.323900     1XA   0 -0.43800 -0.43800 COYK N3      5
   2     1 2     3 1     9 1     0 0     0 0     0 0   -8.551380   -6.489570   14.100900     1XA   0  0.63000  0.63000 COYK C1      6
   2     2 2     4 1     9 1     0 0     0 0     0 0  -10.832300   -6.108270   13.013200     1XA   0  0.63000  0.63000 COYK C2      7
   3     5 1     9 1    20 1    21 1     0 0     0 0  -10.362100   -5.114830   15.321200     1XA   0 -0.03100 -0.03100 COYK C3      8
   3     5 1     6 1     7 1     8 1     0 0     0 0   -9.817650   -5.701250   14.036100     1XA   0  0.16900  0.16900 COYK C4      9
   2     5 1    11 2    15 1     0 0     0 0     0 0   -8.567040   -3.540000   14.573000     1XA   0  0.10000  0.10000 COYK C5     10
   2    10 2    12 1    22 1     0 0     0 0     0 0   -8.330580   -2.388320   13.803000     1XA   0 -0.15000 -0.15000 COYK C6     11
   2    11 1    13 2    23 1     0 0     0 0     0 0   -7.164590   -1.633970   13.957400     1XA   0 -0.15000 -0.15000 COYK C7     12
   2    12 2    14 1    24 1     0 0     0 0     0 0   -6.211180   -2.016790   14.894600     1XA   0 -0.15000 -0.15000 COYK C8     13
   2    13 1    15 2    25 1     0 0     0 0     0 0   -6.428910   -3.147440   15.676600     1XA   0 -0.15000 -0.15000 COYK C9     14
   2    10 1    14 2    26 1     0 0     0 0     0 0   -7.598840   -3.899700   15.520200     1XA   0 -0.15000 -0.15000 COYK C10    15
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.747000   -6.708140   13.186000     1XA   0  0.37000  0.37000 COYK H11    16
  43     3 1     0 0     0 0     0 0     0 0     0 0   -7.761120   -5.509680   12.449300     1XA   0  0.37000  0.37000 COYK H21    17
  43     4 1     0 0     0 0     0 0     0 0     0 0  -10.902600   -4.197310   12.266400     1XA   0  0.37000  0.37000 COYK H12    18
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.955600   -5.348810   11.495500     1XA   0  0.37000  0.37000 COYK H22    19
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.433900   -5.004910   15.426500     1XA   0  0.10000  0.10000 COYK H13    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.824390   -5.267900   16.245001     1XA   0  0.10000  0.10000 COYK H23    21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.070260   -2.068270   13.072600     1XA   0  0.15000  0.15000 COYK H6     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.006640   -0.746466   13.350300     1XA   0  0.15000  0.15000 COYK H7     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.303550   -1.432430   15.021500     1XA   0  0.15000  0.15000 COYK H8     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.689700   -3.448000   16.415400     1XA   0  0.15000  0.15000 COYK H9     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.720100   -4.771970   16.156601     1XA   0  0.15000  0.15000 COYK H10    26
   18    [COYNAF,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     2 1    13 1    14 1     0 0     0 0     0 0   -7.218740   -1.610300   15.181800     1XA   0 -0.72900 -0.72900 UNCH N2      1
  25     1 1     5 1    12 1     0 0     0 0     0 0   -7.887980   -2.793240   14.840200     1XA   0 -0.11100 -0.11100 UNCH N1      2
  15     5 2     0 0     0 0     0 0     0 0     0 0   -9.719110   -2.666580   16.306700     1XA   0 -0.57000 -0.57000 UNCH O1      3
  15    12 2     0 0     0 0     0 0     0 0     0 0   -6.336450   -3.723960   13.341400     1XA   0 -0.57000 -0.57000 UNCH O2      4
   2     2 1     3 2     6 1     0 0     0 0     0 0   -9.069780   -3.191670   15.421300     1XA   0  0.54380  0.54380 UNCH C1      5
   2     5 1     7 2    11 1     0 0     0 0     0 0   -9.406760   -4.467270   14.785600     1XA   0  0.08620  0.08620 UNCH C2      6
   2     6 2     8 1    15 1     0 0     0 0     0 0  -10.497700   -5.293420   14.973900     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 1     9 2    16 1     0 0     0 0     0 0  -10.543000   -6.472390   14.222800     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 2    10 1    17 1     0 0     0 0     0 0   -9.510130   -6.795250   13.317400     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     9 1    11 2    18 1     0 0     0 0     0 0   -8.412800   -5.945120   13.146200     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2     6 1    10 2    12 1     0 0     0 0     0 0   -8.391130   -4.784740   13.895300     1XA   0  0.08620  0.08620 UNCH C7     11
   2     2 1     4 2    11 1     0 0     0 0     0 0   -7.390770   -3.716510   13.949400     1XA   0  0.54380  0.54380 UNCH C8     12
  43     1 1     0 0     0 0     0 0     0 0     0 0   -6.214890   -1.792460   15.111800     1XA   0  0.36000  0.36000 UNCH H5     13
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.417530   -1.416530   16.166000     1XA   0  0.36000  0.36000 UNCH H6     14
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.284300   -5.035500   15.675900     1XA   0  0.15000  0.15000 UNCH H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.385500   -7.152620   14.337900     1XA   0  0.15000  0.15000 UNCH H2     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.569460   -7.720300   12.745900     1XA   0  0.15000  0.15000 UNCH H3     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.610430   -6.183900   12.455300     1XA   0  0.15000  0.15000 UNCH H4     18
   27    [COYVIV,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0  -10.096700   -4.946180   16.705500     1XA   0 -0.08000 -0.08000 UNCH S11     1
   2     1 1     3 2    12 1     0 0     0 0     0 0  -10.771300   -3.366060   16.748100     1XA   0  0.46210  0.46210 UNCH C21     2
  25     2 2     4 1     0 0     0 0     0 0     0 0  -10.008900   -2.447190   16.197500     1XA   0 -0.33810 -0.33810 UNCH N31     3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -8.834910   -2.966730   15.696700     1XA   0 -0.33810 -0.33810 UNCH N41     4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -8.754400   -4.269270   15.877600     1XA   0  0.32510  0.32510 UNCH C51     5
   2     5 1     7 2    11 1     0 0     0 0     0 0   -7.653530   -5.104490   15.404500     1XA   0  0.05300  0.05300 UNCH C61     6
   2     6 2     8 1    20 1     0 0     0 0     0 0   -6.835210   -5.756200   16.345100     1XA   0 -0.15000 -0.15000 UNCH C71     7
   2     7 1     9 2    21 1     0 0     0 0     0 0   -5.743570   -6.526770   15.936500     1XA   0 -0.15000 -0.15000 UNCH C81     8
   2     8 2    10 1    22 1     0 0     0 0     0 0   -5.448480   -6.657050   14.582300     1XA   0 -0.15000 -0.15000 UNCH C91     9
   2     9 1    11 2    23 1     0 0     0 0     0 0   -6.243850   -6.018130   13.632400     1XA   0 -0.15000 -0.15000 UNCH C101   10
   2     6 1    10 2    13 1     0 0     0 0     0 0   -7.338110   -5.239350   14.040700     1XA   0 -0.00900 -0.00900 UNCH C111   11
  25     2 1    18 1    19 1     0 0     0 0     0 0  -11.980000   -3.129840   17.295300     1XA   0 -0.88400 -0.88400 UNCH N121   12
  49    11 1    14 2    15 2    16 1     0 0     0 0   -8.362710   -4.501700   12.781300     1XA   0  1.44700  1.44700 UNCH S131   13
  15    13 2     0 0     0 0     0 0     0 0     0 0   -9.737630   -4.801810   13.112600     1XA   0 -0.65000 -0.65000 UNCH O141   14
  15    13 2     0 0     0 0     0 0     0 0     0 0   -7.809640   -4.866350   11.494000     1XA   0 -0.65000 -0.65000 UNCH O151   15
  25    13 1    17 1    24 1     0 0     0 0     0 0   -8.122080   -2.852830   12.986000     1XA   0 -0.91370 -0.91370 UNCH N161   16
   3    16 1    25 1    26 1    27 1     0 0     0 0   -6.777970   -2.310930   12.823100     1XA   0  0.35570  0.35570 UNCH C171   17
  43    12 1     0 0     0 0     0 0     0 0     0 0  -12.630700   -3.907090   17.311701     1XA   0  0.40000  0.40000 UNCH H1     18
  43    12 1     0 0     0 0     0 0     0 0     0 0  -12.414400   -2.259250   17.005301     1XA   0  0.40000  0.40000 UNCH H2     19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.034630   -5.658270   17.411600     1XA   0  0.15000  0.15000 UNCH H3     20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.121670   -7.023790   16.678101     1XA   0  0.15000  0.15000 UNCH H4     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -4.601220   -7.261110   14.264600     1XA   0  0.15000  0.15000 UNCH H5     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.008770   -6.140620   12.576300     1XA   0  0.15000  0.15000 UNCH H6     23
  43    16 1     0 0     0 0     0 0     0 0     0 0   -8.672890   -2.473660   13.766800     1XA   0  0.42000  0.42000 UNCH H7     24
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.289080   -2.706840   11.929600     1XA   0  0.00000  0.00000 UNCH H8     25
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.169020   -2.521270   13.706000     1XA   0  0.00000  0.00000 UNCH H9     26
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.847240   -1.224700   12.713000     1XA   0  0.00000  0.00000 UNCH H10    27
   29    [CUBTUO,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    10 1    11 2    17 1     0 0     0 0     0 0  -10.619100   -2.833880   13.707500     1XA   0 -0.70000 -0.70000 CUBT N1      1
  25    11 1    12 1    19 1     0 0     0 0     0 0  -12.617800   -2.111070   13.897800     1XA   0 -0.70000 -0.70000 CUBT N2      2
   2     4 2     8 1     9 1     0 0     0 0     0 0   -8.883320   -4.470370   15.327400     1XA   0 -0.14350 -0.14350 CUBT C1      3
   2     3 2     5 1    13 1     0 0     0 0     0 0   -8.619160   -5.572610   14.474100     1XA   0 -0.14350 -0.14350 CUBT C2      4
   2     4 1     6 2    14 1     0 0     0 0     0 0   -7.297270   -5.786220   14.015400     1XA   0 -0.14350 -0.14350 CUBT C3      5
   2     5 2     7 1    15 1     0 0     0 0     0 0   -6.284090   -4.880130   14.365400     1XA   0 -0.15000 -0.15000 CUBT C4      6
   2     6 1     8 2    16 1     0 0     0 0     0 0   -6.553050   -3.788800   15.183100     1XA   0 -0.15000 -0.15000 CUBT C5      7
   2     3 1     7 2    29 1     0 0     0 0     0 0   -7.840920   -3.586980   15.664500     1XA   0 -0.15000 -0.15000 CUBT C6      8
   3     3 1    10 1    21 1    22 1     0 0     0 0  -10.268200   -4.162850   15.858800     1XA   0  0.31150  0.31150 CUBT C7      9
   2     1 1     9 1    12 2     0 0     0 0     0 0  -11.074700   -3.319560   14.933400     1XA   0  0.18200  0.18200 CUBT C8     10
   2     1 2     2 1    18 1     0 0     0 0     0 0  -11.552700   -2.108530   13.092500     1XA   0  0.65000  0.65000 CUBT C9     11
   2     2 1    10 2    20 1     0 0     0 0     0 0  -12.361000   -2.843740   15.036100     1XA   0  0.20000  0.20000 CUBT C10    12
   3     4 1    23 1    24 1    25 1     0 0     0 0   -9.712990   -6.552730   14.120000     1XA   0  0.14350  0.14350 CUBT C11    13
   3     5 1    26 1    27 1    28 1     0 0     0 0   -6.928260   -6.964410   13.149900     1XA   0  0.14350  0.14350 CUBT C12    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.264310   -5.032520   14.013800     1XA   0  0.15000  0.15000 CUBT H1     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.750770   -3.107380   15.457900     1XA   0  0.15000  0.15000 CUBT H2     16
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.686140   -3.016890   13.334900     1XA   0  0.45000  0.45000 CUBT H3     17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.464800   -1.615730   12.131200     1XA   0  0.15000  0.15000 CUBT H4     18
  43     2 1     0 0     0 0     0 0     0 0     0 0  -13.492500   -1.633680   13.689200     1XA   0  0.45000  0.45000 CUBT H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0  -13.136400   -2.930980   15.778000     1XA   0  0.15000  0.15000 CUBT H6     20
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.815300   -5.087220   16.074400     1XA   0  0.00000  0.00000 CUBT H7     21
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.188200   -3.633730   16.816900     1XA   0  0.00000  0.00000 CUBT H8     22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.663700   -6.041290   13.942900     1XA   0  0.00000  0.00000 CUBT H9     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.499860   -7.097580   13.196200     1XA   0  0.00000  0.00000 CUBT H10    24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.839060   -7.276260   14.931300     1XA   0  0.00000  0.00000 CUBT H11    25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.254620   -7.899510   13.616300     1XA   0  0.00000  0.00000 CUBT H12    26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.385950   -6.864120   12.160800     1XA   0  0.00000  0.00000 CUBT H13    27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.844390   -7.037380   13.009200     1XA   0  0.00000  0.00000 CUBT H14    28
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.020880   -2.734700   16.318100     1XA   0  0.15000  0.15000 CUBT H15    29
   27    [CUCDAF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    21 1     4 1     0 0     0 0     0 0     0 0   -8.783870   -3.184510   11.643200     1XA   0 -0.68000 -0.68000 CUCD O1      1
  16     6 1     5 1     0 0     0 0     0 0     0 0   -6.371610   -3.054300   13.420900     1XA   0 -0.29600 -0.29600 CUCD O2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0   -6.677690   -4.876670   16.343500     1XA   0 -0.57000 -0.57000 CUCD O3      3
   3     1 1    14 1    12 1     5 1     0 0     0 0   -8.500080   -4.124570   12.676700     1XA   0  0.51850  0.51850 CUCD C1      4
   3     2 1     4 1    16 1     6 1     0 0     0 0   -6.997210   -4.173290   12.774900     1XA   0 -0.04700 -0.04700 CUCD C2      5
   3     2 1     5 1    17 1     7 1     0 0     0 0   -6.325180   -4.331540   14.097100     1XA   0  0.04800  0.04800 CUCD C3      6
   2     3 2     6 1    13 1     0 0     0 0     0 0   -7.149490   -4.417830   15.312000     1XA   0  0.48380  0.48380 CUCD C4      7
   2    18 1    13 1     9 2     0 0     0 0     0 0   -9.188980   -3.650930   16.448400     1XA   0 -0.15000 -0.15000 CUCD C5      8
   2     8 2    19 1    10 1     0 0     0 0     0 0  -10.478800   -3.141580   16.458099     1XA   0 -0.15000 -0.15000 CUCD C6      9
   2     9 1    20 1    11 2     0 0     0 0     0 0  -11.133500   -2.910860   15.253400     1XA   0 -0.15000 -0.15000 CUCD C7     10
   2    10 2    15 1    12 1     0 0     0 0     0 0  -10.522900   -3.202570   14.016300     1XA   0 -0.14350 -0.14350 CUCD C8     11
   2     4 1    11 1    13 2     0 0     0 0     0 0   -9.196520   -3.719670   13.986200     1XA   0 -0.14350 -0.14350 CUCD C9     12
   2     7 1     8 1    12 2     0 0     0 0     0 0   -8.549200   -3.927670   15.231200     1XA   0  0.08620  0.08620 CUCD C10    13
   3     4 1    24 1    23 1    22 1     0 0     0 0   -9.000210   -5.506320   12.228000     1XA   0  0.00000  0.00000 CUCD C11    14
   3    11 1    27 1    26 1    25 1     0 0     0 0  -11.327900   -2.893210   12.777500     1XA   0  0.14350  0.14350 CUCD C12    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.515510   -4.558250   11.885400     1XA   0  0.10000  0.10000 CUCD H2     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.369220   -4.839060   14.129800     1XA   0  0.10000  0.10000 CUCD H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.674190   -3.819640   17.392799     1XA   0  0.15000  0.15000 CUCD H5     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.971100   -2.917070   17.400900     1XA   0  0.15000  0.15000 CUCD H6     19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.142200   -2.500340   15.282800     1XA   0  0.15000  0.15000 CUCD H7     20
  42     1 1     0 0     0 0     0 0     0 0     0 0   -8.465670   -2.323170   11.971000     1XA   0  0.40000  0.40000 CUCD H101   21
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.084300   -5.530460   12.083500     1XA   0  0.00000  0.00000 CUCD H111   22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.556520   -5.787070   11.265200     1XA   0  0.00000  0.00000 CUCD H112   23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.742250   -6.283070   12.957100     1XA   0  0.00000  0.00000 CUCD H113   24
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.965800   -1.970150   12.314600     1XA   0  0.00000  0.00000 CUCD H121   25
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.295100   -3.710440   12.054500     1XA   0  0.00000  0.00000 CUCD H122   26
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.386800   -2.745800   13.019300     1XA   0  0.00000  0.00000 CUCD H123   27
   29    [CUCHOX,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     9 1    16 1     0 0     0 0     0 0     0 0   -7.290650   -6.578450   14.654300     1XA   0 -0.68000 -0.68000 UNCH O2      1
   3    11 1    24 1    25 1    26 1     0 0     0 0  -10.423700   -2.316990   12.558400     1XA   0  0.06100  0.06100 UNCH C10     2
  15     8 2     0 0     0 0     0 0     0 0     0 0   -7.903550   -2.406790   14.610000     1XA   0 -0.57000 -0.57000 UNCH O3      3
   2     6 1     7 1    14 2     0 0     0 0     0 0   -9.922980   -5.334410   12.659200     1XA   0  0.50900  0.50900 UNCH C2      4
  15    11 2     0 0     0 0     0 0     0 0     0 0  -11.391500   -2.753740   14.711400     1XA   0 -0.57000 -0.57000 UNCH O4      5
   3     4 1    10 1    11 1    12 1     0 0     0 0  -10.004700   -4.473520   13.869700     1XA   0  0.00000  0.00000 UNCH C1      6
   3     4 1     9 1    19 1    20 1     0 0     0 0   -8.663190   -6.159840   12.674400     1XA   0  0.06100  0.06100 UNCH C3      7
   2     3 2    10 1    15 1     0 0     0 0     0 0   -8.077520   -3.425370   15.267400     1XA   0  0.50900  0.50900 UNCH C7      8
   3     1 1     7 1    10 1    13 1     0 0     0 0   -7.791410   -5.552860   13.797600     1XA   0  0.37500  0.37500 UNCH C4      9
   3     6 1     8 1     9 1    12 1     0 0     0 0   -8.685560   -4.626240   14.618700     1XA   0 -0.09500 -0.09500 UNCH C5     10
   2     2 1     5 2     6 1     0 0     0 0     0 0  -10.672000   -3.136400   13.793500     1XA   0  0.50900  0.50900 UNCH C9     11
   3     6 1    10 1    17 1    18 1     0 0     0 0   -9.969130   -5.180730   15.217200     1XA   0 -0.20000 -0.20000 UNCH C6     12
   3     9 1    21 1    22 1    23 1     0 0     0 0   -6.579270   -4.843950   13.190400     1XA   0  0.00000  0.00000 UNCH C11    13
  15     4 2     0 0     0 0     0 0     0 0     0 0  -10.799100   -5.385850   11.812100     1XA   0 -0.57000 -0.57000 UNCH O1     14
   3     8 1    27 1    28 1    29 1     0 0     0 0   -7.711200   -3.555750   16.716400     1XA   0  0.06100  0.06100 UNCH C8     15
  42     1 1     0 0     0 0     0 0     0 0     0 0   -8.020500   -7.156680   14.933300     1XA   0  0.40000  0.40000 UNCH H2     16
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.415800   -4.673760   16.068701     1XA   0  0.10000  0.10000 UNCH H61    17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.142700   -6.250600   15.240100     1XA   0  0.10000  0.10000 UNCH H62    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.930480   -7.201370   12.880000     1XA   0  0.00000  0.00000 UNCH H31    19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.184530   -6.100320   11.692200     1XA   0  0.00000  0.00000 UNCH H32    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.913150   -4.456180   13.969500     1XA   0  0.00000  0.00000 UNCH H111   21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.977070   -5.544500   12.600100     1XA   0  0.00000  0.00000 UNCH H112   22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.876570   -4.012330   12.543000     1XA   0  0.00000  0.00000 UNCH H113   23
  41     2 1     0 0     0 0     0 0     0 0     0 0  -10.491200   -1.255180   12.811100     1XA   0  0.00000  0.00000 UNCH H101   24
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.173700   -2.559790   11.802100     1XA   0  0.00000  0.00000 UNCH H102   25
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.422820   -2.508990   12.163100     1XA   0  0.00000  0.00000 UNCH H103   26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.910010   -2.849990   16.952101     1XA   0  0.00000  0.00000 UNCH H81    27
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.350850   -4.566060   16.926800     1XA   0  0.00000  0.00000 UNCH H82    28
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.583960   -3.335860   17.335600     1XA   0  0.00000  0.00000 UNCH H83    29
   25    [CUCHUD,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     7 1     0 0     0 0     0 0     0 0   -8.530990   -4.679880   13.845700     1XA   0 -0.15750 -0.15750 UNCH S1      1
   2     1 1     3 2     6 1     0 0     0 0     0 0   -8.685660   -2.951290   13.965700     1XA   0 -0.09560 -0.09560 UNCH C2      2
   2     2 2     4 1    13 1     0 0     0 0     0 0   -8.337630   -2.010980   14.918700     1XA   0  0.30620  0.30620 UNCH C3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -8.706330   -0.734894   14.519500     1XA   0 -0.56530 -0.56530 UNCH N4      4
   2     4 2     6 1    18 1     0 0     0 0     0 0   -9.274510   -0.902108   13.347300     1XA   0  0.03650  0.03650 UNCH C5      5
  25     2 1     5 1    16 1     0 0     0 0     0 0   -9.282570   -2.218230   12.966500     1XA   0  0.04760  0.04760 UNCH N6      6
   2     1 1     8 2    12 1     0 0     0 0     0 0   -9.176080   -5.179060   15.442500     1XA   0  0.41150  0.41150 UNCH C7      7
  25     7 2     9 1     0 0     0 0     0 0     0 0  -10.126500   -4.381530   15.998000     1XA   0 -0.62000 -0.62000 UNCH N8      8
   2     8 1    10 2    19 1     0 0     0 0     0 0  -10.598900   -4.732300   17.213499     1XA   0  0.16000  0.16000 UNCH C9      9
   2     9 2    11 1    20 1     0 0     0 0     0 0  -10.180900   -5.854730   17.907900     1XA   0 -0.15000 -0.15000 UNCH C10    10
   2    10 1    12 2    21 1     0 0     0 0     0 0   -9.219290   -6.673710   17.324499     1XA   0 -0.15000 -0.15000 UNCH C11    11
   2     7 1    11 2    17 1     0 0     0 0     0 0   -8.708080   -6.336070   16.073900     1XA   0  0.08250  0.08250 UNCH C12    12
  31     3 1    14 1    15 2     0 0     0 0     0 0   -7.660320   -2.198840   16.178699     1XA   0  0.96100  0.96100 UNCH N13    13
  18    13 1     0 0     0 0     0 0     0 0     0 0   -6.835380   -3.122470   16.252399     1XA   0 -0.52000 -0.52000 UNCH O14    14
  15    13 2     0 0     0 0     0 0     0 0     0 0   -7.933350   -1.410990   17.096600     1XA   0 -0.52000 -0.52000 UNCH O15    15
   3     6 1    22 1    23 1    24 1     0 0     0 0   -9.851820   -2.706230   11.732300     1XA   0  0.25560  0.25560 UNCH C16    16
  16    12 1    25 1     0 0     0 0     0 0     0 0   -7.763500   -7.133770   15.489400     1XA   0 -0.53250 -0.53250 UNCH O17    17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.694100   -0.111846   12.736700     1XA   0  0.15000  0.15000 UNCH H5     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.346400   -4.062480   17.630501     1XA   0  0.15000  0.15000 UNCH H9     19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.595400   -6.085350   18.883400     1XA   0  0.15000  0.15000 UNCH H10    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.883340   -7.560430   17.852301     1XA   0  0.15000  0.15000 UNCH H11    21
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.066740   -3.202610   11.156400     1XA   0  0.00000  0.00000 UNCH H161   22
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.662700   -3.399270   11.970100     1XA   0  0.00000  0.00000 UNCH H162   23
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.248800   -1.866190   11.155900     1XA   0  0.00000  0.00000 UNCH H163   24
  42    17 1     0 0     0 0     0 0     0 0     0 0   -7.454230   -7.789510   16.135401     1XA   0  0.45000  0.45000 UNCH H17    25
   23    [CUDJAM,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    13 2     0 0     0 0     0 0     0 0     0 0   -6.607000   -3.004710   11.794200     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16     6 1    14 1     0 0     0 0     0 0     0 0  -10.430700   -7.093870   13.727500     1XA   0 -0.33700 -0.33700 UNCH O2      2
  16     5 1    15 1     0 0     0 0     0 0     0 0   -9.218740   -2.520230   17.068001     1XA   0 -0.33700 -0.33700 UNCH O3      3
  25     9 1    10 1    11 1     0 0     0 0     0 0   -8.692030   -5.018880   13.691000     1XA   0 -0.38800 -0.38800 UNCH N1      4
  25     3 1     8 2     0 0     0 0     0 0     0 0   -8.899600   -3.535160   16.158001     1XA   0 -0.51300 -0.51300 UNCH N2      5
  25     2 1     9 2     0 0     0 0     0 0     0 0  -10.683800   -6.051600   14.629100     1XA   0 -0.51300 -0.51300 UNCH N3      6
  25    13 1    16 1    17 1     0 0     0 0     0 0   -6.636450   -2.957040   14.070100     1XA   0 -0.80000 -0.80000 UNCH N4      7
   2     5 2     9 1    12 1     0 0     0 0     0 0   -9.967850   -3.972860   15.550400     1XA   0  0.38900  0.38900 UNCH C1      8
   2     4 1     6 2     8 1     0 0     0 0     0 0   -9.791390   -5.107100   14.534300     1XA   0  0.50000  0.50000 UNCH C2      9
   3     4 1    11 1    18 1    19 1     0 0     0 0   -8.850650   -5.134440   12.250200     1XA   0 -0.03100 -0.03100 UNCH C3     10
   3     4 1    10 1    13 1    20 1     0 0     0 0   -8.539840   -3.799300   12.890500     1XA   0  0.06900  0.06900 UNCH C4     11
   3     8 1    21 1    22 1    23 1     0 0     0 0  -11.370200   -3.473310   15.770700     1XA   0  0.06100  0.06100 UNCH C5     12
   2     1 2     7 1    11 1     0 0     0 0     0 0   -7.178960   -3.229650   12.850400     1XA   0  0.63000  0.63000 UNCH C6     13
  42     2 1     0 0     0 0     0 0     0 0     0 0  -11.098000   -7.758830   13.979400     1XA   0  0.40000  0.40000 UNCH H2     14
  42     3 1     0 0     0 0     0 0     0 0     0 0   -8.372530   -2.363380   17.528000     1XA   0  0.40000  0.40000 UNCH H3     15
  43     7 1     0 0     0 0     0 0     0 0     0 0   -5.671900   -2.661860   14.113400     1XA   0  0.37000  0.37000 UNCH H14    16
  43     7 1     0 0     0 0     0 0     0 0     0 0   -7.102430   -3.260530   14.921500     1XA   0  0.37000  0.37000 UNCH H24    17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.855540   -5.317000   11.897600     1XA   0  0.10000  0.10000 UNCH H13    18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.051280   -5.685500   11.775500     1XA   0  0.10000  0.10000 UNCH H23    19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.350460   -3.081940   12.930600     1XA   0  0.10000  0.10000 UNCH H4     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.003100   -3.711500   14.911400     1XA   0  0.00000  0.00000 UNCH H15    21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.783700   -3.947740   16.664600     1XA   0  0.00000  0.00000 UNCH H25    22
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.377800   -2.387790   15.899000     1XA   0  0.00000  0.00000 UNCH H35    23
   35    [CUDNEU,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     4 1     5 1     6 1     7 1     0 0     0 0   -8.406660   -6.259620   13.665700     1XA   0  0.32200  0.32200 UNCH SI1     1
  16     7 1    13 1     0 0     0 0     0 0     0 0   -9.006490   -4.419440   15.909700     1XA   0 -0.56000 -0.56000 UNCH O1      2
  16    12 1    14 1     0 0     0 0     0 0     0 0   -9.967030   -3.754040   12.332400     1XA   0 -0.68000 -0.68000 UNCH O2      3
   3     1 1    15 1    16 1    17 1     0 0     0 0   -9.998090   -7.199840   13.352600     1XA   0 -0.08050 -0.08050 UNCH C1      4
   3     1 1    18 1    19 1    20 1     0 0     0 0   -7.343170   -7.133910   14.943000     1XA   0 -0.08050 -0.08050 UNCH C2      5
   3     1 1    21 1    22 1    23 1     0 0     0 0   -7.452650   -6.041690   12.066300     1XA   0 -0.08050 -0.08050 UNCH C3      6
   3     1 1     2 1     8 1    12 1     0 0     0 0   -8.882900   -4.378630   14.460500     1XA   0  0.19950  0.19950 UNCH C4      7
   3     7 1     9 1    24 1    25 1     0 0     0 0   -7.659260   -3.448310   14.194500     1XA   0  0.00000  0.00000 UNCH C5      8
   3     8 1    10 1    26 1    27 1     0 0     0 0   -7.929500   -2.012380   14.655200     1XA   0  0.00000  0.00000 UNCH C6      9
   3     9 1    11 1    28 1    29 1     0 0     0 0   -9.190380   -1.437810   14.016500     1XA   0  0.00000  0.00000 UNCH C7     10
   3    10 1    12 1    30 1    31 1     0 0     0 0  -10.405100   -2.342500   14.228700     1XA   0  0.00000  0.00000 UNCH C8     11
   3     3 1     7 1    11 1    32 1     0 0     0 0  -10.141500   -3.779380   13.752200     1XA   0  0.28000  0.28000 UNCH C9     12
   3     2 1    33 1    34 1    35 1     0 0     0 0  -10.146400   -5.062180   16.456900     1XA   0  0.28000  0.28000 UNCH C10    13
  42     3 1     0 0     0 0     0 0     0 0     0 0  -10.753400   -3.330830   11.946200     1XA   0  0.40000  0.40000 UNCH H1     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.778580   -8.190670   12.943300     1XA   0  0.00000  0.00000 UNCH H11    15
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.627600   -6.670010   12.631800     1XA   0  0.00000  0.00000 UNCH H12    16
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.572300   -7.336380   14.272200     1XA   0  0.00000  0.00000 UNCH H13    17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.892050   -7.273810   15.878500     1XA   0  0.00000  0.00000 UNCH H21    18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.442170   -6.551760   15.157300     1XA   0  0.00000  0.00000 UNCH H22    19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.036220   -8.118080   14.576900     1XA   0  0.00000  0.00000 UNCH H23    20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.235240   -7.016000   11.618100     1XA   0  0.00000  0.00000 UNCH H31    21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.025560   -5.456910   11.341500     1XA   0  0.00000  0.00000 UNCH H32    22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.500180   -5.534010   12.243900     1XA   0  0.00000  0.00000 UNCH H33    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.404230   -3.426500   13.128300     1XA   0  0.00000  0.00000 UNCH H51    24
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.777560   -3.818990   14.732800     1XA   0  0.00000  0.00000 UNCH H52    25
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.070680   -1.380430   14.401200     1XA   0  0.00000  0.00000 UNCH H61    26
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.027580   -1.984140   15.747100     1XA   0  0.00000  0.00000 UNCH H62    27
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.394840   -0.446127   14.436000     1XA   0  0.00000  0.00000 UNCH H71    28
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.020600   -1.295700   12.942200     1XA   0  0.00000  0.00000 UNCH H72    29
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.252900   -1.917740   13.677900     1XA   0  0.00000  0.00000 UNCH H81    30
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.677200   -2.339430   15.290200     1XA   0  0.00000  0.00000 UNCH H82    31
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.027700   -4.390440   13.953400     1XA   0  0.00000  0.00000 UNCH H91    32
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.193700   -6.113290   16.170601     1XA   0  0.00000  0.00000 UNCH H101   33
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.060600   -5.019570   17.546700     1XA   0  0.00000  0.00000 UNCH H102   34
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.069800   -4.549240   16.179701     1XA   0  0.00000  0.00000 UNCH H103   35
   17    [CUDPAS,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2     6 1     0 0     0 0     0 0     0 0   -8.649950   -7.028200   14.668500     1XA   0 -0.62000 -0.62000 CUDP N1      1
   2     1 2     3 1    14 1     0 0     0 0     0 0   -8.429520   -6.167180   15.685700     1XA   0  0.16000  0.16000 CUDP C2      2
   2     2 1     4 2    15 1     0 0     0 0     0 0   -8.461650   -4.792050   15.548900     1XA   0 -0.15000 -0.15000 CUDP C3      3
   2     3 2     5 1     8 1     0 0     0 0     0 0   -8.720400   -4.253060   14.285100     1XA   0  0.08620  0.08620 CUDP C4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0   -8.919770   -5.109710   13.203600     1XA   0  0.08250  0.08250 CUDP C5      5
   2     1 1     5 2    16 1     0 0     0 0     0 0   -8.878990   -6.474790   13.452800     1XA   0  0.16000  0.16000 CUDP C6      6
  16     5 1    17 1     0 0     0 0     0 0     0 0   -9.133280   -4.722410   11.911600     1XA   0 -0.53250 -0.53250 CUDP O7      7
   2     4 1     9 2    11 1     0 0     0 0     0 0   -8.808140   -2.791760   14.169900     1XA   0  0.52880  0.52880 CUDP C8      8
  25     8 2    10 1     0 0     0 0     0 0     0 0   -8.013960   -1.818840   14.507800     1XA   0 -0.80000 -0.80000 CUDP N9      9
  18     9 1     0 0     0 0     0 0     0 0     0 0   -6.808180   -2.194900   15.037200     1XA   0 -0.65000 -0.65000 CUDP O10    10
  31     8 1    12 1    13 2     0 0     0 0     0 0  -10.027400   -2.252180   13.558500     1XA   0  0.87500  0.87500 CUDP N11    11
  18    11 1     0 0     0 0     0 0     0 0     0 0  -11.023100   -2.116670   14.290200     1XA   0 -0.52000 -0.52000 CUDP O12    12
  15    11 2     0 0     0 0     0 0     0 0     0 0  -10.002800   -2.093470   12.322400     1XA   0 -0.52000 -0.52000 CUDP O13    13
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.220540   -6.623990   16.648300     1XA   0  0.15000  0.15000 CUDP H1     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.275880   -4.142480   16.399799     1XA   0  0.15000  0.15000 CUDP H2     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.029120   -7.185240   12.645100     1XA   0  0.15000  0.15000 CUDP H3     16
  42     7 1     0 0     0 0     0 0     0 0     0 0   -8.977640   -3.761700   11.804300     1XA   0  0.45000  0.45000 CUDP H4     17
   25    [CUDPOG,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0  -11.557900   -5.009350   15.103100     1XA   0 -0.38000 -0.38000 UNCH S1      1
  25     5 1     6 1     9 1     0 0     0 0     0 0   -8.993690   -3.975200   15.299700     1XA   0 -0.47710 -0.47710 UNCH N1      2
  25     4 2     5 1     0 0     0 0     0 0     0 0  -10.388200   -3.587150   17.052099     1XA   0 -0.21100 -0.21100 UNCH N3      3
  25     3 2     6 1     0 0     0 0     0 0     0 0   -9.354480   -2.919920   17.299500     1XA   0 -0.24600 -0.24600 UNCH N4      4
   2     1 2     2 1     3 1     0 0     0 0     0 0  -10.268000   -4.206070   15.821600     1XA   0  0.65100  0.65100 UNCH C2      5
   3     2 1     4 1     7 1     8 1     0 0     0 0   -8.415000   -2.968890   16.152000     1XA   0  0.54610  0.54610 UNCH C5      6
   3     6 1    23 1    24 1    25 1     0 0     0 0   -7.044170   -3.330720   16.731701     1XA   0  0.00000  0.00000 UNCH C6      7
   3     6 1    20 1    21 1    22 1     0 0     0 0   -8.436400   -1.551460   15.558700     1XA   0  0.00000  0.00000 UNCH C7      8
   2     2 1    10 2    14 1     0 0     0 0     0 0   -8.318810   -4.638620   14.233500     1XA   0  0.11700  0.11700 UNCH C8      9
   2     9 2    11 1    15 1     0 0     0 0     0 0   -8.613910   -5.968310   13.897200     1XA   0 -0.15000 -0.15000 UNCH C9     10
   2    10 1    12 2    16 1     0 0     0 0     0 0   -7.942100   -6.633710   12.863900     1XA   0 -0.15000 -0.15000 UNCH C10    11
   2    11 2    13 1    17 1     0 0     0 0     0 0   -6.945160   -5.984890   12.148200     1XA   0 -0.15000 -0.15000 UNCH C11    12
   2    12 1    14 2    18 1     0 0     0 0     0 0   -6.615640   -4.676370   12.475900     1XA   0 -0.15000 -0.15000 UNCH C12    13
   2     9 1    13 2    19 1     0 0     0 0     0 0   -7.290590   -4.016450   13.511500     1XA   0 -0.15000 -0.15000 UNCH C13    14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.339610   -6.549840   14.457100     1XA   0  0.15000  0.15000 UNCH H9     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.197380   -7.664700   12.630900     1XA   0  0.15000  0.15000 UNCH H10    16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.423440   -6.498870   11.345500     1XA   0  0.15000  0.15000 UNCH H11    17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.833080   -4.160670   11.924500     1XA   0  0.15000  0.15000 UNCH H12    18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.991020   -2.995190   13.704200     1XA   0  0.15000  0.15000 UNCH H13    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.218330   -0.804202   16.331301     1XA   0  0.00000  0.00000 UNCH H61    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.422690   -1.310670   15.144500     1XA   0  0.00000  0.00000 UNCH H62    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.703150   -1.408410   14.763500     1XA   0  0.00000  0.00000 UNCH H63    22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.751700   -2.622400   17.515800     1XA   0  0.00000  0.00000 UNCH H71    23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.059460   -4.329020   17.184799     1XA   0  0.00000  0.00000 UNCH H72    24
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.255840   -3.321500   15.974000     1XA   0  0.00000  0.00000 UNCH H73    25
   11    [CUDREY,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     4 1     0 0     0 0     0 0     0 0   -9.471310   -5.308940   13.587000     1XA   0 -0.13300 -0.13300 CUDR S1      1
  25     7 1     5 1     4 2     0 0     0 0     0 0   -8.307290   -3.569880   15.051400     1XA   0 -0.68300 -0.68300 CUDR N1      2
  25    11 1    10 1     4 1     0 0     0 0     0 0  -10.625200   -3.655700   15.349200     1XA   0 -0.73200 -0.73200 CUDR N2      3
   2     1 1     2 2     3 1     0 0     0 0     0 0   -9.513750   -4.064710   14.778000     1XA   0  0.82500  0.82500 CUDR C1      4
   2     2 1     8 1     6 2     0 0     0 0     0 0   -7.296680   -4.167240   14.317500     1XA   0  0.18300  0.18300 CUDR C2      5
   2     1 1     5 2     9 1     0 0     0 0     0 0   -7.761080   -5.141690   13.466200     1XA   0 -0.11000 -0.11000 CUDR C3      6
  43     2 1     0 0     0 0     0 0     0 0     0 0   -8.171400   -2.829220   15.734000     1XA   0  0.45000  0.45000 CUDR H1      7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.260460   -3.866260   14.434300     1XA   0  0.15000  0.15000 CUDR H2      8
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.193730   -5.761580   12.783400     1XA   0  0.15000  0.15000 CUDR H3      9
  43     3 1     0 0     0 0     0 0     0 0     0 0  -10.610000   -2.924540   16.042500     1XA   0  0.45000  0.45000 CUDR H4     10
  43     3 1     0 0     0 0     0 0     0 0     0 0  -11.481600   -4.109410   15.057600     1XA   0  0.45000  0.45000 CUDR H5     11
   37    [CUFFAK,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    10 1    15 1     0 0     0 0     0 0     0 0  -12.103200   -1.474990   18.571501     1XA   0 -0.53250 -0.53250 UNCH O1      1
   2     4 2    28 1    37 1     0 0     0 0     0 0   -6.683220   -7.255380   15.827300     1XA   0 -0.15000 -0.15000 UNCH C17     2
  16    12 1    31 1     0 0     0 0     0 0     0 0   -6.916130   -0.479359   10.868100     1XA   0 -0.53250 -0.53250 UNCH O2      3
   2     2 2     6 1    30 1     0 0     0 0     0 0   -6.354740   -5.942710   16.206400     1XA   0 -0.15000 -0.15000 UNCH C18     4
  16    11 1    34 1     0 0     0 0     0 0     0 0   -8.962490   -1.370100   15.009200     1XA   0 -0.16500 -0.16500 UNCH O3      5
   2     4 1    32 1    35 2     0 0     0 0     0 0   -7.147750   -4.862500   15.805400     1XA   0 -0.15000 -0.15000 UNCH C19     6
  16     8 1    23 1     0 0     0 0     0 0     0 0  -10.180400   -5.099840   13.743900     1XA   0 -0.43000 -0.43000 UNCH O4      7
   2     7 1     9 2    36 1     0 0     0 0     0 0   -9.783210   -6.401110   13.850100     1XA   0  0.63380  0.63380 UNCH C20     8
  15     8 2     0 0     0 0     0 0     0 0     0 0  -10.329900   -7.366860   13.357300     1XA   0 -0.57000 -0.57000 UNCH O5      9
  42     1 1     0 0     0 0     0 0     0 0     0 0  -11.846300   -0.538168   18.582800     1XA   0  0.45000  0.45000 UNCH H1     10
   2     5 1    13 2    21 1     0 0     0 0     0 0   -9.849230   -2.112810   15.751700     1XA   0  0.08250  0.08250 UNCH C1     11
  42     3 1     0 0     0 0     0 0     0 0     0 0   -6.685040   -0.910378   10.028700     1XA   0  0.45000  0.45000 UNCH H2     12
   2    11 2    14 1    15 1     0 0     0 0     0 0  -10.511600   -1.426410   16.773600     1XA   0 -0.15000 -0.15000 UNCH C2     13
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.304100   -0.372512   16.928400     1XA   0  0.15000  0.15000 UNCH H3     14
   2     1 1    13 1    17 2     0 0     0 0     0 0  -11.429600   -2.103440   17.566799     1XA   0  0.08250  0.08250 UNCH C3     15
  41    17 1     0 0     0 0     0 0     0 0     0 0  -12.412700   -3.968530   17.983101     1XA   0  0.15000  0.15000 UNCH H4     16
   2    15 2    16 1    19 1     0 0     0 0     0 0  -11.690500   -3.450910   17.357201     1XA   0 -0.15000 -0.15000 UNCH C4     17
  41    19 1     0 0     0 0     0 0     0 0     0 0  -11.236600   -5.193300   16.198000     1XA   0  0.15000  0.15000 UNCH H5     18
   2    17 1    18 1    21 2     0 0     0 0     0 0  -11.020700   -4.136720   16.342199     1XA   0 -0.15000 -0.15000 UNCH C5     19
  41    27 1     0 0     0 0     0 0     0 0     0 0   -8.341830   -4.672860   11.863400     1XA   0  0.15000  0.15000 UNCH H6     20
   2    11 1    19 2    23 1     0 0     0 0     0 0  -10.085800   -3.473800   15.525200     1XA   0 -0.14350 -0.14350 UNCH C6     21
  41    29 1     0 0     0 0     0 0     0 0     0 0   -7.302630   -3.070530   10.329300     1XA   0  0.15000  0.15000 UNCH H7     22
   3     7 1    21 1    25 1    35 1     0 0     0 0   -9.291520   -4.190720   14.450500     1XA   0  0.71050  0.71050 UNCH C7     23
  41    33 1     0 0     0 0     0 0     0 0     0 0   -7.819660    0.069633   13.221700     1XA   0  0.15000  0.15000 UNCH H8     24
   2    23 1    27 2    34 1     0 0     0 0     0 0   -8.693930   -3.223780   13.445700     1XA   0 -0.14350 -0.14350 UNCH C8     25
  41    37 1     0 0     0 0     0 0     0 0     0 0   -8.078990   -8.509840   14.740000     1XA   0  0.15000  0.15000 UNCH H9     26
   2    20 1    25 2    29 1     0 0     0 0     0 0   -8.237840   -3.636310   12.178600     1XA   0 -0.15000 -0.15000 UNCH C9     27
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.054540   -8.082780   16.149599     1XA   0  0.15000  0.15000 UNCH H10    28
   2    22 1    27 1    31 2     0 0     0 0     0 0   -7.643320   -2.726040   11.301100     1XA   0 -0.15000 -0.15000 UNCH C10    29
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.473160   -5.765860   16.819799     1XA   0  0.15000  0.15000 UNCH H11    30
   2     3 1    29 2    33 1     0 0     0 0     0 0   -7.495380   -1.400110   11.689600     1XA   0  0.08250  0.08250 UNCH C11    31
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.888640   -3.849650   16.102400     1XA   0  0.15000  0.15000 UNCH H12    32
   2    24 1    31 1    34 2     0 0     0 0     0 0   -7.937570   -0.971002   12.933900     1XA   0 -0.15000 -0.15000 UNCH C12    33
   2     5 1    25 1    33 2     0 0     0 0     0 0   -8.543150   -1.879520   13.804100     1XA   0  0.08250  0.08250 UNCH C13    34
   2     6 2    23 1    36 1     0 0     0 0     0 0   -8.266500   -5.119190   15.024600     1XA   0 -0.14350 -0.14350 UNCH C14    35
   2     8 1    35 1    37 2     0 0     0 0     0 0   -8.575210   -6.414290   14.660800     1XA   0  0.08620  0.08620 UNCH C15    36
   2     2 1    26 1    36 2     0 0     0 0     0 0   -7.809570   -7.502570   15.042100     1XA   0 -0.15000 -0.15000 UNCH C16    37
   30    [CUGBEL,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    10 1    11 1     0 0     0 0     0 0   -9.581990   -4.434160   15.587600     1XA   0  0.18570  0.18570 UNCH C1      1
   2     1 2     3 1    14 1     0 0     0 0     0 0   -9.048210   -3.607430   14.667500     1XA   0  0.06500  0.06500 UNCH C2      2
   2     2 1     4 1     8 2     0 0     0 0     0 0   -7.654930   -3.811860   14.249900     1XA   0 -0.13820 -0.13820 UNCH C3      3
   3     3 1     5 1    17 1    18 1     0 0     0 0   -7.080710   -2.918170   13.169800     1XA   0  0.13820  0.13820 UNCH C4      4
   3     4 1     6 1    19 1    20 1     0 0     0 0   -5.749790   -3.416630   12.598400     1XA   0  0.00000  0.00000 UNCH C5      5
   3     5 1     7 1    21 1    22 1     0 0     0 0   -4.821240   -3.898640   13.704400     1XA   0  0.00000  0.00000 UNCH C6      6
   3     6 1     8 1    23 1    24 1     0 0     0 0   -5.463170   -5.037690   14.496600     1XA   0  0.13820  0.13820 UNCH C7      7
   2     3 2     7 1     9 1     0 0     0 0     0 0   -6.908400   -4.782110   14.823800     1XA   0 -0.12380 -0.12380 UNCH C8      8
   2     8 1    10 1    16 2     0 0     0 0     0 0   -7.516660   -5.664290   15.868100     1XA   0  0.61560  0.61560 UNCH C9      9
  25     1 1     9 1    25 1     0 0     0 0     0 0   -8.828920   -5.416330   16.167101     1XA   0 -0.53900 -0.53900 UNCH N10    10
  16     1 1    12 1     0 0     0 0     0 0     0 0  -10.862300   -4.311130   16.072500     1XA   0 -0.35670 -0.35670 UNCH O11    11
   3    11 1    13 1    26 1    27 1     0 0     0 0  -11.739300   -5.283450   15.491400     1XA   0  0.28000  0.28000 UNCH C12    12
   3    12 1    28 1    29 1    30 1     0 0     0 0  -13.144800   -5.006870   15.990700     1XA   0  0.00000  0.00000 UNCH C13    13
   1     2 1    15 3     0 0     0 0     0 0     0 0   -9.832520   -2.551880   14.111000     1XA   0  0.49210  0.49210 UNCH C14    14
  24    14 3     0 0     0 0     0 0     0 0     0 0  -10.454000   -1.696800   13.630800     1XA   0 -0.55710 -0.55710 UNCH N15    15
  15     9 2     0 0     0 0     0 0     0 0     0 0   -6.884100   -6.557000   16.419399     1XA   0 -0.57000 -0.57000 UNCH O16    16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.935320   -1.913770   13.588100     1XA   0  0.00000  0.00000 UNCH H4     17
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.782900   -2.824870   12.332500     1XA   0  0.00000  0.00000 UNCH H41    18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.270840   -2.612750   12.028000     1XA   0  0.00000  0.00000 UNCH H5     19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.936540   -4.238140   11.894900     1XA   0  0.00000  0.00000 UNCH H51    20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.869740   -4.236140   13.278300     1XA   0  0.00000  0.00000 UNCH H6     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.590830   -3.063550   14.378300     1XA   0  0.00000  0.00000 UNCH H61    22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.396350   -5.966370   13.916300     1XA   0  0.00000  0.00000 UNCH H7     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -4.882180   -5.187040   15.414400     1XA   0  0.00000  0.00000 UNCH H71    24
  43    10 1     0 0     0 0     0 0     0 0     0 0   -9.237740   -5.983430   16.897699     1XA   0  0.37000  0.37000 UNCH H10    25
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.718500   -5.209650   14.397300     1XA   0  0.00000  0.00000 UNCH H12    26
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.436200   -6.293460   15.791200     1XA   0  0.00000  0.00000 UNCH H121   27
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.183700   -5.063380   17.083500     1XA   0  0.00000  0.00000 UNCH H13    28
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.460500   -3.996010   15.712000     1XA   0  0.00000  0.00000 UNCH H131   29
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.855300   -5.726250   15.574100     1XA   0  0.00000  0.00000 UNCH H132   30
   23    [CUGGOA,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    12 1     0 0     0 0     0 0     0 0     0 0    1.763390    0.139611    9.288150     1XA   0 -0.29000 -0.29000 CUGG CL2     1
  57    14 1     0 0     0 0     0 0     0 0     0 0    5.655060   -1.106430    6.585580     1XA   0 -0.14000 -0.14000 CUGG CL4     2
  57    15 1     0 0     0 0     0 0     0 0     0 0    4.780350    1.955760    7.959170     1XA   0 -0.29000 -0.29000 CUGG CL5     3
  57    16 1     0 0     0 0     0 0     0 0     0 0    3.535650    0.435922    3.963250     1XA   0 -0.29000 -0.29000 CUGG CL61    4
  57    16 1     0 0     0 0     0 0     0 0     0 0    5.947540    1.798010    4.912820     1XA   0 -0.29000 -0.29000 CUGG CL62    5
  15    11 2     0 0     0 0     0 0     0 0     0 0    1.105760   -0.081969    5.912770     1XA   0 -0.57000 -0.57000 CUGG O11     6
  16    18 1    11 1     0 0     0 0     0 0     0 0   -0.486169   -1.008450    7.150630     1XA   0 -0.65000 -0.65000 CUGG O12     7
  18    10 1     0 0     0 0     0 0     0 0     0 0    2.715200    3.304510    5.812580     1XA   0 -0.52000 -0.52000 CUGG O61     8
  15    10 2     0 0     0 0     0 0     0 0     0 0    3.769950    3.459180    3.904180     1XA   0 -0.52000 -0.52000 CUGG O62     9
  31     8 1     9 2    16 1     0 0     0 0     0 0    3.514560    2.868960    4.968670     1XA   0  0.79980  0.79980 CUGG N6     10
   2     6 2     7 1    12 1     0 0     0 0     0 0    0.809285   -0.708668    6.921130     1XA   0  0.65900  0.65900 CUGG C1     11
   3     1 1    11 1    17 1    13 1     0 0     0 0    1.778110   -1.148410    8.035600     1XA   0  0.48920  0.48920 CUGG C2     12
   2    12 1    19 1    14 2     0 0     0 0     0 0    3.199770   -1.335800    7.517470     1XA   0 -0.28820 -0.28820 CUGG C3     13
   2     2 1    13 2    15 1     0 0     0 0     0 0    4.077570   -0.459882    6.977800     1XA   0  0.00180  0.00180 CUGG C4     14
   3     3 1    14 1    20 1    16 1     0 0     0 0    3.877420    1.026730    6.679990     1XA   0  0.42820  0.42820 CUGG C5     15
   3     4 1     5 1    10 1    15 1     0 0     0 0    4.200330    1.517020    5.239350     1XA   0  0.82020  0.82020 CUGG C6     16
   3    12 1    23 1    22 1    21 1     0 0     0 0    1.295410   -2.447740    8.697230     1XA   0  0.00000  0.00000 CUGG C7     17
  42     7 1     0 0     0 0     0 0     0 0     0 0   -0.977686   -0.609722    6.400290     1XA   0  0.50000  0.50000 CUGG H1     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.559560   -2.360750    7.634450     1XA   0  0.15000  0.15000 CUGG H2     19
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.835690    1.257220    6.903000     1XA   0  0.00000  0.00000 CUGG H3     20
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.205970   -3.253910    7.958890     1XA   0  0.00000  0.00000 CUGG H4     21
  41    17 1     0 0     0 0     0 0     0 0     0 0    1.987450   -2.785990    9.478080     1XA   0  0.00000  0.00000 CUGG H5     22
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.310602   -2.330230    9.164770     1XA   0  0.00000  0.00000 CUGG H6     23
   28    [CUGLOF,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     4 1     6 1     9 1    20 1     0 0     0 0   -9.827290   -3.623120   13.485400     1XA   0  0.00000  0.00000 UNCH C1      1
   3     3 1     7 1     9 1    21 1     0 0     0 0   -7.977980   -4.455910   14.555000     1XA   0  0.00000  0.00000 UNCH C2      2
   3     2 1     4 1    10 1    22 1     0 0     0 0   -7.916660   -2.944360   14.936300     1XA   0  0.00000  0.00000 UNCH C3      3
   3     1 1     3 1     5 1    23 1     0 0     0 0   -9.311490   -2.484270   14.432400     1XA   0  0.00000  0.00000 UNCH C4      4
   3     4 1     6 1     8 1    24 1     0 0     0 0  -10.255100   -3.024580   15.536300     1XA   0  0.00000  0.00000 UNCH C5      5
   3     1 1     5 1     7 1    25 1     0 0     0 0  -10.395800   -4.325810   14.753400     1XA   0  0.00000  0.00000 UNCH C6      6
   3     2 1     6 1     8 1    13 1     0 0     0 0   -9.146080   -4.860810   15.488600     1XA   0  0.24100  0.24100 UNCH C7      7
   3     5 1     7 1    10 1    26 1     0 0     0 0   -9.323070   -3.739910   16.547800     1XA   0  0.00000  0.00000 UNCH C8      8
   3     1 1     2 1    11 1    12 1     0 0     0 0   -8.583790   -4.437100   13.145200     1XA   0  0.48040  0.48040 UNCH C9      9
   3     3 1     8 1    27 1    28 1     0 0     0 0   -8.036610   -2.934600   16.457399     1XA   0  0.00000  0.00000 UNCH C10    10
  31     9 1    14 1    15 2     0 0     0 0     0 0   -8.862500   -5.781980   12.578600     1XA   0  0.79980  0.79980 UNCH N1     11
  31     9 1    16 1    17 2     0 0     0 0     0 0   -7.699690   -3.799200   12.128900     1XA   0  0.79980  0.79980 UNCH N2     12
  31     7 1    18 1    19 2     0 0     0 0     0 0   -9.149390   -6.255990   15.986800     1XA   0  0.79900  0.79900 UNCH N3     13
  18    11 1     0 0     0 0     0 0     0 0     0 0   -8.092730   -6.699530   12.887600     1XA   0 -0.52000 -0.52000 UNCH O1     14
  15    11 2     0 0     0 0     0 0     0 0     0 0   -9.861650   -5.902620   11.859000     1XA   0 -0.52000 -0.52000 UNCH O2     15
  18    12 1     0 0     0 0     0 0     0 0     0 0   -6.483270   -4.015460   12.208700     1XA   0 -0.52000 -0.52000 UNCH O3     16
  15    12 2     0 0     0 0     0 0     0 0     0 0   -8.231170   -3.060000   11.289900     1XA   0 -0.52000 -0.52000 UNCH O4     17
  18    13 1     0 0     0 0     0 0     0 0     0 0   -9.986170   -7.025440   15.505800     1XA   0 -0.52000 -0.52000 UNCH O5     18
  15    13 2     0 0     0 0     0 0     0 0     0 0   -8.307090   -6.543700   16.843000     1XA   0 -0.52000 -0.52000 UNCH O6     19
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.560200   -3.334640   12.729400     1XA   0  0.00000  0.00000 UNCH H1     20
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.039800   -4.992050   14.721400     1XA   0  0.00000  0.00000 UNCH H2     21
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.078050   -2.388510   14.513100     1XA   0  0.00000  0.00000 UNCH H3     22
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.438130   -1.445210   14.128400     1XA   0  0.00000  0.00000 UNCH H4     23
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.144100   -2.474510   15.833800     1XA   0  0.00000  0.00000 UNCH H5     24
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.350600   -4.846190   14.758700     1XA   0  0.00000  0.00000 UNCH H6     25
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.756720   -3.997230   17.514700     1XA   0  0.00000  0.00000 UNCH H7     26
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.195900   -3.433930   16.948700     1XA   0  0.00000  0.00000 UNCH H8     27
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.156570   -1.925470   16.864300     1XA   0  0.00000  0.00000 UNCH H9     28
   23    [CUJYUB10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    10 1     9 1     0 0     0 0     0 0     0 0   -9.963890   -6.314930   14.401500     1XA   0 -0.37100 -0.37100 CUJY S1      1
  16    13 1    12 1     0 0     0 0     0 0     0 0  -11.643300   -4.729110   12.686400     1XA   0 -0.33700 -0.33700 CUJY O1      2
   2    14 1     8 1     4 2     0 0     0 0     0 0   -7.497050   -4.332430   14.792200     1XA   0 -0.15000 -0.15000 CUJY C1      3
   2     3 2    15 1     5 1     0 0     0 0     0 0   -6.485420   -3.611870   15.413000     1XA   0 -0.15000 -0.15000 CUJY C2      4
   2     4 1    16 1     6 2     0 0     0 0     0 0   -6.794720   -2.411710   16.031799     1XA   0 -0.15000 -0.15000 CUJY C3      5
   2     5 2    17 1    11 1     0 0     0 0     0 0   -8.107020   -1.956110   16.024500     1XA   0  0.21100  0.21100 CUJY C4      6
   3    20 1    19 1    18 1    11 1     0 0     0 0  -10.472100   -2.129310   15.493000     1XA   0  0.48800  0.48800 CUJY C5      7
   2     3 1    11 2     9 1     0 0     0 0     0 0   -8.813440   -3.849110   14.808600     1XA   0  0.44720  0.44720 CUJY C6      8
   2     1 1     8 1    12 2     0 0     0 0     0 0   -9.897380   -4.583910   14.096900     1XA   0  0.50480  0.50480 CUJY C7      9
   3     1 1    23 1    22 1    21 1     0 0     0 0  -11.546800   -6.426430   15.265200     1XA   0  0.23000  0.23000 CUJY C8     10
  31     6 1     7 1     8 2     0 0     0 0     0 0   -9.096510   -2.667480   15.431100     1XA   0 -0.21000 -0.21000 CUJY N1     11
  25     2 1     9 2     0 0     0 0     0 0     0 0  -10.696400   -3.915670   13.317500     1XA   0 -0.51300 -0.51300 CUJY N2     12
  42     2 1     0 0     0 0     0 0     0 0     0 0  -12.031700   -4.151470   12.000100     1XA   0  0.40000  0.40000 CUJY H1     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.246780   -5.259980   14.279100     1XA   0  0.15000  0.15000 CUJY H2     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.459880   -3.980100   15.402200     1XA   0  0.15000  0.15000 CUJY H3     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.013360   -1.828190   16.515900     1XA   0  0.15000  0.15000 CUJY H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.373450   -1.014010   16.497900     1XA   0  0.15000  0.15000 CUJY H5     17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.167600   -2.938550   15.727100     1XA   0  0.00000  0.00000 CUJY H6     18
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.691600   -1.648330   14.537200     1XA   0  0.00000  0.00000 CUJY H7     19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.535800   -1.388760   16.295601     1XA   0  0.00000  0.00000 CUJY H8     20
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.661800   -7.435050   15.671200     1XA   0  0.00000  0.00000 CUJY H9     21
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.579500   -5.714190   16.094200     1XA   0  0.00000  0.00000 CUJY H10    22
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.383600   -6.233110   14.590600     1XA   0  0.00000  0.00000 CUJY H11    23
   22    [CULGEV10,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     3 2     4 2    13 1     0 0     0 0   -8.329430   -3.240990   17.170000     1XA   0  1.33280  1.33280 CUKC S1      1
  25     1 1     5 1     6 1     0 0     0 0     0 0   -8.489360   -3.365670   15.474200     1XA   0 -0.45200 -0.45200 CUKC N1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.633560   -3.233310   17.803400     1XA   0 -0.65000 -0.65000 CUKC O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.315820   -4.190180   17.584400     1XA   0 -0.65000 -0.65000 CUKC O2      4
  16     2 1     6 1     0 0     0 0     0 0     0 0   -9.826910   -3.005690   15.156300     1XA   0 -0.06500 -0.06500 CUKC O3      5
   3     2 1     5 1     7 1    14 1     0 0     0 0   -9.452030   -4.395500   15.054600     1XA   0  0.31100  0.31100 CUKC C1      6
   2     6 1     8 2    12 1     0 0     0 0     0 0   -9.341180   -4.988720   13.678000     1XA   0 -0.03200 -0.03200 CUKC C2      7
   2     7 2     9 1    15 1     0 0     0 0     0 0  -10.407800   -4.924120   12.764600     1XA   0 -0.15000 -0.15000 CUKC C3      8
   2     8 1    10 2    16 1     0 0     0 0     0 0  -10.310200   -5.489620   11.490400     1XA   0 -0.15000 -0.15000 CUKC C4      9
   2     9 2    11 1    17 1     0 0     0 0     0 0   -9.139890   -6.136360   11.103800     1XA   0 -0.15000 -0.15000 CUKC C5     10
   2    10 1    12 2    18 1     0 0     0 0     0 0   -8.069480   -6.217440   11.989700     1XA   0 -0.15000 -0.15000 CUKC C6     11
   2     7 1    11 2    19 1     0 0     0 0     0 0   -8.172170   -5.650280   13.262400     1XA   0 -0.15000 -0.15000 CUKC C7     12
   3     1 1    20 1    21 1    22 1     0 0     0 0   -7.641300   -1.607150   17.290199     1XA   0  0.10520  0.10520 CUKC C8     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.781710   -5.059410   15.848400     1XA   0  0.10000  0.10000 CUKC H1     14
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.330900   -4.421980   13.048700     1XA   0  0.15000  0.15000 CUKC H2     15
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.148300   -5.423780   10.801200     1XA   0  0.15000  0.15000 CUKC H3     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.061710   -6.576310   10.113000     1XA   0  0.15000  0.15000 CUKC H4     17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.153110   -6.721030   11.692300     1XA   0  0.15000  0.15000 CUKC H5     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.324560   -5.721940   13.942700     1XA   0  0.15000  0.15000 CUKC H6     19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.457780   -1.395380   18.345800     1XA   0  0.00000  0.00000 CUKC H7     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.358170   -0.889279   16.887400     1XA   0  0.00000  0.00000 CUKC H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.700710   -1.576000   16.737101     1XA   0  0.00000  0.00000 CUKC H9     22
   39    [CULHIA10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     6 1    16 1    17 1     0 0     0 0  -11.463000   -3.637400   15.660900     1XA   0  0.27000  0.27000 UNCH C1      1
   3     1 1     3 1    18 1    19 1     0 0     0 0  -12.566000   -4.395200   16.400400     1XA   0  0.00000  0.00000 UNCH C2      2
   3     2 1     4 1    20 1    21 1     0 0     0 0  -12.055700   -4.967710   17.716101     1XA   0  0.00000  0.00000 UNCH C3      3
   3     3 1     5 1    22 1    23 1     0 0     0 0  -10.791300   -5.783620   17.481600     1XA   0  0.00000  0.00000 UNCH C4      4
   3     4 1     6 1    24 1    25 1     0 0     0 0   -9.744490   -4.983680   16.702600     1XA   0  0.27000  0.27000 UNCH C5      5
  26     1 1     5 1     7 1     0 0     0 0     0 0  -10.285300   -4.493570   15.421500     1XA   0 -0.81000 -0.81000 UNCH N1      6
   3     6 1     8 1    26 1    27 1     0 0     0 0   -9.265810   -3.726840   14.662900     1XA   0  0.27000  0.27000 UNCH C6      7
   3     7 1     9 1    28 1    29 1     0 0     0 0   -8.141040   -4.613760   14.107000     1XA   0  0.25600  0.25600 UNCH C7      8
  32     8 1    10 1    14 1    15 1     0 0     0 0   -7.146830   -3.889270   13.199400     1XA   0 -0.01800 -0.01800 UNCH N2      9
   3     9 1    11 1    30 1    31 1     0 0     0 0   -7.816000   -3.465170   11.901900     1XA   0  0.25600  0.25600 UNCH C8     10
   3    10 1    12 1    32 1    33 1     0 0     0 0   -6.829660   -2.863940   10.906200     1XA   0  0.00000  0.00000 UNCH C9     11
   3    11 1    13 1    34 1    35 1     0 0     0 0   -5.682520   -3.820820   10.609700     1XA   0  0.00000  0.00000 UNCH C10    12
   3    12 1    14 1    36 1    37 1     0 0     0 0   -5.004930   -4.264210   11.899600     1XA   0  0.00000  0.00000 UNCH C11    13
   3     9 1    13 1    38 1    39 1     0 0     0 0   -6.015680   -4.854230   12.874100     1XA   0  0.25600  0.25600 UNCH C12    14
  18     9 1     0 0     0 0     0 0     0 0     0 0   -6.648300   -2.795800   13.860400     1XA   0 -0.75000 -0.75000 UNCH O1     15
  41     1 1     0 0     0 0     0 0     0 0     0 0  -11.874800   -3.297700   14.702700     1XA   0  0.00000  0.00000 UNCH H1     16
  41     1 1     0 0     0 0     0 0     0 0     0 0  -11.183900   -2.741810   16.231800     1XA   0  0.00000  0.00000 UNCH H2     17
  41     2 1     0 0     0 0     0 0     0 0     0 0  -13.411200   -3.724530   16.592501     1XA   0  0.00000  0.00000 UNCH H3     18
  41     2 1     0 0     0 0     0 0     0 0     0 0  -12.941100   -5.209200   15.767200     1XA   0  0.00000  0.00000 UNCH H4     19
  41     3 1     0 0     0 0     0 0     0 0     0 0  -12.826900   -5.592070   18.180201     1XA   0  0.00000  0.00000 UNCH H5     20
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.839800   -4.149000   18.413401     1XA   0  0.00000  0.00000 UNCH H6     21
  41     4 1     0 0     0 0     0 0     0 0     0 0  -11.042600   -6.696410   16.926500     1XA   0  0.00000  0.00000 UNCH H7     22
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.373100   -6.100560   18.443800     1XA   0  0.00000  0.00000 UNCH H8     23
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.893300   -5.650010   16.527901     1XA   0  0.00000  0.00000 UNCH H9     24
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.385550   -4.149130   17.319201     1XA   0  0.00000  0.00000 UNCH H10    25
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.849570   -2.919900   15.279200     1XA   0  0.00000  0.00000 UNCH H11    26
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.769430   -3.244490   13.819000     1XA   0  0.00000  0.00000 UNCH H12    27
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.543550   -5.446470   13.518500     1XA   0  0.00000  0.00000 UNCH H13    28
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.531750   -5.015790   14.923900     1XA   0  0.00000  0.00000 UNCH H14    29
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.300200   -4.358250   11.491600     1XA   0  0.00000  0.00000 UNCH H15    30
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.573140   -2.720240   12.160500     1XA   0  0.00000  0.00000 UNCH H16    31
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.424800   -1.926090   11.305500     1XA   0  0.00000  0.00000 UNCH H17    32
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.352630   -2.615520    9.976050     1XA   0  0.00000  0.00000 UNCH H18    33
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.064370   -4.698230   10.073500     1XA   0  0.00000  0.00000 UNCH H19    34
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.952360   -3.335390    9.952700     1XA   0  0.00000  0.00000 UNCH H20    35
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.499100   -3.406470   12.358800     1XA   0  0.00000  0.00000 UNCH H21    36
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.233120   -5.008410   11.674200     1XA   0  0.00000  0.00000 UNCH H22    37
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.483020   -5.755370   12.460400     1XA   0  0.00000  0.00000 UNCH H23    38
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.533440   -5.099220   13.827000     1XA   0  0.00000  0.00000 UNCH H24    39
   29    [CULVEK,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 1     4 2     5 1     0 0     0 0   -9.283190   -6.149650   16.152100     1XA   0  1.55840  1.55840 UNCH P1      1
  57     1 1     0 0     0 0     0 0     0 0     0 0   -7.416090   -6.819860   16.416800     1XA   0 -0.31600 -0.31600 UNCH CL1     2
  16     1 1     6 1     0 0     0 0     0 0     0 0   -9.430510   -4.878520   17.129400     1XA   0 -0.55120 -0.55120 UNCH O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.307000   -7.220080   16.363800     1XA   0 -0.70000 -0.70000 UNCH O2      4
  16     1 1     8 1     0 0     0 0     0 0     0 0   -9.300150   -5.487960   14.685300     1XA   0 -0.55120 -0.55120 UNCH O3      5
   3     3 1     7 1    14 1    15 1     0 0     0 0   -8.648690   -3.731140   16.861500     1XA   0  0.28000  0.28000 UNCH C1      6
   3     6 1     8 1     9 1    10 1     0 0     0 0   -8.896700   -3.187080   15.434700     1XA   0  0.00000  0.00000 UNCH C2      7
   3     5 1     7 1    11 1    16 1     0 0     0 0   -8.525310   -4.322000   14.431000     1XA   0  0.28000  0.28000 UNCH C3      8
   3     7 1    17 1    18 1    19 1     0 0     0 0  -10.367600   -2.748240   15.331300     1XA   0  0.00000  0.00000 UNCH C4      9
   3     7 1    20 1    21 1    22 1     0 0     0 0   -7.996170   -1.953270   15.239300     1XA   0  0.00000  0.00000 UNCH C5     10
   3     8 1    12 1    13 1    23 1     0 0     0 0   -8.620580   -3.998280   12.913100     1XA   0  0.00000  0.00000 UNCH C6     11
   3    11 1    24 1    25 1    26 1     0 0     0 0   -7.673560   -4.929410   12.135600     1XA   0  0.00000  0.00000 UNCH C7     12
   3    11 1    27 1    28 1    29 1     0 0     0 0  -10.021900   -4.155030   12.310300     1XA   0  0.00000  0.00000 UNCH C8     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.590980   -3.971980   17.017200     1XA   0  0.00000  0.00000 UNCH H1     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.909050   -2.976500   17.612600     1XA   0  0.00000  0.00000 UNCH H2     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.476340   -4.578920   14.629800     1XA   0  0.00000  0.00000 UNCH H3     16
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.053100   -3.601770   15.327700     1XA   0  0.00000  0.00000 UNCH H4     17
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.645300   -2.108330   16.177299     1XA   0  0.00000  0.00000 UNCH H5     18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.546000   -2.158200   14.427500     1XA   0  0.00000  0.00000 UNCH H6     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.160880   -1.216940   16.034700     1XA   0  0.00000  0.00000 UNCH H7     20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.195360   -1.447050   14.289700     1XA   0  0.00000  0.00000 UNCH H8     21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.936190   -2.229850   15.258800     1XA   0  0.00000  0.00000 UNCH H9     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.274240   -2.976670   12.728200     1XA   0  0.00000  0.00000 UNCH H10    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.639270   -4.802330   12.472900     1XA   0  0.00000  0.00000 UNCH H11    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.947920   -5.981540   12.268400     1XA   0  0.00000  0.00000 UNCH H12    25
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.698940   -4.704780   11.063700     1XA   0  0.00000  0.00000 UNCH H13    26
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.752900   -3.495250   12.777700     1XA   0  0.00000  0.00000 UNCH H14    27
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.389500   -5.183020   12.397800     1XA   0  0.00000  0.00000 UNCH H15    28
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.006200   -3.905170   11.243100     1XA   0  0.00000  0.00000 UNCH H16    29
   29    [CUNVAI,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    10 1     6 1     2 2     0 0     0 0     0 0  -10.220100   -1.582080   12.951300     1XA   0  0.13300  0.13300 CUNV C1      1
   2     1 2    20 1     3 1     0 0     0 0     0 0   -9.388290   -1.177530   14.000000     1XA   0 -0.15000 -0.15000 CUNV C2      2
   2     2 1    11 1     4 2     0 0     0 0     0 0   -8.785510   -2.156770   14.812300     1XA   0  0.13300  0.13300 CUNV C3      3
   2     3 2    12 1     5 1     0 0     0 0     0 0   -8.979280   -3.538640   14.585000     1XA   0  0.10000  0.10000 CUNV C4      4
   2     4 1    21 1     6 2     0 0     0 0     0 0   -9.849230   -3.899310   13.537500     1XA   0 -0.15000 -0.15000 CUNV C5      5
   2     1 1     5 2    22 1     0 0     0 0     0 0  -10.457100   -2.939790   12.718900     1XA   0 -0.15000 -0.15000 CUNV C6      6
   2    18 1    13 2     8 1     0 0     0 0     0 0   -7.926100   -6.720870   15.790400     1XA   0  0.38900  0.38900 CUNV C9      7
   2     7 1    19 1     9 2     0 0     0 0     0 0   -7.921240   -8.156520   15.299200     1XA   0  0.50900  0.50900 CUNV C20     8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -6.988480   -8.888430   15.604100     1XA   0 -0.57000 -0.57000 CUNV O21     9
  31     1 1    15 2    14 1     0 0     0 0     0 0  -10.855700   -0.574432   12.092000     1XA   0  0.90700  0.90700 CUNV N2     10
  31     3 1    17 2    16 1     0 0     0 0     0 0   -7.934340   -1.695170   15.912900     1XA   0  0.90700  0.90700 CUNV N1     11
  25     4 1    23 1    13 1     0 0     0 0     0 0   -8.441970   -4.534010   15.442600     1XA   0 -0.45800 -0.45800 CUNV N7     12
  25     7 2    12 1     0 0     0 0     0 0     0 0   -8.484830   -5.827620   15.025200     1XA   0 -0.49200 -0.49200 CUNV N8     13
  18    10 1     0 0     0 0     0 0     0 0     0 0  -10.556800    0.611756   12.284200     1XA   0 -0.52000 -0.52000 CUNV O3     14
  15    10 2     0 0     0 0     0 0     0 0     0 0  -11.648200   -0.972203   11.227600     1XA   0 -0.52000 -0.52000 CUNV O4     15
  18    11 1     0 0     0 0     0 0     0 0     0 0   -8.156320   -0.568038   16.374701     1XA   0 -0.52000 -0.52000 CUNV O2     16
  15    11 2     0 0     0 0     0 0     0 0     0 0   -7.039950   -2.457960   16.311399     1XA   0 -0.52000 -0.52000 CUNV O1     17
   3     7 1    26 1    25 1    24 1     0 0     0 0   -7.245670   -6.464140   17.107700     1XA   0  0.06100  0.06100 CUNV C10    18
   3     8 1    29 1    28 1    27 1     0 0     0 0   -9.082590   -8.585820   14.452400     1XA   0  0.06100  0.06100 CUNV C22    19
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.211720   -0.119061   14.188700     1XA   0  0.15000  0.15000 CUNV H2     20
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.063300   -4.950670   13.348500     1XA   0  0.15000  0.15000 CUNV H5     21
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.111900   -3.272990   11.915000     1XA   0  0.15000  0.15000 CUNV H6     22
  43    12 1     0 0     0 0     0 0     0 0     0 0   -7.598290   -4.210660   15.938200     1XA   0  0.40000  0.40000 CUNV H7     23
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.214000   -7.376400   17.709700     1XA   0  0.00000  0.00000 CUNV H101   24
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.785900   -5.706050   17.680799     1XA   0  0.00000  0.00000 CUNV H102   25
  41    18 1     0 0     0 0     0 0     0 0     0 0   -6.223990   -6.121740   16.922701     1XA   0  0.00000  0.00000 CUNV H103   26
  41    19 1     0 0     0 0     0 0     0 0     0 0   -9.038240   -8.090980   13.479300     1XA   0  0.00000  0.00000 CUNV H221   27
  41    19 1     0 0     0 0     0 0     0 0     0 0  -10.020900   -8.347180   14.959700     1XA   0  0.00000  0.00000 CUNV H222   28
  41    19 1     0 0     0 0     0 0     0 0     0 0   -9.039300   -9.668120   14.300500     1XA   0  0.00000  0.00000 CUNV H223   29
   29    [CUNVEM,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     6 1     0 0     0 0     0 0     0 0     0 0   -8.244130   -1.355310   13.860900     1XA   0 -0.22730 -0.22730 CUNV CL1     1
  49     7 1    12 1     0 0     0 0     0 0     0 0   -7.150900   -3.645510   16.088699     1XA   0 -0.37100 -0.37100 CUNV S1      2
  16    10 1    11 1     0 0     0 0     0 0     0 0  -10.889000   -3.325620   13.606600     1XA   0 -0.43000 -0.43000 CUNV O2      3
  15    10 2     0 0     0 0     0 0     0 0     0 0  -11.674300   -1.538100   14.828300     1XA   0 -0.57000 -0.57000 CUNV O1      4
  24     9 3     0 0     0 0     0 0     0 0     0 0  -10.598000   -4.961390   16.845200     1XA   0 -0.55710 -0.55710 CUNV N1      5
   3     1 1     7 1     8 1    10 1     0 0     0 0   -9.379770   -2.157200   14.996400     1XA   0  0.22730  0.22730 CUNV C1      6
   3     2 1     6 1     8 1     9 1     0 0     0 0   -8.867930   -3.196620   16.005699     1XA   0  0.24600  0.24600 CUNV C2      7
   3     6 1     7 1    28 1    29 1     0 0     0 0   -9.176300   -1.770300   16.445101     1XA   0 -0.20000 -0.20000 CUNV C3      8
   1     5 3     7 1     0 0     0 0     0 0     0 0   -9.813790   -4.186460   16.483000     1XA   0  0.45210  0.45210 CUNV C4      9
   2     3 1     4 2     6 1     0 0     0 0     0 0  -10.774300   -2.288010   14.478300     1XA   0  0.72000  0.72000 CUNV C5     10
   3     3 1    16 1    17 1    18 1     0 0     0 0  -12.211500   -3.511390   13.100100     1XA   0  0.28000  0.28000 CUNV C6     11
   3     2 1    13 1    14 1    15 1     0 0     0 0   -6.926940   -5.128620   15.016500     1XA   0  0.23000  0.23000 CUNV C7     12
   3    12 1    19 1    20 1    21 1     0 0     0 0   -7.226550   -6.398650   15.822900     1XA   0  0.00000  0.00000 CUNV C8     13
   3    12 1    22 1    23 1    24 1     0 0     0 0   -7.777410   -5.090690   13.743500     1XA   0  0.00000  0.00000 CUNV C9     14
   3    12 1    25 1    26 1    27 1     0 0     0 0   -5.440780   -5.139280   14.615700     1XA   0  0.00000  0.00000 CUNV C10    15
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.196300   -4.367370   12.419900     1XA   0  0.00000  0.00000 CUNV H61    16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.534400   -2.628440   12.539800     1XA   0  0.00000  0.00000 CUNV H62    17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.907100   -3.729640   13.916500     1XA   0  0.00000  0.00000 CUNV H63    18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.627740   -6.450420   16.739700     1XA   0  0.00000  0.00000 CUNV H81    19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.991190   -7.293760   15.234400     1XA   0  0.00000  0.00000 CUNV H82    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.280980   -6.474760   16.101400     1XA   0  0.00000  0.00000 CUNV H83    21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.580920   -4.193920   13.147700     1XA   0  0.00000  0.00000 CUNV H91    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.848160   -5.139910   13.959200     1XA   0  0.00000  0.00000 CUNV H92    23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.550430   -5.952470   13.103900     1XA   0  0.00000  0.00000 CUNV H93    24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.169490   -4.246750   14.039000     1XA   0  0.00000  0.00000 CUNV H101   25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.213340   -6.009330   13.987900     1XA   0  0.00000  0.00000 CUNV H102   26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.780700   -5.194210   15.489800     1XA   0  0.00000  0.00000 CUNV H103   27
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.357360   -1.102450   16.691200     1XA   0  0.10000  0.10000 CUNV H31    28
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.058700   -1.583240   17.050400     1XA   0  0.10000  0.10000 CUNV H32    29
   24    [CURZIY,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     4 2     5 1     6 1     0 0     0 0   -9.954060   -3.345620   14.814700     1XA   0  1.08960  1.08960 CURJ S1      1
  16     8 1     9 1     0 0     0 0     0 0     0 0   -9.639450   -6.022680   12.102800     1XA   0 -0.29600 -0.29600 CURJ O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.758320   -2.260900   13.874700     1XA   0 -0.65000 -0.65000 CURJ O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.624700   -3.131840   16.081600     1XA   0 -0.65000 -0.65000 CURJ O3      4
   3     1 1     9 1    10 1    13 1     0 0     0 0  -10.724300   -4.764810   13.983700     1XA   0  0.20020  0.20020 CURJ C1      5
   3     1 1     7 1    12 1    14 1     0 0     0 0   -8.389560   -4.217300   15.128900     1XA   0  0.10520  0.10520 CURJ C3      6
   3     6 1     8 1    10 1    15 1     0 0     0 0   -8.589400   -5.552060   14.349800     1XA   0  0.09500  0.09500 CURJ C4      7
   3     2 1     7 1     9 1    16 1     0 0     0 0   -8.673330   -5.279080   12.854400     1XA   0 -0.04700 -0.04700 CURJ C5      8
   3     2 1     5 1     8 1    17 1     0 0     0 0  -10.053000   -4.754380   12.628900     1XA   0 -0.04700 -0.04700 CURJ C6      9
   3     5 1     7 1    18 1    19 1     0 0     0 0  -10.050700   -5.949710   14.706500     1XA   0  0.00000  0.00000 CURJ C7     10
   3    12 1    20 1    21 1    22 1     0 0     0 0   -6.877970   -2.269020   15.697400     1XA   0  0.00000  0.00000 CURJ C9     11
   3     6 1    11 1    23 1    24 1     0 0     0 0   -7.145740   -3.423770   14.740900     1XA   0  0.00000  0.00000 CURJ C8     12
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.811700   -4.722370   13.997100     1XA   0  0.00000  0.00000 CURJ H1     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.373310   -4.442640   16.202900     1XA   0  0.00000  0.00000 CURJ H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.852320   -6.316650   14.606100     1XA   0  0.00000  0.00000 CURJ H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.814220   -4.861920   12.355900     1XA   0  0.10000  0.10000 CURJ H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.250300   -3.930120   11.962400     1XA   0  0.10000  0.10000 CURJ H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.236400   -5.968990   15.785400     1XA   0  0.00000  0.00000 CURJ H71    18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.336600   -6.916310   14.277700     1XA   0  0.00000  0.00000 CURJ H72    19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.960120   -1.747020   15.408600     1XA   0  0.00000  0.00000 CURJ H91    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.751420   -2.631070   16.722700     1XA   0  0.00000  0.00000 CURJ H912   21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.694500   -1.541160   15.688900     1XA   0  0.00000  0.00000 CURJ H93    22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.275460   -4.090670   14.756000     1XA   0  0.00000  0.00000 CURJ H81    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.225760   -3.024840   13.724100     1XA   0  0.00000  0.00000 CURJ H82    24
   24    [CUVFOO,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.835450   -0.992478    0.367391     1XA   0 -0.90000 -0.90000 UNCH O1      1
  18     3 1     0 0     0 0     0 0     0 0     0 0    0.886695   -1.559470    2.398620     1XA   0 -0.90000 -0.90000 UNCH O2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0    0.974496   -1.479670    1.128670     1XA   0  0.90600  0.90600 UNCH C1      3
   3     3 1     5 1     6 1    14 1     0 0     0 0   -0.299653   -2.099080    0.493928     1XA   0  0.39700  0.39700 UNCH C2      4
  32     4 1    15 1    16 1    17 1     0 0     0 0   -1.371290   -2.225680    1.570180     1XA   0 -0.85300 -0.85300 UNCH N1      5
   3     4 1     7 1    18 1    19 1     0 0     0 0   -0.811539   -1.326890   -0.715476     1XA   0  0.23000  0.23000 UNCH C3      6
  49     6 1     8 1     0 0     0 0     0 0     0 0   -1.532590    0.288595   -0.233491     1XA   0 -0.23000 -0.23000 UNCH S1      7
  49     7 1     9 1     0 0     0 0     0 0     0 0   -0.990560    1.501700   -1.801830     1XA   0 -0.23000 -0.23000 UNCH S2      8
   3     8 1    10 1    20 1    21 1     0 0     0 0    0.797948    1.811710   -1.521910     1XA   0  0.23000  0.23000 UNCH C4      9
   3     9 1    11 1    22 1    23 1     0 0     0 0    1.106400    2.453610   -0.177399     1XA   0  0.06100  0.06100 UNCH C5     10
   2    10 1    12 2    13 1     0 0     0 0     0 0    2.574290    2.754700   -0.077597     1XA   0  0.65900  0.65900 UNCH C6     11
  15    11 2     0 0     0 0     0 0     0 0     0 0    3.385530    2.790550   -0.987710     1XA   0 -0.57000 -0.57000 UNCH O3     12
  16    11 1    24 1     0 0     0 0     0 0     0 0    2.943160    3.063120    1.181730     1XA   0 -0.65000 -0.65000 UNCH O4     13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.050133   -3.128040    0.210771     1XA   0  0.00000  0.00000 UNCH H1     14
  44     5 1     0 0     0 0     0 0     0 0     0 0   -1.944900   -1.377520    1.618710     1XA   0  0.45000  0.45000 UNCH H2     15
  44     5 1     0 0     0 0     0 0     0 0     0 0   -0.774239   -2.183050    2.435140     1XA   0  0.45000  0.45000 UNCH H3     16
  44     5 1     0 0     0 0     0 0     0 0     0 0   -1.908220   -3.090260    1.564790     1XA   0  0.45000  0.45000 UNCH H4     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.006441   -1.188280   -1.443560     1XA   0  0.00000  0.00000 UNCH H5     18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.604280   -1.899350   -1.209320     1XA   0  0.00000  0.00000 UNCH H6     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.345540    0.872117   -1.649210     1XA   0  0.00000  0.00000 UNCH H7     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.125700    2.470200   -2.334560     1XA   0  0.00000  0.00000 UNCH H8     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.847918    1.780360    0.645614     1XA   0  0.00000  0.00000 UNCH H9     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.559909    3.395540   -0.059200     1XA   0  0.00000  0.00000 UNCH H10    23
  42    13 1     0 0     0 0     0 0     0 0     0 0    3.915720    3.164240    1.124550     1XA   0  0.50000  0.50000 UNCH H11    24
   24    [CUVGAB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     9 1     6 1     3 2     2 1     0 0     0 0    0.271103    1.311910    5.525990     1XA   0  0.97120  0.97120 CUVG P1      1
  16     1 1    12 1     0 0     0 0     0 0     0 0    1.302000    1.893610    4.423780     1XA   0 -0.77120 -0.77120 CUVG O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -0.050378    2.302610    6.599880     1XA   0 -0.70000 -0.70000 CUVG O2      3
  16    13 1     6 1     0 0     0 0     0 0     0 0    2.070980   -0.561853    5.086430     1XA   0 -0.68000 -0.68000 CUVG O3      4
  16    14 1     9 1     0 0     0 0     0 0     0 0   -2.296200    0.782321    5.524190     1XA   0 -0.68000 -0.68000 CUVG O4      5
   3     1 1     4 1    10 1     7 1     0 0     0 0    0.976360   -0.298477    5.984270     1XA   0  0.28000  0.28000 CUVG C1      6
   3     6 1    16 1    15 1     8 1     0 0     0 0   -0.145164   -1.314240    5.693380     1XA   0  0.00000  0.00000 CUVG C2      7
   3     7 1    18 1    17 1     9 1     0 0     0 0   -0.865998   -0.827228    4.419990     1XA   0  0.00000  0.00000 CUVG C3      8
   3     1 1     5 1     8 1    11 1     0 0     0 0   -1.174110    0.666169    4.633320     1XA   0  0.28000  0.28000 CUVG C4      9
   3     6 1    21 1    20 1    19 1     0 0     0 0    1.491490   -0.383879    7.406430     1XA   0  0.00000  0.00000 CUVG C5     10
   3     9 1    24 1    23 1    22 1     0 0     0 0   -1.518230    1.386920    3.345090     1XA   0  0.00000  0.00000 CUVG C6     11
  42     2 1     0 0     0 0     0 0     0 0     0 0    1.108850    2.819410    4.166150     1XA   0  0.50000  0.50000 CUVG H1     12
  42     4 1     0 0     0 0     0 0     0 0     0 0    2.345040    0.305228    4.716100     1XA   0  0.40000  0.40000 CUVG H3     13
  42     5 1     0 0     0 0     0 0     0 0     0 0   -2.165580    1.596930    6.053800     1XA   0  0.40000  0.40000 CUVG H4     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.250880   -2.323700    5.540780     1XA   0  0.00000  0.00000 CUVG H21    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.861851   -1.342380    6.522470     1XA   0  0.00000  0.00000 CUVG H22    16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.203381   -0.963427    3.557410     1XA   0  0.00000  0.00000 CUVG H31    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.778070   -1.410550    4.256000     1XA   0  0.00000  0.00000 CUVG H32    18
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.290130    0.348567    7.566410     1XA   0  0.00000  0.00000 CUVG H51    19
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.697483   -0.178471    8.130850     1XA   0  0.00000  0.00000 CUVG H52    20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.915370   -1.371930    7.614530     1XA   0  0.00000  0.00000 CUVG H53    21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.425630    0.973274    2.892350     1XA   0  0.00000  0.00000 CUVG H61    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.711870    2.446910    3.542140     1XA   0  0.00000  0.00000 CUVG H62    23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.702300    1.323760    2.618900     1XA   0  0.00000  0.00000 CUVG H63    24
   10    [CUVJOS,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     2 1     4 1     5 1     0 0     0 0     0 0   -7.925000   -4.774590   13.889700     1XA   0 -0.48200 -0.48200 CHGB N1      1
  32     1 1     3 1     6 1     7 1     0 0     0 0   -8.709610   -3.718940   14.456100     1XA   0 -0.64100 -0.64100 CHGB N2      2
   3     2 1     8 1     9 1    10 1     0 0     0 0  -10.165700   -4.032100   14.280700     1XA   0  0.50300  0.50300 CHGB C3      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -6.914310   -4.576450   13.865500     1XA   0  0.36000  0.36000 CHGB H11     4
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.009590   -5.674730   14.383400     1XA   0  0.36000  0.36000 CHGB H21     5
  44     2 1     0 0     0 0     0 0     0 0     0 0   -8.503500   -3.559790   15.458900     1XA   0  0.45000  0.45000 CHGB H12     6
  44     2 1     0 0     0 0     0 0     0 0     0 0   -8.518080   -2.819960   13.975900     1XA   0  0.45000  0.45000 CHGB H22     7
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.374500   -4.129460   13.211900     1XA   0  0.00000  0.00000 CHGB H13     8
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.389600   -4.954290   14.823500     1XA   0  0.00000  0.00000 CHGB H23     9
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.726200   -3.195400   14.704000     1XA   0  0.00000  0.00000 CHGB H33    10
   28    [CUYRAP,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1    11 1     0 0     0 0     0 0     0 0  -10.882900   -4.270570   13.729300     1XA   0 -0.28000 -0.28000 UNCH O1      1
  15    13 2     0 0     0 0     0 0     0 0     0 0  -13.134700   -4.302840   12.088000     1XA   0 -0.57000 -0.57000 UNCH O2      2
  16     7 1    15 1     0 0     0 0     0 0     0 0   -6.433860   -4.186800   12.483500     1XA   0 -0.36250 -0.36250 UNCH O3      3
  16     9 1    16 1     0 0     0 0     0 0     0 0   -7.425110   -4.225130   17.176001     1XA   0 -0.36250 -0.36250 UNCH O4      4
   2     1 1     6 2    13 1     0 0     0 0     0 0  -10.783900   -4.262740   12.363500     1XA   0  0.05500  0.05500 UNCH C2      5
   2     5 2    12 1    17 1     0 0     0 0     0 0   -9.448320   -4.237660   12.004800     1XA   0 -0.15000 -0.15000 UNCH C3      6
   2     3 1     8 2    12 1     0 0     0 0     0 0   -7.317120   -4.206980   13.528300     1XA   0  0.08250  0.08250 UNCH C4      7
   2     7 2     9 1    18 1     0 0     0 0     0 0   -6.972260   -4.206990   14.891400     1XA   0 -0.15000 -0.15000 UNCH C5      8
   2     4 1     8 1    10 2     0 0     0 0     0 0   -7.943150   -4.228580   15.905700     1XA   0  0.08250  0.08250 UNCH C6      9
   2     9 2    11 1    19 1     0 0     0 0     0 0   -9.303400   -4.251090   15.591200     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2     1 1    10 1    12 2     0 0     0 0     0 0   -9.620430   -4.250620   14.234900     1XA   0  0.14000  0.14000 UNCH C8     11
   2     6 1     7 1    11 2     0 0     0 0     0 0   -8.688840   -4.229670   13.208500     1XA   0  0.00000  0.00000 UNCH C9     12
   2     2 2     5 1    14 1     0 0     0 0     0 0  -12.009100   -4.280830   11.589300     1XA   0  0.59400  0.59400 UNCH C10    13
   3    13 1    20 1    21 1    26 1     0 0     0 0  -11.853100   -4.271400   10.087600     1XA   0  0.06100  0.06100 UNCH C11    14
   3     3 1    22 1    23 1    27 1     0 0     0 0   -5.049210   -4.163900   12.807600     1XA   0  0.28000  0.28000 UNCH C12    15
   3     4 1    24 1    25 1    28 1     0 0     0 0   -8.357920   -4.246320   18.250601     1XA   0  0.28000  0.28000 UNCH C13    16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.048500   -4.226160   11.000400     1XA   0  0.15000  0.15000 UNCH H3     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.931590   -4.190090   15.203200     1XA   0  0.15000  0.15000 UNCH H5     18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.094800   -4.268280   16.327299     1XA   0  0.15000  0.15000 UNCH H7     19
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.302100   -5.157830    9.761550     1XA   0  0.00000  0.00000 UNCH H111   20
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.333700   -3.363290    9.769540     1XA   0  0.00000  0.00000 UNCH H112   21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.486930   -4.149840   11.869000     1XA   0  0.00000  0.00000 UNCH H121   22
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.757270   -5.065250   13.356600     1XA   0  0.00000  0.00000 UNCH H122   23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.789850   -4.240500   19.185801     1XA   0  0.00000  0.00000 UNCH H131   24
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.991860   -3.353550   18.240299     1XA   0  0.00000  0.00000 UNCH H132   25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.841000   -4.286670    9.617360     1XA   0  0.00000  0.00000 UNCH H114   26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -4.789050   -3.257780   13.364600     1XA   0  0.00000  0.00000 UNCH H124   27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.960090   -5.160680   18.232300     1XA   0  0.00000  0.00000 UNCH H134   28
    5    [CYANAM01,5,5,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     3 1     4 1     5 1     0 0     0 0     0 0   -8.662910   -3.983010   13.627100     1XA   0 -0.96600 -0.96600 UNCH N1      1
  24     3 3     0 0     0 0     0 0     0 0     0 0   -8.902040   -5.069540   15.853600     1XA   0 -0.55710 -0.55710 UNCH N2      2
   1     1 1     2 3     0 0     0 0     0 0     0 0   -8.784890   -4.558630   14.823900     1XA   0  0.68310  0.68310 UNCH C1      3
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.120380   -4.449370   12.894400     1XA   0  0.42000  0.42000 UNCH H1      4
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.436590   -3.426710   13.252100     1XA   0  0.42000  0.42000 UNCH H2      5
   32    [CYGUAN01,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    15 1     0 0     0 0     0 0     0 0     0 0  -12.001700   -3.064630   10.190400     1XA   0 -0.17700 -0.17700 CYGU CL1     1
  31    12 1     7 2     3 1     0 0     0 0     0 0   -8.669280   -4.308260   14.882300     1XA   0 -0.69290 -0.69290 CYGU N1      2
   3     2 1     9 1     8 1     4 1     0 0     0 0   -7.519360   -3.451880   15.250800     1XA   0  0.85860  0.85860 CYGU C1      3
  25     3 1    24 1     5 1     0 0     0 0     0 0   -7.322350   -3.625080   16.667299     1XA   0 -0.81910 -0.81910 CYGU N2      4
   2     4 1    10 1     6 2     0 0     0 0     0 0   -7.543320   -4.813610   17.247000     1XA   0  0.55000  0.55000 CYGU C2      5
  25     5 2     7 1     0 0     0 0     0 0     0 0   -8.327230   -5.698430   16.748400     1XA   0 -0.65100 -0.65100 CYGU N3      6
   2     2 2     6 1    11 1     0 0     0 0     0 0   -8.980820   -5.372900   15.621400     1XA   0  0.90980  0.90980 CYGU C3      7
   3     3 1    20 1    19 1    18 1     0 0     0 0   -6.258270   -3.906900   14.510500     1XA   0  0.00000  0.00000 CYGU C4      8
   3     3 1    23 1    22 1    21 1     0 0     0 0   -7.790130   -1.963430   15.001500     1XA   0  0.00000  0.00000 CYGU C5      9
  25     5 1    26 1    25 1     0 0     0 0     0 0   -6.915690   -4.974390   18.427401     1XA   0 -0.85000 -0.85000 CYGU N4     10
  25     7 1    28 1    27 1     0 0     0 0     0 0   -9.952380   -6.203560   15.310900     1XA   0 -0.75440 -0.75440 CYGU N5     11
   2     2 1    17 2    13 1     0 0     0 0     0 0   -9.427320   -4.009250   13.784900     1XA   0  0.34900  0.34900 CYGU C6     12
   2    12 1    29 1    14 2     0 0     0 0     0 0   -8.993290   -4.336650   12.494900     1XA   0 -0.15000 -0.15000 CYGU C7     13
   2    13 2    30 1    15 1     0 0     0 0     0 0   -9.788940   -4.042060   11.382500     1XA   0 -0.15000 -0.15000 CYGU C8     14
   2     1 1    14 1    16 2     0 0     0 0     0 0  -11.025400   -3.423050   11.556300     1XA   0  0.17700  0.17700 CYGU C9     15
   2    15 2    31 1    17 1     0 0     0 0     0 0  -11.475400   -3.101110   12.834700     1XA   0 -0.15000 -0.15000 CYGU C10    16
   2    12 2    16 1    32 1     0 0     0 0     0 0  -10.679900   -3.397500   13.945300     1XA   0 -0.15000 -0.15000 CYGU C11    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.318200   -3.690400   13.439600     1XA   0  0.00000  0.00000 CYGU H1     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.096410   -4.985190   14.621100     1XA   0  0.00000  0.00000 CYGU H2     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.367480   -3.399000   14.898300     1XA   0  0.00000  0.00000 CYGU H3     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.910100   -1.740380   13.936000     1XA   0  0.00000  0.00000 CYGU H4     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.962910   -1.345740   15.371400     1XA   0  0.00000  0.00000 CYGU H5     22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.697500   -1.632900   15.520300     1XA   0  0.00000  0.00000 CYGU H6     23
  43     4 1     0 0     0 0     0 0     0 0     0 0   -6.620810   -3.030020   17.090799     1XA   0  0.40000  0.40000 CYGU H7     24
  43    10 1     0 0     0 0     0 0     0 0     0 0   -5.968650   -4.628200   18.518200     1XA   0  0.40000  0.40000 CYGU H8     25
  43    10 1     0 0     0 0     0 0     0 0     0 0   -7.003910   -5.909360   18.817400     1XA   0  0.40000  0.40000 CYGU H9     26
  43    11 1     0 0     0 0     0 0     0 0     0 0  -10.090200   -6.967490   15.958300     1XA   0  0.45000  0.45000 CYGU H10    27
  43    11 1     0 0     0 0     0 0     0 0     0 0  -10.530900   -6.117550   14.493100     1XA   0  0.45000  0.45000 CYGU H11    28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.042560   -4.839390   12.336400     1XA   0  0.15000  0.15000 CYGU H12    29
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.442010   -4.299300   10.382900     1XA   0  0.15000  0.15000 CYGU H13    30
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.440400   -2.615540   12.970400     1XA   0  0.15000  0.15000 CYGU H14    31
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.038300   -3.131880   14.938400     1XA   0  0.15000  0.15000 CYGU H15    32
   34    [DABHAP,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1     7 1     0 0     0 0     0 0   -8.018700   -7.675140   13.346000     1XA   0  0.10000  0.10000 DABH C1      1
   2     1 2     3 1    21 1     0 0     0 0     0 0   -6.773610   -7.191330   13.762600     1XA   0 -0.15000 -0.15000 DABH C2      2
   2     2 1     4 2    22 1     0 0     0 0     0 0   -6.679710   -6.232450   14.774500     1XA   0 -0.15000 -0.15000 DABH C3      3
   2     3 2     5 1     8 1     0 0     0 0     0 0   -7.843550   -5.785130   15.401100     1XA   0 -0.00900 -0.00900 DABH C4      4
   2     4 1     6 2    23 1     0 0     0 0     0 0   -9.089990   -6.302630   15.042200     1XA   0 -0.15000 -0.15000 DABH C5      5
   2     1 1     5 2    24 1     0 0     0 0     0 0   -9.167350   -7.261430   14.029300     1XA   0 -0.15000 -0.15000 DABH C6      6
  25     1 1    25 1    26 1     0 0     0 0     0 0   -8.091290   -8.719020   12.418100     1XA   0 -0.90000 -0.90000 DABH N7      7
  49     4 1     9 2    10 2    11 1     0 0     0 0   -7.754580   -4.539290   16.673901     1XA   0  1.49700  1.49700 DABH S8      8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -6.430530   -3.950170   16.617100     1XA   0 -0.65000 -0.65000 DABH O9      9
  15     8 2     0 0     0 0     0 0     0 0     0 0   -8.205510   -5.193740   17.886200     1XA   0 -0.65000 -0.65000 DABH O10    10
  25     8 1    12 2     0 0     0 0     0 0     0 0   -8.859290   -3.434860   16.247700     1XA   0 -0.63800 -0.63800 DABH N11    11
   2    11 2    13 1    17 1     0 0     0 0     0 0   -8.750010   -2.648930   15.223900     1XA   0  0.48560  0.48560 DABH C12    12
   2    12 1    14 2    27 1     0 0     0 0     0 0   -7.650180   -2.572020   14.223900     1XA   0 -0.13560 -0.13560 DABH C13    13
   2    13 2    15 1    18 1     0 0     0 0     0 0   -7.784270   -1.685110   13.221000     1XA   0  0.24770  0.24770 DABH C14    14
  25    14 1    16 2     0 0     0 0     0 0     0 0   -8.865830   -0.837285   13.053100     1XA   0 -0.62100 -0.62100 DABH N15    15
   2    15 2    17 1    20 1     0 0     0 0     0 0   -9.811410   -0.900564   13.944100     1XA   0  0.43900  0.43900 DABH C16    16
  25    12 1    16 1    28 1     0 0     0 0     0 0   -9.776150   -1.768260   15.000700     1XA   0 -0.50000 -0.50000 DABH N17    17
  16    14 1    19 1     0 0     0 0     0 0     0 0   -6.738630   -1.646380   12.304600     1XA   0 -0.35670 -0.35670 DABH O18    18
   3    18 1    29 1    30 1    31 1     0 0     0 0   -6.870810   -0.640001   11.306200     1XA   0  0.28000  0.28000 DABH C19    19
   3    16 1    32 1    33 1    34 1     0 0     0 0  -11.002500    0.009137   13.806500     1XA   0  0.06100  0.06100 DABH C20    20
  41     2 1     0 0     0 0     0 0     0 0     0 0   -5.861680   -7.561000   13.299800     1XA   0  0.15000  0.15000 DABH H2     21
  41     3 1     0 0     0 0     0 0     0 0     0 0   -5.702870   -5.857970   15.071900     1XA   0  0.15000  0.15000 DABH H3     22
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.993120   -5.984640   15.557500     1XA   0  0.15000  0.15000 DABH H5     23
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.135000   -7.688750   13.778000     1XA   0  0.15000  0.15000 DABH H6     24
  43     7 1     0 0     0 0     0 0     0 0     0 0   -7.312570   -8.751270   11.767400     1XA   0  0.40000  0.40000 DABH H7     25
  43     7 1     0 0     0 0     0 0     0 0     0 0   -8.988480   -8.799030   11.950100     1XA   0  0.40000  0.40000 DABH H71    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.770210   -3.191690   14.294800     1XA   0  0.15000  0.15000 DABH H13    27
  43    17 1     0 0     0 0     0 0     0 0     0 0  -10.531000   -1.777430   15.673000     1XA   0  0.40000  0.40000 DABH H17    28
  41    19 1     0 0     0 0     0 0     0 0     0 0   -7.752890   -0.818017   10.681900     1XA   0  0.00000  0.00000 DABH H19    29
  41    19 1     0 0     0 0     0 0     0 0     0 0   -5.988370   -0.690372   10.661300     1XA   0  0.00000  0.00000 DABH H191   30
  41    19 1     0 0     0 0     0 0     0 0     0 0   -6.902500    0.358902   11.754400     1XA   0  0.00000  0.00000 DABH H192   31
  41    20 1     0 0     0 0     0 0     0 0     0 0  -10.869600    0.696636   12.966800     1XA   0  0.00000  0.00000 DABH H20    32
  41    20 1     0 0     0 0     0 0     0 0     0 0  -11.128500    0.586853   14.726500     1XA   0  0.00000  0.00000 DABH H201   33
  41    20 1     0 0     0 0     0 0     0 0     0 0  -11.899300   -0.593783   13.638300     1XA   0  0.00000  0.00000 DABH H202   34
   20    [DABLIB,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1     6 1     8 1     0 0     0 0   -9.643850   -3.811070   15.544200     1XA   0 -0.19500 -0.19500 UNCH C1      1
   3     1 1     7 1     9 1    10 1     0 0     0 0  -10.442900   -4.233700   14.355000     1XA   0  0.19000  0.19000 UNCH C2      2
   3     1 1     4 1     5 1     8 1     0 0     0 0   -8.884000   -4.833000   16.309700     1XA   0  0.46340  0.46340 UNCH C3      3
  56     3 1     0 0     0 0     0 0     0 0     0 0   -8.884000   -4.806400   17.684700     1XA   0 -0.23170 -0.23170 UNCH F1      4
  56     3 1     0 0     0 0     0 0     0 0     0 0   -8.884000   -6.153100   15.924000     1XA   0 -0.23170 -0.23170 UNCH F2      5
  41     1 1     0 0     0 0     0 0     0 0     0 0  -10.157500   -3.059900   16.132000     1XA   0  0.10000  0.10000 UNCH H1      6
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.103200   -3.409920   14.057500     1XA   0  0.00000  0.00000 UNCH H2      7
   3     1 1     3 1    11 1    12 1     0 0     0 0   -8.124150   -3.811070   15.544200     1XA   0 -0.19500 -0.19500 UNCH C1B     8
   3     2 1    13 1    14 1    15 1     0 0     0 0   -9.643850   -4.656330   13.165800     1XA   0 -0.19500 -0.19500 UNCH C1J     9
  41     2 1     0 0     0 0     0 0     0 0     0 0  -11.103200   -5.057480   14.652500     1XA   0  0.00000  0.00000 UNCH H2J    10
   3     8 1    13 1    16 1    17 1     0 0     0 0   -7.325090   -4.233700   14.355000     1XA   0  0.19000  0.19000 UNCH C2H    11
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.610490   -3.059900   16.132000     1XA   0  0.10000  0.10000 UNCH H1B    12
   3     9 1    11 1    14 1    18 1     0 0     0 0   -8.124150   -4.656330   13.165800     1XA   0 -0.19500 -0.19500 UNCH C1H    13
   3     9 1    13 1    19 1    20 1     0 0     0 0   -8.884000   -3.634400   12.400300     1XA   0  0.46340  0.46340 UNCH C3H    14
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.157500   -5.407500   12.578000     1XA   0  0.10000  0.10000 UNCH H1J    15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.664760   -5.057480   14.652500     1XA   0  0.00000  0.00000 UNCH H2H    16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.664760   -3.409920   14.057500     1XA   0  0.00000  0.00000 UNCH H2B    17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.610490   -5.407500   12.578000     1XA   0  0.10000  0.10000 UNCH H1H    18
  56    14 1     0 0     0 0     0 0     0 0     0 0   -8.884000   -3.661000   11.025300     1XA   0 -0.23170 -0.23170 UNCH F1H    19
  56    14 1     0 0     0 0     0 0     0 0     0 0   -8.884000   -2.314300   12.786000     1XA   0 -0.23170 -0.23170 UNCH F2H    20
   31    [DACSAB,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  56     4 1     0 0     0 0     0 0     0 0     0 0    4.040840   -2.180280    6.837910     1XA   0 -0.32900 -0.32900 DACL F1      1
  15     4 2     0 0     0 0     0 0     0 0     0 0    4.623830   -1.331070    4.542030     1XA   0 -0.70000 -0.70000 DACL O11     2
  16     4 1     8 1     0 0     0 0     0 0     0 0    3.267000   -3.521240    4.911440     1XA   0 -0.55120 -0.55120 DACL O1      3
  53     1 1     2 2     3 1     5 1     0 0     0 0    3.556630   -1.995680    5.355160     1XA   0  1.56810  1.56810 DACL P2      4
  25     4 1     6 1     9 1     0 0     0 0     0 0    2.079780   -1.286750    5.451340     1XA   0 -0.80790 -0.80790 DACL N3      5
   3     5 1     7 1    19 1    20 1     0 0     0 0    1.074280   -2.043090    6.189070     1XA   0  0.27000  0.27000 DACL C4      6
   3     6 1     8 1    21 1    22 1     0 0     0 0    0.957562   -3.463370    5.623720     1XA   0  0.00000  0.00000 DACL C5      7
   3     3 1     7 1    17 1    18 1     0 0     0 0    2.286830   -4.206100    5.670220     1XA   0  0.28000  0.28000 DACL C6      8
   3     5 1    10 1    11 1    23 1     0 0     0 0    2.060630    0.167075    5.665700     1XA   0  0.41350  0.41350 DACL C7      9
   3     9 1    24 1    25 1    26 1     0 0     0 0    0.791977    0.818243    5.089590     1XA   0  0.00000  0.00000 DACL C8     10
   2     9 1    12 2    16 1     0 0     0 0     0 0    2.369940    0.590382    7.095500     1XA   0 -0.14350 -0.14350 DACL C9     11
   2    11 2    13 1    27 1     0 0     0 0     0 0    1.374800    0.718382    8.077820     1XA   0 -0.15000 -0.15000 DACL C10    12
   2    12 1    14 2    28 1     0 0     0 0     0 0    1.700760    1.097780    9.382420     1XA   0 -0.15000 -0.15000 DACL C11    13
   2    13 2    15 1    29 1     0 0     0 0     0 0    3.025590    1.352490    9.726640     1XA   0 -0.15000 -0.15000 DACL C12    14
   2    14 1    16 2    30 1     0 0     0 0     0 0    4.026440    1.228100    8.767450     1XA   0 -0.15000 -0.15000 DACL C13    15
   2    11 1    15 2    31 1     0 0     0 0     0 0    3.701970    0.850289    7.463100     1XA   0 -0.15000 -0.15000 DACL C14    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.641570   -4.321240    6.700140     1XA   0  0.00000  0.00000 DACL H31    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.169670   -5.207410    5.244530     1XA   0  0.00000  0.00000 DACL H32    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.336870   -2.103130    7.251680     1XA   0  0.00000  0.00000 DACL H41    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.084213   -1.583170    6.116860     1XA   0  0.00000  0.00000 DACL H42    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.204815   -4.021880    6.191060     1XA   0  0.00000  0.00000 DACL H51    21
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.610944   -3.404290    4.584160     1XA   0  0.00000  0.00000 DACL H52    22
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.859840    0.588950    5.039740     1XA   0  0.00000  0.00000 DACL H7     23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.123325    0.528136    5.613400     1XA   0  0.00000  0.00000 DACL H81    24
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.668666    0.551581    4.033600     1XA   0  0.00000  0.00000 DACL H82    25
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.864348    1.910780    5.146100     1XA   0  0.00000  0.00000 DACL H83    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.331986    0.520636    7.844580     1XA   0  0.15000  0.15000 DACL H10    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.918757    1.193630   10.131400     1XA   0  0.15000  0.15000 DACL H11    28
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.278630    1.646640   10.741700     1XA   0  0.15000  0.15000 DACL H12    29
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.062440    1.423380    9.032630     1XA   0  0.15000  0.15000 DACL H13    30
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.504310    0.758677    6.731790     1XA   0  0.15000  0.15000 DACL H14    31
   35    [DACYIP,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     0 0     0 0     0 0     0 0     0 0  -10.898100   -2.152740   14.355000     1XA   0 -0.67730 -0.67730 UNCH S9      1
  53     1 2     3 1     4 1    22 1     0 0     0 0   -9.341060   -3.344400   14.355000     1XA   0  1.00720  1.00720 UNCH P1      2
  25     2 1     9 1    23 1     0 0     0 0     0 0   -7.848260   -2.592600   14.355000     1XA   0 -0.80790 -0.80790 UNCH N7      3
   3     2 1     5 1     6 1     7 1     0 0     0 0   -9.398250   -4.756810   15.554000     1XA   0 -0.03100 -0.03100 UNCH C2      4
   3     4 1     8 1    10 1    22 1     0 0     0 0  -10.021200   -5.584670   14.354900     1XA   0  0.00000  0.00000 UNCH C3      5
   3     4 1    11 1    12 1    13 1     0 0     0 0  -10.385600   -4.610820   16.720699     1XA   0  0.00000  0.00000 UNCH C4      6
   3     4 1    14 1    15 1    16 1     0 0     0 0   -8.057630   -5.242180   16.113899     1XA   0  0.00000  0.00000 UNCH C5      7
   3     5 1    17 1    18 1    24 1     0 0     0 0   -9.785630   -7.092670   14.354900     1XA   0  0.00000  0.00000 UNCH C6      8
   3     3 1    19 1    20 1    21 1     0 0     0 0   -7.510600   -1.800880   15.541300     1XA   0  0.27000  0.27000 UNCH C8      9
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.118900   -5.471490   14.354900     1XA   0  0.00000  0.00000 UNCH H31    10
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.395600   -4.363320   16.381901     1XA   0  0.00000  0.00000 UNCH H41    11
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.458700   -5.545620   17.287600     1XA   0  0.00000  0.00000 UNCH H42    12
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.058000   -3.822520   17.406700     1XA   0  0.00000  0.00000 UNCH H43    13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.274690   -5.303450   15.360200     1XA   0  0.00000  0.00000 UNCH H51    14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.695660   -4.570250   16.898300     1XA   0  0.00000  0.00000 UNCH H52    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.159710   -6.234900   16.566000     1XA   0  0.00000  0.00000 UNCH H53    16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.720650   -7.342420   14.354900     1XA   0  0.00000  0.00000 UNCH H61    17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.239700   -7.551260   13.470400     1XA   0  0.00000  0.00000 UNCH H62    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.442890   -1.556480   15.556500     1XA   0  0.00000  0.00000 UNCH H81    19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.721230   -2.359920   16.456400     1XA   0  0.00000  0.00000 UNCH H82    20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.084520   -0.869006   15.585100     1XA   0  0.00000  0.00000 UNCH H83    21
   3     2 1     5 1    25 1    26 1     0 0     0 0   -9.398250   -4.756770   13.155900     1XA   0 -0.03100 -0.03100 UNCH C2G    22
   3     3 1    27 1    28 1    29 1     0 0     0 0   -7.510600   -1.800840   13.168700     1XA   0  0.27000  0.27000 UNCH C8G    23
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.239700   -7.551290   15.239400     1XA   0  0.00000  0.00000 UNCH H62G   24
   3    22 1    30 1    31 1    32 1     0 0     0 0  -10.385600   -4.610720   11.989200     1XA   0  0.00000  0.00000 UNCH C4G    25
   3    22 1    33 1    34 1    35 1     0 0     0 0   -8.057630   -5.242110   12.596000     1XA   0  0.00000  0.00000 UNCH C5G    26
  41    23 1     0 0     0 0     0 0     0 0     0 0   -6.442890   -1.556430   13.153500     1XA   0  0.00000  0.00000 UNCH H81G   27
  41    23 1     0 0     0 0     0 0     0 0     0 0   -7.721230   -2.359840   12.253600     1XA   0  0.00000  0.00000 UNCH H82G   28
  41    23 1     0 0     0 0     0 0     0 0     0 0   -8.084520   -0.868956   13.124900     1XA   0  0.00000  0.00000 UNCH H83G   29
  41    25 1     0 0     0 0     0 0     0 0     0 0  -11.395600   -4.363240   12.328000     1XA   0  0.00000  0.00000 UNCH H41G   30
  41    25 1     0 0     0 0     0 0     0 0     0 0  -10.458700   -5.545500   11.422200     1XA   0  0.00000  0.00000 UNCH H42G   31
  41    25 1     0 0     0 0     0 0     0 0     0 0  -10.058000   -3.822400   11.303200     1XA   0  0.00000  0.00000 UNCH H43G   32
  41    26 1     0 0     0 0     0 0     0 0     0 0   -7.274690   -5.303410   13.349600     1XA   0  0.00000  0.00000 UNCH H51G   33
  41    26 1     0 0     0 0     0 0     0 0     0 0   -7.695660   -4.570140   11.811600     1XA   0  0.00000  0.00000 UNCH H52G   34
  41    26 1     0 0     0 0     0 0     0 0     0 0   -8.159710   -6.234810   12.143800     1XA   0  0.00000  0.00000 UNCH H53G   35
   32    [DADDAN,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    13 1    14 1     0 0     0 0     0 0     0 0   -6.834050   -3.207910   13.540700     1XA   0 -0.43000 -0.43000 UNCH O10     1
  15    14 2     0 0     0 0     0 0     0 0     0 0   -7.170280   -4.161460   11.470200     1XA   0 -0.57000 -0.57000 UNCH O11     2
  15    17 2     0 0     0 0     0 0     0 0     0 0   -7.216570   -5.554140   16.264601     1XA   0 -0.57000 -0.57000 UNCH O14     3
  16    11 1    17 1     0 0     0 0     0 0     0 0   -8.781770   -4.720930   14.802300     1XA   0 -0.43000 -0.43000 UNCH O15     4
  26     8 1     9 1    12 1     0 0     0 0     0 0  -10.995700   -2.383820   14.834900     1XA   0 -0.81000 -0.81000 UNCH N4      5
   2     7 2    12 1    13 1     0 0     0 0     0 0   -9.017570   -2.201530   13.512500     1XA   0 -0.27640 -0.27640 UNCH C1      6
   2     6 2     8 1    18 1     0 0     0 0     0 0  -10.061400   -2.133210   12.678500     1XA   0 -0.28820 -0.28820 UNCH C2      7
   3     5 1     7 1    21 1    22 1     0 0     0 0  -11.353200   -2.239390   13.411300     1XA   0  0.40820  0.40820 UNCH C3      8
   3     5 1    10 1    23 1    24 1     0 0     0 0  -11.448700   -3.659920   15.403400     1XA   0  0.27000  0.27000 UNCH C5      9
   3     9 1    11 1    25 1    26 1     0 0     0 0  -10.388100   -4.001990   16.436800     1XA   0  0.00000  0.00000 UNCH C6     10
   3     4 1    10 1    12 1    19 1     0 0     0 0   -9.105720   -3.645170   15.704300     1XA   0  0.28000  0.28000 UNCH C7     11
   3     5 1     6 1    11 1    20 1     0 0     0 0   -9.499230   -2.372090   14.920300     1XA   0  0.40820  0.40820 UNCH C8     12
   3     1 1     6 1    27 1    28 1     0 0     0 0   -7.576770   -2.048880   13.151500     1XA   0  0.41820  0.41820 UNCH C9     13
   2     1 1     2 2    15 1     0 0     0 0     0 0   -6.764830   -4.210270   12.622200     1XA   0  0.65900  0.65900 UNCH C11    14
   3    14 1    16 1    29 1    30 1     0 0     0 0   -6.164410   -5.443290   13.253400     1XA   0  0.06100  0.06100 UNCH C12    15
   3    15 1    17 1    31 1    32 1     0 0     0 0   -7.236700   -6.262830   13.954800     1XA   0  0.06100  0.06100 UNCH C13    16
   2     3 2     4 1    16 1     0 0     0 0     0 0   -7.740100   -5.513830   15.161300     1XA   0  0.65900  0.65900 UNCH C14    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.997570   -1.993690   11.608500     1XA   0  0.15000  0.15000 UNCH H2     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.283810   -3.431680   16.396999     1XA   0  0.00000  0.00000 UNCH H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.228190   -1.488710   15.512500     1XA   0  0.00000  0.00000 UNCH H8     20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.947100   -3.073070   13.020800     1XA   0  0.00000  0.00000 UNCH H31    21
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.933400   -1.320320   13.277300     1XA   0  0.00000  0.00000 UNCH H32    22
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.439100   -3.560140   15.857500     1XA   0  0.00000  0.00000 UNCH H51    23
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.492700   -4.461890   14.655100     1XA   0  0.00000  0.00000 UNCH H52    24
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.509100   -3.377610   17.330000     1XA   0  0.00000  0.00000 UNCH H61    25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.436900   -5.055960   16.726500     1XA   0  0.00000  0.00000 UNCH H62    26
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.438210   -1.827170   12.086400     1XA   0  0.00000  0.00000 UNCH H91    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.156990   -1.198680   13.700300     1XA   0  0.00000  0.00000 UNCH H92    28
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.694190   -6.032280   12.458000     1XA   0  0.00000  0.00000 UNCH H121   29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.362840   -5.143430   13.938500     1XA   0  0.00000  0.00000 UNCH H122   30
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.076710   -6.493340   13.289400     1XA   0  0.00000  0.00000 UNCH H131   31
  41    16 1     0 0     0 0     0 0     0 0     0 0   -6.829880   -7.220660   14.297000     1XA   0  0.00000  0.00000 UNCH H132   32
   19    [DADLAV,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     5 2     0 0     0 0     0 0     0 0     0 0  -11.266200   -4.881120   16.277300     1XA   0 -0.57000 -0.57000 DADG O1      1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -8.347570   -5.588310   11.904000     1XA   0 -0.57000 -0.57000 DADG O2      2
  25     5 1     8 1    12 1     0 0     0 0     0 0   -8.950300   -4.636520   16.293301     1XA   0 -0.53900 -0.53900 DADG N1      3
  25     6 1    13 1    14 1     0 0     0 0     0 0  -10.994200   -4.971920   13.332800     1XA   0 -0.90000 -0.90000 DADG N2      4
   2     1 2     3 1     6 1     0 0     0 0     0 0  -10.190700   -4.786130   15.715700     1XA   0  0.61560  0.61560 DADG C1      5
   2     4 1     5 1     7 2     0 0     0 0     0 0   -9.960310   -4.838020   14.229200     1XA   0  0.11440  0.11440 DADG C2      6
   2     6 2     8 1     9 1     0 0     0 0     0 0   -8.627610   -4.745530   14.083900     1XA   0  0.01440  0.01440 DADG C3      7
   2     3 1     7 1    11 2     0 0     0 0     0 0   -7.962120   -4.624990   15.358100     1XA   0  0.10900  0.10900 DADG C4      8
   2     2 2     7 1    10 1     0 0     0 0     0 0   -8.007010   -4.752570   12.742900     1XA   0  0.49460  0.49460 DADG C5      9
   3     9 1    17 1    18 1    19 1     0 0     0 0   -6.973160   -3.706100   12.422900     1XA   0  0.06100  0.06100 DADG C6     10
   2     8 2    15 1    16 1     0 0     0 0     0 0   -6.666570   -4.551860   15.663700     1XA   0 -0.30000 -0.30000 DADG C7     11
  43     3 1     0 0     0 0     0 0     0 0     0 0   -8.827000   -4.596240   17.294201     1XA   0  0.37000  0.37000 DADG H1     12
  43     4 1     0 0     0 0     0 0     0 0     0 0  -10.697500   -5.442420   12.475500     1XA   0  0.40000  0.40000 DADG H2     13
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.807700   -5.411840   13.764600     1XA   0  0.40000  0.40000 DADG H3     14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.334360   -4.479300   16.695000     1XA   0  0.15000  0.15000 DADG H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.888660   -4.577350   14.909000     1XA   0  0.15000  0.15000 DADG H5     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.024690   -2.869330   13.124600     1XA   0  0.00000  0.00000 DADG H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.167330   -3.309770   11.421900     1XA   0  0.00000  0.00000 DADG H7     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.977040   -4.153810   12.454800     1XA   0  0.00000  0.00000 DADG H8     19
   19    [DADLEZ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1     2 1     0 0     0 0     0 0     0 0   -8.826840   -2.877070   13.215800     1XA   0 -0.22670 -0.22670 DADL O1      1
   2     1 1     6 2     3 1     0 0     0 0     0 0   -8.131220   -2.580850   14.350500     1XA   0  0.58560  0.58560 DADL C1      2
   2     2 1     7 1     4 2     0 0     0 0     0 0   -8.218770   -3.659220   15.357100     1XA   0  0.11440  0.11440 DADL C2      3
   2     3 2     8 1     5 1     0 0     0 0     0 0   -9.023370   -4.551870   14.790700     1XA   0  0.01440  0.01440 DADL C3      4
   2     1 1     4 1    10 2     0 0     0 0     0 0   -9.422310   -4.103920   13.496100     1XA   0  0.07670  0.07670 DADL C4      5
  25     2 2    19 1     0 0     0 0     0 0     0 0   -7.501570   -1.465610   14.472600     1XA   0 -0.85000 -0.85000 DADL N1      6
  25     3 1    16 1    15 1     0 0     0 0     0 0   -7.570590   -3.589590   16.564899     1XA   0 -0.90000 -0.90000 DADL N2      7
   2     4 1    11 1     9 2     0 0     0 0     0 0   -9.379300   -5.811680   15.472500     1XA   0  0.49460  0.49460 DADL C5      8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.755930   -5.798350   16.645300     1XA   0 -0.57000 -0.57000 DADL O2      9
   2     5 2    18 1    17 1     0 0     0 0     0 0  -10.265800   -4.669310   12.628100     1XA   0 -0.30000 -0.30000 DADL C6     10
   3     8 1    14 1    13 1    12 1     0 0     0 0   -9.249610   -7.103670   14.710400     1XA   0  0.06100  0.06100 DADL C7     11
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.627020   -6.979100   13.820400     1XA   0  0.00000  0.00000 DADL H1     12
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.765920   -7.846760   15.351100     1XA   0  0.00000  0.00000 DADL H2     13
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.241400   -7.457520   14.418900     1XA   0  0.00000  0.00000 DADL H3     14
  43     7 1     0 0     0 0     0 0     0 0     0 0   -8.073120   -4.086710   17.301901     1XA   0  0.40000  0.40000 DADL H4     15
  43     7 1     0 0     0 0     0 0     0 0     0 0   -7.356860   -2.620830   16.810101     1XA   0  0.40000  0.40000 DADL H5     16
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.778100   -5.603670   12.824500     1XA   0  0.15000  0.15000 DADL H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.480300   -4.183060   11.680500     1XA   0  0.15000  0.15000 DADL H7     18
  43     6 1     0 0     0 0     0 0     0 0     0 0   -7.639490   -0.943703   13.600200     1XA   0  0.40000  0.40000 DADL H8     19
   22    [DAFKIE,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1     9 1     0 0     0 0     0 0   -9.345200   -4.001350   14.313600     1XA   0  0.17900  0.17900 UNCH C1      1
   2     1 2     3 1    12 1     0 0     0 0     0 0   -8.275400   -3.137490   14.565400     1XA   0 -0.15000 -0.15000 UNCH C2      2
   2     2 1     4 2    13 1     0 0     0 0     0 0   -7.327100   -2.870730   13.573700     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 2     5 1     7 1     0 0     0 0     0 0   -7.446970   -3.451200   12.305300     1XA   0 -0.14350 -0.14350 UNCH C4      4
   2     4 1     6 2    14 1     0 0     0 0     0 0   -8.516060   -4.318650   12.051800     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 1     5 2    15 1     0 0     0 0     0 0   -9.461980   -4.582680   13.046200     1XA   0 -0.15000 -0.15000 UNCH C6      6
   3     4 1    16 1    17 1    18 1     0 0     0 0   -6.411790   -3.193100   11.250700     1XA   0  0.14350  0.14350 UNCH C7      7
   3    11 1    19 1    20 1    21 1     0 0     0 0  -11.679600   -4.623010   17.565701     1XA   0  0.30010  0.30010 UNCH C8      8
  25     1 1    10 2     0 0     0 0     0 0     0 0  -10.306800   -4.236560   15.310800     1XA   0 -0.17900 -0.17900 UNCH N1      9
  25     9 2    11 1     0 0     0 0     0 0     0 0  -10.136300   -5.366140   15.810800     1XA   0 -0.06200 -0.06200 UNCH N2     10
  26     8 1    10 1    22 1     0 0     0 0     0 0  -11.051200   -5.661590   16.779600     1XA   0 -0.60810 -0.60810 UNCH N3     11
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.179480   -2.675660   15.544300     1XA   0  0.15000  0.15000 UNCH H2     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.496660   -2.205300   13.798400     1XA   0  0.15000  0.15000 UNCH H3     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.622330   -4.793070   11.078900     1XA   0  0.15000  0.15000 UNCH H5     14
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.295100   -5.249280   12.838900     1XA   0  0.15000  0.15000 UNCH H6     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.983060   -2.191490   11.361100     1XA   0  0.00000  0.00000 UNCH H71    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.608520   -3.932390   11.326200     1XA   0  0.00000  0.00000 UNCH H72    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.851850   -3.249010   10.249500     1XA   0  0.00000  0.00000 UNCH H73    18
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.342000   -5.103900   18.290100     1XA   0  0.00000  0.00000 UNCH H81    19
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.911500   -4.057190   18.099199     1XA   0  0.00000  0.00000 UNCH H82    20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.273100   -3.968580   16.922300     1XA   0  0.00000  0.00000 UNCH H83    21
  43    11 1     0 0     0 0     0 0     0 0     0 0  -10.785700   -6.506220   17.275900     1XA   0  0.37000  0.37000 UNCH H31    22
   11    [DAFPUV,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1     5 1     0 0     0 0     0 0     0 0   -8.062400   -5.777510   12.429000     1XA   0  0.24180  0.24180 DAFN O1      1
  18     6 1     0 0     0 0     0 0     0 0     0 0   -9.679270   -2.805720   15.259200     1XA   0 -0.52000 -0.52000 DAFN O2      2
  15     6 2     0 0     0 0     0 0     0 0     0 0   -9.981180   -2.310380   13.137100     1XA   0 -0.52000 -0.52000 DAFN O3      3
  25     1 1     8 2     0 0     0 0     0 0     0 0   -8.812870   -4.601770   12.412100     1XA   0 -0.40970 -0.40970 DAFN N1      4
  25     1 1     9 2     0 0     0 0     0 0     0 0   -7.645000   -6.095310   13.718700     1XA   0 -0.40970 -0.40970 DAFN N2      5
  31     2 1     3 2     8 1     0 0     0 0     0 0   -9.544620   -3.031390   14.045500     1XA   0  0.96100  0.96100 DAFN N3      6
  25     9 1    10 1    11 1     0 0     0 0     0 0   -7.921270   -5.066280   15.833600     1XA   0 -0.88300 -0.88300 DAFN N4      7
   2     4 2     6 1     9 1     0 0     0 0     0 0   -8.832410   -4.219310   13.692700     1XA   0  0.36780  0.36780 DAFN C1      8
   2     5 2     7 1     8 1     0 0     0 0     0 0   -8.120510   -5.124590   14.499800     1XA   0  0.37180  0.37180 DAFN C2      9
  43     7 1     0 0     0 0     0 0     0 0     0 0   -7.554410   -5.884380   16.311600     1XA   0  0.40000  0.40000 DAFN H1     10
  43     7 1     0 0     0 0     0 0     0 0     0 0   -8.466670   -4.444830   16.429600     1XA   0  0.40000  0.40000 DAFN H2     11
   26    [DAGTUA,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 2     7 2    10 1    11 1     0 0     0 0  -10.592600   -4.393430   15.842800     1XA   0  1.33280  1.33280 UNCH S1      1
  49     4 2     8 2     9 1    12 1     0 0     0 0   -7.740490   -6.190380   14.421700     1XA   0  1.33280  1.33280 UNCH S2      2
  16     9 1    13 1     0 0     0 0     0 0     0 0   -7.415250   -3.704670   13.878100     1XA   0 -0.19700 -0.19700 UNCH O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -6.361190   -6.308280   14.858200     1XA   0 -0.65000 -0.65000 UNCH O2      4
  16    10 1    14 1     0 0     0 0     0 0     0 0   -9.860360   -3.111700   13.745000     1XA   0 -0.19700 -0.19700 UNCH O3      5
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.985100   -4.322380   15.439100     1XA   0 -0.65000 -0.65000 UNCH O4      6
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.134700   -5.419090   16.756599     1XA   0 -0.65000 -0.65000 UNCH O5      7
  15     2 2     0 0     0 0     0 0     0 0     0 0   -8.748200   -7.123280   14.881100     1XA   0 -0.65000 -0.65000 UNCH O6      8
  25     2 1     3 1    10 1     0 0     0 0     0 0   -8.259960   -4.543070   14.701100     1XA   0 -0.22100 -0.22100 UNCH N1      9
  25     1 1     5 1     9 1     0 0     0 0     0 0   -9.606410   -4.377910   14.397600     1XA   0 -0.22100 -0.22100 UNCH N2     10
   3     1 1    15 1    16 1    17 1     0 0     0 0  -10.171400   -2.826800   16.584999     1XA   0  0.10520  0.10520 UNCH C1     11
   3     2 1    18 1    19 1    20 1     0 0     0 0   -7.745410   -6.273880   12.639700     1XA   0  0.10520  0.10520 UNCH C2     12
   3     3 1    21 1    22 1    23 1     0 0     0 0   -6.528630   -2.993960   14.737300     1XA   0  0.28000  0.28000 UNCH C3     13
   3     5 1    24 1    25 1    26 1     0 0     0 0  -10.619300   -3.367500   12.566800     1XA   0  0.28000  0.28000 UNCH C4     14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.101270   -2.802070   16.794100     1XA   0  0.00000  0.00000 UNCH H1     15
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.468800   -2.010600   15.925600     1XA   0  0.00000  0.00000 UNCH H2     16
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.724900   -2.749260   17.524200     1XA   0  0.00000  0.00000 UNCH H3     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.751750   -6.071350   12.271200     1XA   0  0.00000  0.00000 UNCH H4     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.455140   -7.289190   12.358000     1XA   0  0.00000  0.00000 UNCH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.020780   -5.568130   12.232000     1XA   0  0.00000  0.00000 UNCH H6     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.854370   -2.399380   14.115200     1XA   0  0.00000  0.00000 UNCH H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.093310   -2.316430   15.384400     1XA   0  0.00000  0.00000 UNCH H8     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.929920   -3.681030   15.342000     1XA   0  0.00000  0.00000 UNCH H9     23
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.857400   -2.408310   12.099500     1XA   0  0.00000  0.00000 UNCH H10    24
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.031300   -3.961840   11.861400     1XA   0  0.00000  0.00000 UNCH H11    25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.555100   -3.881400   12.804200     1XA   0  0.00000  0.00000 UNCH H12    26
   23    [DAHBAP,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1    17 1     0 0     0 0     0 0     0 0   -8.586220   -5.517060   15.933600     1XA   0 -0.43550 -0.43550 UNCH O1      1
  15    10 2     0 0     0 0     0 0     0 0     0 0   -6.029580   -6.035150   15.190800     1XA   0 -0.57000 -0.57000 UNCH O2      2
  15    11 2     0 0     0 0     0 0     0 0     0 0  -10.150900   -2.235030   15.469400     1XA   0 -0.57000 -0.57000 UNCH O3      3
  25     1 1     6 1    10 1     0 0     0 0     0 0   -7.913840   -4.738510   14.967500     1XA   0 -0.13350 -0.13350 UNCH N1      4
  25    11 1    12 1    13 1     0 0     0 0     0 0  -10.989700   -4.122380   14.439100     1XA   0 -0.66020 -0.66020 UNCH N2      5
   2     4 1     7 2    11 1     0 0     0 0     0 0   -8.566130   -3.640340   14.463100     1XA   0  0.12340  0.12340 UNCH C6      6
   2     6 2     8 1    14 1     0 0     0 0     0 0   -7.924450   -2.823730   13.609400     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     7 1     9 2    15 1     0 0     0 0     0 0   -6.563310   -3.119370   13.216100     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 2    10 1    16 1     0 0     0 0     0 0   -5.917580   -4.184720   13.714400     1XA   0 -0.13560 -0.13560 UNCH C3      9
   2     2 2     4 1     9 1     0 0     0 0     0 0   -6.608330   -5.076170   14.686400     1XA   0  0.61560  0.61560 UNCH C2     10
   2     3 2     5 1     6 1     0 0     0 0     0 0   -9.960700   -3.283820   14.851400     1XA   0  0.61560  0.61560 UNCH C7     11
   3     5 1    18 1    19 1    20 1     0 0     0 0  -12.326900   -3.879950   14.952000     1XA   0  0.30010  0.30010 UNCH C8     12
   3     5 1    21 1    22 1    23 1     0 0     0 0  -10.806900   -5.361410   13.696800     1XA   0  0.30010  0.30010 UNCH C9     13
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.400320   -1.932530   13.210100     1XA   0  0.15000  0.15000 UNCH H3     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.076690   -2.449470   12.513500     1XA   0  0.15000  0.15000 UNCH H4     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -4.897610   -4.435500   13.454700     1XA   0  0.15000  0.15000 UNCH H5     16
  42     1 1     0 0     0 0     0 0     0 0     0 0   -7.865100   -6.100010   16.251801     1XA   0  0.40000  0.40000 UNCH H1     17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.576100   -4.671940   15.664700     1XA   0  0.00000  0.00000 UNCH H81    18
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.409500   -2.914340   15.457200     1XA   0  0.00000  0.00000 UNCH H82    19
  41    12 1     0 0     0 0     0 0     0 0     0 0  -13.036500   -3.901740   14.119600     1XA   0  0.00000  0.00000 UNCH H83    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.867900   -5.374480   13.140500     1XA   0  0.00000  0.00000 UNCH H91    21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.827000   -6.198510   14.400400     1XA   0  0.00000  0.00000 UNCH H92    22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.626400   -5.471970   12.980100     1XA   0  0.00000  0.00000 UNCH H93    23
   26    [DAHNAB,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     3 1     4 1     5 1     0 0     0 0   -8.280880   -2.471600   15.757600     1XA   0  0.61160  0.61160 UNCH SI1     1
  57     1 1     0 0     0 0     0 0     0 0     0 0  -10.080100   -1.475200   15.819100     1XA   0 -0.37010 -0.37010 UNCH CL1     2
   3     1 1     6 1     7 1     8 1     0 0     0 0   -6.936950   -1.215760   15.484800     1XA   0 -0.08050 -0.08050 UNCH C1      3
   3     1 1     9 1    10 1    14 1     0 0     0 0   -8.345020   -3.688020   14.308200     1XA   0 -0.08050 -0.08050 UNCH C2      4
   3     1 1    11 1    12 1    13 1     0 0     0 0   -8.051670   -3.363680   17.370501     1XA   0 -0.08050 -0.08050 UNCH C3      5
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.911140   -0.483619   16.297701     1XA   0  0.00000  0.00000 UNCH H11     6
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.089550   -0.673098   14.546800     1XA   0  0.00000  0.00000 UNCH H12     7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -5.956250   -1.698880   15.437000     1XA   0  0.00000  0.00000 UNCH H13     8
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.353820   -4.151210   14.229900     1XA   0  0.00000  0.00000 UNCH H21     9
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.487580   -3.102420   13.391500     1XA   0  0.00000  0.00000 UNCH H22    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.874330   -4.059900   17.559900     1XA   0  0.00000  0.00000 UNCH H31    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.120220   -3.938040   17.369600     1XA   0  0.00000  0.00000 UNCH H32    12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.009810   -2.659330   18.207001     1XA   0  0.00000  0.00000 UNCH H33    13
   3     4 1    15 1    16 1    17 1     0 0     0 0   -9.423020   -4.779290   14.401800     1XA   0 -0.08050 -0.08050 UNCH C2A    14
  60    14 1    18 1    19 1    20 1     0 0     0 0   -9.487160   -5.995710   12.952400     1XA   0  0.61160  0.61160 UNCH SI1A   15
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.414200   -4.316110   14.480100     1XA   0  0.00000  0.00000 UNCH H21A   16
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.280460   -5.364900   15.318400     1XA   0  0.00000  0.00000 UNCH H22A   17
  57    15 1     0 0     0 0     0 0     0 0     0 0   -7.687940   -6.992110   12.890800     1XA   0 -0.37010 -0.37010 UNCH CL1A   18
   3    15 1    21 1    22 1    23 1     0 0     0 0  -10.831100   -7.251560   13.225200     1XA   0 -0.08050 -0.08050 UNCH C1A    19
   3    15 1    24 1    25 1    26 1     0 0     0 0   -9.716370   -5.103630   11.339500     1XA   0 -0.08050 -0.08050 UNCH C3A    20
  41    19 1     0 0     0 0     0 0     0 0     0 0  -10.856900   -7.983700   12.412300     1XA   0  0.00000  0.00000 UNCH H11A   21
  41    19 1     0 0     0 0     0 0     0 0     0 0  -10.678500   -7.794210   14.163200     1XA   0  0.00000  0.00000 UNCH H12A   22
  41    19 1     0 0     0 0     0 0     0 0     0 0  -11.811800   -6.768440   13.273000     1XA   0  0.00000  0.00000 UNCH H13A   23
  41    20 1     0 0     0 0     0 0     0 0     0 0   -8.893710   -4.407410   11.150100     1XA   0  0.00000  0.00000 UNCH H31A   24
  41    20 1     0 0     0 0     0 0     0 0     0 0  -10.647800   -4.529280   11.340400     1XA   0  0.00000  0.00000 UNCH H32A   25
  41    20 1     0 0     0 0     0 0     0 0     0 0   -9.758240   -5.807990   10.503000     1XA   0  0.00000  0.00000 UNCH H33A   26
   31    [DAJXER,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     8 1    15 1     0 0     0 0     0 0   -9.251820   -4.191060   15.558700     1XA   0 -0.58510 -0.58510 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0  -10.123000   -3.148320   15.795300     1XA   0  0.69000  0.69000 UNCH C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.974500   -3.170380   16.682899     1XA   0 -0.57000 -0.57000 UNCH O1      3
  25     2 1     5 1    18 1     0 0     0 0     0 0  -10.018100   -2.050620   14.991900     1XA   0 -0.49000 -0.49000 UNCH N3      4
   2     4 1     6 2     7 1     0 0     0 0     0 0   -9.349490   -1.914080   13.798000     1XA   0  0.57700  0.57700 UNCH C4      5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -9.503180   -0.875527   13.146400     1XA   0 -0.57000 -0.57000 UNCH O2      6
   3     5 1     8 1     9 1    13 1     0 0     0 0   -8.411070   -3.080120   13.401900     1XA   0  0.05300  0.05300 UNCH C5      7
   3     1 1     7 1    14 1    19 1     0 0     0 0   -8.280610   -4.226790   14.436100     1XA   0  0.22500  0.22500 UNCH C6      8
   3     7 1    23 1    24 1    25 1     0 0     0 0   -7.026680   -2.551350   12.990500     1XA   0  0.00000  0.00000 UNCH C7      9
  25    11 1    14 1    17 1     0 0     0 0     0 0   -9.787600   -6.013540   13.439600     1XA   0 -0.66410 -0.66410 UNCH N11    10
   2    10 1    12 2    20 1     0 0     0 0     0 0  -10.763000   -5.250910   12.870200     1XA   0  0.44000  0.44000 UNCH C21    11
  25    11 2    13 1     0 0     0 0     0 0     0 0  -10.421000   -4.158610   12.262300     1XA   0 -0.73700 -0.73700 UNCH N31    12
   3     7 1    12 1    14 1    21 1     0 0     0 0   -8.948340   -4.096780   12.363200     1XA   0  0.28700  0.28700 UNCH C41    13
   3     8 1    10 1    13 1    22 1     0 0     0 0   -8.565870   -5.264920   13.316700     1XA   0  0.24500  0.24500 UNCH C51    14
   3     1 1    16 1    26 1    27 1     0 0     0 0   -9.378120   -5.401510   16.366899     1XA   0  0.30010  0.30010 UNCH C8     15
   3    15 1    17 1    28 1    29 1     0 0     0 0  -10.423000   -6.361270   15.802900     1XA   0  0.00000  0.00000 UNCH C9     16
   3    10 1    16 1    30 1    31 1     0 0     0 0   -9.992560   -6.993410   14.481700     1XA   0  0.36910  0.36910 UNCH C10    17
  43     4 1     0 0     0 0     0 0     0 0     0 0  -10.686800   -1.319980   15.184400     1XA   0  0.37000  0.37000 UNCH H3     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.267820   -4.329400   14.848900     1XA   0  0.00000  0.00000 UNCH H6     19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.801300   -5.599790   12.989200     1XA   0  0.06000  0.06000 UNCH H21    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.460400   -4.107230   11.383500     1XA   0  0.00000  0.00000 UNCH H41    21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.711430   -5.870440   13.001400     1XA   0  0.00000  0.00000 UNCH H51    22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.341830   -3.364910   12.725700     1XA   0  0.00000  0.00000 UNCH H71    23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.105760   -1.889330   12.121200     1XA   0  0.00000  0.00000 UNCH H72    24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.570790   -1.983470   13.809000     1XA   0  0.00000  0.00000 UNCH H73    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.396400   -5.884980   16.431700     1XA   0  0.00000  0.00000 UNCH H81    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.662280   -5.118340   17.387100     1XA   0  0.00000  0.00000 UNCH H82    27
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.382000   -5.844460   15.676500     1XA   0  0.00000  0.00000 UNCH H91    28
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.588100   -7.164740   16.530600     1XA   0  0.00000  0.00000 UNCH H92    29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.074080   -7.574860   14.626400     1XA   0  0.00000  0.00000 UNCH H101   30
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.761600   -7.705020   14.158600     1XA   0  0.00000  0.00000 UNCH H102   31
   34    [DAKBAS,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  51     8 1     0 0     0 0     0 0     0 0     0 0  -10.196000   -5.894080   17.948299     1XA   0 -0.95000 -0.95000 DAKB S1      1
  15    21 2     0 0     0 0     0 0     0 0     0 0   -6.162300   -5.555980   12.407500     1XA   0 -0.57000 -0.57000 DAKB O1      2
  18     7 1     0 0     0 0     0 0     0 0     0 0   -9.619580   -5.930860   10.894100     1XA   0 -0.52000 -0.52000 DAKB O2      3
  15     7 2     0 0     0 0     0 0     0 0     0 0  -11.422600   -4.731070   10.530000     1XA   0 -0.52000 -0.52000 DAKB O3      4
  25    23 1     9 1     8 1     0 0     0 0     0 0   -8.064000   -6.017610   16.363701     1XA   0 -0.60000 -0.60000 DAKB N1      5
  24    13 3     0 0     0 0     0 0     0 0     0 0  -12.581900   -5.290660   14.764900     1XA   0 -0.55710 -0.55710 DAKB N2      6
  31     3 1     4 2    20 1     0 0     0 0     0 0  -10.330400   -4.933570   11.078900     1XA   0  0.90700  0.90700 DAKB N3      7
   2     1 1     5 1    12 2     0 0     0 0     0 0   -9.437460   -5.823030   16.370001     1XA   0  0.05000  0.05000 DAKB C1      8
   2     5 1    14 1    10 2     0 0     0 0     0 0   -7.265450   -6.230360   15.262300     1XA   0 -0.03820 -0.03820 DAKB C2      9
   2     9 2    21 1    11 1     0 0     0 0     0 0   -7.797580   -6.044520   14.038700     1XA   0 -0.12380 -0.12380 DAKB C3     10
   3    10 1    24 1    15 1    12 1     0 0     0 0   -9.234620   -5.576230   13.866400     1XA   0  0.41990  0.41990 DAKB C4     11
   2     8 2    11 1    13 1     0 0     0 0     0 0  -10.046600   -5.613760   15.171800     1XA   0 -0.07320 -0.07320 DAKB C5     12
   1     6 3    12 1     0 0     0 0     0 0     0 0  -11.460800   -5.440550   15.035800     1XA   0  0.49210  0.49210 DAKB C6     13
   3     9 1    27 1    26 1    25 1     0 0     0 0   -5.858780   -6.679790   15.544300     1XA   0  0.13820  0.13820 DAKB C7     14
   2    11 1    20 1    16 2     0 0     0 0     0 0   -9.282360   -4.176810   13.231300     1XA   0 -0.14350 -0.14350 DAKB C8     15
   2    15 2    28 1    17 1     0 0     0 0     0 0   -8.786010   -3.083150   13.975600     1XA   0 -0.15000 -0.15000 DAKB C9     16
   2    16 1    29 1    18 2     0 0     0 0     0 0   -8.830470   -1.777090   13.479500     1XA   0 -0.15000 -0.15000 DAKB C10    17
   2    17 2    30 1    19 1     0 0     0 0     0 0   -9.372600   -1.521700   12.224200     1XA   0 -0.15000 -0.15000 DAKB C11    18
   2    18 1    31 1    20 2     0 0     0 0     0 0   -9.867010   -2.575330   11.459600     1XA   0 -0.15000 -0.15000 DAKB C12    19
   2     7 1    15 1    19 2     0 0     0 0     0 0   -9.816880   -3.889930   11.959400     1XA   0  0.13300  0.13300 DAKB C13    20
   2     2 2    10 1    22 1     0 0     0 0     0 0   -7.010000   -6.345340   12.820500     1XA   0  0.49460  0.49460 DAKB C14    21
   3    21 1    34 1    33 1    32 1     0 0     0 0   -7.256380   -7.670200   12.149300     1XA   0  0.06100  0.06100 DAKB C15    22
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.731590   -6.263420   17.293200     1XA   0  0.40000  0.40000 DAKB H1     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.724800   -6.311160   13.218900     1XA   0  0.00000  0.00000 DAKB H4     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.869920   -7.607680   16.126400     1XA   0  0.00000  0.00000 DAKB H17    25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.272260   -6.869020   14.641500     1XA   0  0.00000  0.00000 DAKB H27    26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.330960   -5.916520   16.126101     1XA   0  0.00000  0.00000 DAKB H37    27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.367450   -3.245530   14.971200     1XA   0  0.15000  0.15000 DAKB H9     28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.446150   -0.961018   14.087000     1XA   0  0.15000  0.15000 DAKB H10    29
  41    18 1     0 0     0 0     0 0     0 0     0 0   -9.411190   -0.504024   11.845300     1XA   0  0.15000  0.15000 DAKB H11    30
  41    19 1     0 0     0 0     0 0     0 0     0 0  -10.288400   -2.368210   10.478100     1XA   0  0.15000  0.15000 DAKB H12    31
  41    22 1     0 0     0 0     0 0     0 0     0 0   -7.330580   -7.521060   11.069100     1XA   0  0.00000  0.00000 DAKB H115   32
  41    22 1     0 0     0 0     0 0     0 0     0 0   -8.186770   -8.125190   12.499600     1XA   0  0.00000  0.00000 DAKB H215   33
  41    22 1     0 0     0 0     0 0     0 0     0 0   -6.426000   -8.344680   12.373900     1XA   0  0.00000  0.00000 DAKB H315   34
   20    [DAKCEX,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     9 2     2 1     0 0     0 0     0 0     0 0   -9.372170   -7.327580   15.438900     1XA   0 -0.33810 -0.33810 DAKC N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0  -10.300900   -7.484400   16.445101     1XA   0  0.00000  0.00000 DAKC N2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0  -10.847000   -6.321060   16.784800     1XA   0 -0.41800 -0.41800 DAKC N3      3
  25     3 1     9 1     5 1     0 0     0 0     0 0  -10.266300   -5.411550   15.992800     1XA   0  0.77160  0.77160 DAKC N4      4
  25     4 1     6 2     0 0     0 0     0 0     0 0  -10.566500   -4.092390   16.043100     1XA   0 -0.65200 -0.65200 DAKC N5      5
   2     5 2    14 1     7 1     0 0     0 0     0 0   -9.904230   -3.354290   15.199800     1XA   0  0.57480  0.57480 DAKC C6      6
   2     6 1    10 2     8 1     0 0     0 0     0 0   -8.877090   -3.870540   14.225300     1XA   0  0.08620  0.08620 DAKC C7      7
   2     7 1    13 2     9 1     0 0     0 0     0 0   -8.617870   -5.249980   14.230100     1XA   0  0.05300  0.05300 DAKC C8      8
   2     1 2     4 1     8 1     0 0     0 0     0 0   -9.364040   -6.041390   15.172200     1XA   0  0.13350  0.13350 DAKC C9      9
   2     7 2    20 1    11 1     0 0     0 0     0 0   -8.191590   -3.034980   13.338100     1XA   0 -0.15000 -0.15000 DAKC C10    10
   2    10 1    19 1    12 2     0 0     0 0     0 0   -7.251760   -3.583330   12.461700     1XA   0 -0.15000 -0.15000 DAKC C11    11
   2    11 2    18 1    13 1     0 0     0 0     0 0   -6.996550   -4.957080   12.469600     1XA   0 -0.15000 -0.15000 DAKC C12    12
   2     8 2    12 1    17 1     0 0     0 0     0 0   -7.678580   -5.794600   13.353600     1XA   0 -0.15000 -0.15000 DAKC C13    13
  25     6 1    15 2     0 0     0 0     0 0     0 0  -10.116800   -1.998670   15.150800     1XA   0 -0.52890 -0.52890 DAKC N14    14
 204    14 2    16 2     0 0     0 0     0 0     0 0  -10.964800   -1.572170   15.955300     1XA   0  0.68790  0.68790 DAKC N15    15
 201    15 2     0 0     0 0     0 0     0 0     0 0  -11.734500   -1.138000   16.676001     1XA   0 -0.37000 -0.37000 DAKC N16    16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.474490   -6.863910   13.354000     1XA   0  0.15000  0.15000 DAKC H1     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.262860   -5.376260   11.783700     1XA   0  0.15000  0.15000 DAKC H2     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.714920   -2.938140   11.768800     1XA   0  0.15000  0.15000 DAKC H3     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.375540   -1.963560   13.316100     1XA   0  0.15000  0.15000 DAKC H4     20
   36    [DAKDOI,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1    18 1    22 2     0 0     0 0     0 0    1.575530   -3.362640    7.883290     1XA   0  0.54380  0.54380 UNCH C1      1
   2     1 1     3 2     7 1     0 0     0 0     0 0    1.493500   -2.094270    7.114070     1XA   0  0.08620  0.08620 UNCH C2      2
   2     2 2     4 1    26 1     0 0     0 0     0 0    1.570680   -0.870204    7.789470     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 1     5 2    27 1     0 0     0 0     0 0    1.491380    0.326353    7.074570     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 2     6 1    17 1     0 0     0 0     0 0    1.330860    0.296089    5.690310     1XA   0  0.17700  0.17700 UNCH C5      5
   2     5 1     7 2    28 1     0 0     0 0     0 0    1.245980   -0.920196    5.010210     1XA   0 -0.15000 -0.15000 UNCH C6      6
   2     2 1     6 2     8 1     0 0     0 0     0 0    1.328210   -2.130020    5.718990     1XA   0 -0.14350 -0.14350 UNCH C7      7
   3     7 1     9 1    19 1    29 1     0 0     0 0    1.208430   -3.464580    5.002130     1XA   0  0.51260  0.51260 UNCH C8      8
   3     8 1    10 1    30 1    31 1     0 0     0 0   -0.263080   -3.864950    4.869880     1XA   0  0.06100  0.06100 UNCH C9      9
   2     9 1    23 2    24 1     0 0     0 0     0 0   -0.415232   -5.094260    4.030400     1XA   0  0.65900  0.65900 UNCH C10    10
   2    12 1    16 2    19 1     0 0     0 0     0 0    3.304260   -4.745500    5.408200     1XA   0  0.10000  0.10000 UNCH C11    11
   2    11 1    13 2    32 1     0 0     0 0     0 0    3.643230   -4.987730    4.065510     1XA   0 -0.15000 -0.15000 UNCH C12    12
   2    12 2    14 1    33 1     0 0     0 0     0 0    4.955060   -5.259190    3.648590     1XA   0 -0.15000 -0.15000 UNCH C13    13
   2    13 1    15 2    25 1     0 0     0 0     0 0    5.949840   -5.300170    4.628310     1XA   0  0.04000  0.04000 UNCH C14    14
   2    14 2    16 1    20 1     0 0     0 0     0 0    5.672980   -5.089920    5.979120     1XA   0  0.22720  0.22720 UNCH C15    15
   2    11 2    15 1    34 1     0 0     0 0     0 0    4.339630   -4.821470    6.361620     1XA   0 -0.15000 -0.15000 UNCH C16    16
  57     5 1     0 0     0 0     0 0     0 0     0 0    1.229430    1.770310    4.809740     1XA   0 -0.17700 -0.17700 UNCH CL1    17
  25     1 1    19 1    35 1     0 0     0 0     0 0    1.683060   -4.523640    7.146320     1XA   0 -0.41000 -0.41000 UNCH N1     18
  25     8 1    11 1    18 1     0 0     0 0     0 0    1.956030   -4.495360    5.766290     1XA   0 -0.48910 -0.48910 UNCH N2     19
  25    15 1    21 2     0 0     0 0     0 0     0 0    6.776000   -5.171370    6.822510     1XA   0 -0.22720 -0.22720 UNCH N3     20
  25    20 2    25 1     0 0     0 0     0 0     0 0    7.887810   -5.436620    6.158660     1XA   0 -0.22070 -0.22070 UNCH N4     21
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.538260   -3.370400    9.107900     1XA   0 -0.57000 -0.57000 UNCH O1     22
  15    10 2     0 0     0 0     0 0     0 0     0 0   -1.011330   -6.111340    4.341770     1XA   0 -0.57000 -0.57000 UNCH O2     23
  16    10 1    36 1     0 0     0 0     0 0     0 0    0.110001   -4.968100    2.796140     1XA   0 -0.65000 -0.65000 UNCH O3     24
  49    14 1    21 1     0 0     0 0     0 0     0 0    7.642060   -5.597270    4.514200     1XA   0  0.18070  0.18070 UNCH S1     25
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.694900   -0.847330    8.870770     1XA   0  0.15000  0.15000 UNCH H3     26
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.554960    1.274320    7.603130     1XA   0  0.15000  0.15000 UNCH H4     27
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.116120   -0.923226    3.930030     1XA   0  0.15000  0.15000 UNCH H6     28
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.635000   -3.335680    4.000840     1XA   0  0.00000  0.00000 UNCH H8     29
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.856796   -3.069140    4.403850     1XA   0  0.00000  0.00000 UNCH H91    30
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.716893   -4.063490    5.848600     1XA   0  0.00000  0.00000 UNCH H92    31
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.868740   -4.999670    3.300480     1XA   0  0.15000  0.15000 UNCH H12    32
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.182650   -5.442640    2.603260     1XA   0  0.15000  0.15000 UNCH H13    33
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.155510   -4.657030    7.418230     1XA   0  0.15000  0.15000 UNCH H16    34
  43    18 1     0 0     0 0     0 0     0 0     0 0    1.786470   -5.412970    7.626090     1XA   0  0.37000  0.37000 UNCH H10    35
  42    24 1     0 0     0 0     0 0     0 0     0 0   -0.123463   -5.818450    2.362290     1XA   0  0.50000  0.50000 UNCH H30    36
   17    [DANCUQ,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     3 1    10 1    11 1     0 0     0 0   -8.883970   -4.234820   14.354900     1XA   0  1.32000  1.32000 DAKF SI1     1
  49     1 1     4 1     0 0     0 0     0 0     0 0  -10.035200   -5.573820   13.197500     1XA   0 -0.56000 -0.56000 DAKF S1      2
  49     1 1     5 1     0 0     0 0     0 0     0 0  -10.044700   -2.895840   15.502900     1XA   0 -0.56000 -0.56000 DAKF S2      3
   3     2 1     6 1     7 1    12 1     0 0     0 0   -9.099410   -7.089180   13.619300     1XA   0  0.23000  0.23000 DAKF C1      4
   3     3 1     8 1     9 1    13 1     0 0     0 0   -9.105490   -1.380460   15.088800     1XA   0  0.23000  0.23000 DAKF C2      5
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.225860   -7.160270   12.960600     1XA   0  0.00000  0.00000 DAKF H11     6
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.734030   -7.957420   13.414800     1XA   0  0.00000  0.00000 DAKF H12     7
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.237390   -1.309360   15.754700     1XA   0  0.00000  0.00000 DAKF H21     8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.741790   -0.512237   15.288100     1XA   0  0.00000  0.00000 DAKF H22     9
  49     1 1    12 1     0 0     0 0     0 0     0 0   -7.732700   -5.573800   15.512400     1XA   0 -0.56000 -0.56000 DAKF S1B    10
  49     1 1    13 1     0 0     0 0     0 0     0 0   -7.723250   -2.895820   13.207000     1XA   0 -0.56000 -0.56000 DAKF S2B    11
   3     4 1    10 1    14 1    15 1     0 0     0 0   -8.668500   -7.089180   15.090600     1XA   0  0.23000  0.23000 DAKF C1B    12
   3     5 1    11 1    16 1    17 1     0 0     0 0   -8.662500   -1.380460   13.621100     1XA   0  0.23000  0.23000 DAKF C2B    13
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.542040   -7.160280   15.749300     1XA   0  0.00000  0.00000 DAKF H11B   14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.033860   -7.957400   15.295100     1XA   0  0.00000  0.00000 DAKF H12B   15
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.530600   -1.309370   12.955200     1XA   0  0.00000  0.00000 DAKF H21B   16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.026220   -0.512225   13.421800     1XA   0  0.00000  0.00000 DAKF H22B   17
   29    [DAPSUO03,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    12 1     6 1     3 2     2 2     0 0     0 0   -6.493720   -5.895870   13.597700     1XA   0  1.31800  1.31800 DAPS S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -6.396830   -6.076510   12.160100     1XA   0 -0.65000 -0.65000 DAPS O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -5.423070   -6.349820   14.467300     1XA   0 -0.65000 -0.65000 DAPS O2      3
  25    27 1    26 1     9 1     0 0     0 0     0 0  -11.504800   -8.660930   15.298100     1XA   0 -0.90000 -0.90000 DAPS N1      4
  25    29 1    28 1    15 1     0 0     0 0     0 0   -7.142200   -0.054714   14.650400     1XA   0 -0.90000 -0.90000 DAPS N2      5
   2     1 1    11 2     7 1     0 0     0 0     0 0   -7.994900   -6.689710   14.124800     1XA   0 -0.00900 -0.00900 DAPS C1      6
   2     6 1    18 1     8 2     0 0     0 0     0 0   -8.046910   -7.331750   15.362700     1XA   0 -0.15000 -0.15000 DAPS C2      7
   2     7 2    19 1     9 1     0 0     0 0     0 0   -9.229920   -7.961310   15.759100     1XA   0 -0.15000 -0.15000 DAPS C3      8
   2     4 1     8 1    10 2     0 0     0 0     0 0  -10.368000   -7.926700   14.946400     1XA   0  0.10000  0.10000 DAPS C4      9
   2     9 2    20 1    11 1     0 0     0 0     0 0  -10.273800   -7.341120   13.679600     1XA   0 -0.15000 -0.15000 DAPS C5     10
   2     6 2    10 1    21 1     0 0     0 0     0 0   -9.097950   -6.707500   13.269300     1XA   0 -0.15000 -0.15000 DAPS C6     11
   2     1 1    17 1    13 2     0 0     0 0     0 0   -6.723730   -4.161090   13.912700     1XA   0 -0.00900 -0.00900 DAPS C7     12
   2    12 2    22 1    14 1     0 0     0 0     0 0   -6.504780   -3.662780   15.198200     1XA   0 -0.15000 -0.15000 DAPS C8     13
   2    13 1    23 1    15 2     0 0     0 0     0 0   -6.674850   -2.297600   15.442700     1XA   0 -0.15000 -0.15000 DAPS C9     14
   2     5 1    14 2    16 1     0 0     0 0     0 0   -7.092590   -1.433810   14.424900     1XA   0  0.10000  0.10000 DAPS C10    15
   2    15 1    24 1    17 2     0 0     0 0     0 0   -7.236520   -1.939510   13.128600     1XA   0 -0.15000 -0.15000 DAPS C11    16
   2    12 1    16 2    25 1     0 0     0 0     0 0   -7.070200   -3.302470   12.868600     1XA   0 -0.15000 -0.15000 DAPS C12    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.176990   -7.366240   16.014500     1XA   0  0.15000  0.15000 DAPS H1     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.254450   -8.487560   16.710300     1XA   0  0.15000  0.15000 DAPS H2     19
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.118600   -7.380380   12.996200     1XA   0  0.15000  0.15000 DAPS H3     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.047960   -6.254590   12.281900     1XA   0  0.15000  0.15000 DAPS H4     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.183830   -4.317310   16.005199     1XA   0  0.15000  0.15000 DAPS H5     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.471080   -1.909920   16.437901     1XA   0  0.15000  0.15000 DAPS H6     23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.474660   -1.270500   12.305200     1XA   0  0.15000  0.15000 DAPS H7     24
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.193910   -3.673560   11.853800     1XA   0  0.15000  0.15000 DAPS H8     25
  43     4 1     0 0     0 0     0 0     0 0     0 0  -12.357700   -8.353780   14.841300     1XA   0  0.40000  0.40000 DAPS H9     26
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.625800   -8.789090   16.297800     1XA   0  0.40000  0.40000 DAPS H10    27
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.723070    0.454902   13.992100     1XA   0  0.40000  0.40000 DAPS H11    28
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.330570    0.204079   15.613700     1XA   0  0.40000  0.40000 DAPS H12    29
   30    [DARDEF,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     8 1    17 1    18 1     0 0     0 0   -8.109820   -4.658320   11.267200     1XA   0  0.23000  0.23000 UNCH C1      1
  49     1 1     3 1     0 0     0 0     0 0     0 0   -6.718820   -5.485470   12.094900     1XA   0 -0.37100 -0.37100 UNCH S2      2
   2     2 1     4 1     9 2     0 0     0 0     0 0   -7.198950   -4.902390   13.691800     1XA   0  0.64100  0.64100 UNCH C3      3
  25     3 1     5 1     8 1     0 0     0 0     0 0   -8.250250   -4.031910   13.583700     1XA   0 -0.78820 -0.78820 UNCH N4      4
   3     4 1     6 1    11 1    19 1     0 0     0 0   -8.445200   -2.971250   14.567500     1XA   0  0.78010  0.78010 UNCH C5      5
  49     5 1     7 1     0 0     0 0     0 0     0 0   -8.083680   -1.400320   13.652400     1XA   0 -0.46000 -0.46000 UNCH S6      6
   3     6 1     8 1    20 1    21 1     0 0     0 0   -7.901270   -2.226750   12.047600     1XA   0  0.23000  0.23000 UNCH C7      7
   3     1 1     4 1     7 1    22 1     0 0     0 0   -8.583230   -3.580990   12.235500     1XA   0  0.36910  0.36910 UNCH C8      8
  25     3 2    10 1     0 0     0 0     0 0     0 0   -6.631510   -5.226760   14.797100     1XA   0 -0.69600 -0.69600 UNCH N9      9
   3     9 1    23 1    24 1    25 1     0 0     0 0   -5.517060   -6.160630   14.795200     1XA   0  0.24600  0.24600 UNCH C10    10
   2     5 1    12 2    15 1     0 0     0 0     0 0   -9.829740   -2.889700   15.175300     1XA   0  0.04620  0.04620 UNCH C11    11
   2    11 2    13 1    16 1     0 0     0 0     0 0  -10.189900   -2.883200   16.514700     1XA   0 -0.33160 -0.33160 UNCH C12    12
  25    12 1    14 1    26 1     0 0     0 0     0 0  -11.559800   -2.809770   16.517000     1XA   0  0.03320  0.03320 UNCH N13    13
   2    13 1    15 2    27 1     0 0     0 0     0 0  -11.980500   -2.781970   15.219600     1XA   0  0.03650  0.03650 UNCH C14    14
  25    11 1    14 2     0 0     0 0     0 0     0 0  -10.970800   -2.831940   14.384400     1XA   0 -0.56530 -0.56530 UNCH N15    15
   3    12 1    28 1    29 1    30 1     0 0     0 0   -9.380970   -2.945450   17.752701     1XA   0  0.18000  0.18000 UNCH C16    16
  41     1 1     0 0     0 0     0 0     0 0     0 0   -8.895720   -5.406300   11.118800     1XA   0  0.00000  0.00000 UNCH H11    17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -7.818880   -4.259650   10.291300     1XA   0  0.00000  0.00000 UNCH H12    18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.707890   -3.027530   15.375700     1XA   0  0.00000  0.00000 UNCH H5     19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.832600   -2.324570   11.831500     1XA   0  0.00000  0.00000 UNCH H71    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.365720   -1.643600   11.247400     1XA   0  0.00000  0.00000 UNCH H72    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.668290   -3.458340   12.125100     1XA   0  0.00000  0.00000 UNCH H8     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.187170   -6.316530   15.827500     1XA   0  0.00000  0.00000 UNCH H101   23
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.658720   -5.767730   14.240600     1XA   0  0.00000  0.00000 UNCH H102   24
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.806620   -7.140070   14.400700     1XA   0  0.00000  0.00000 UNCH H103   25
  43    13 1     0 0     0 0     0 0     0 0     0 0  -12.158400   -2.786770   17.330999     1XA   0  0.27000  0.27000 UNCH H13    26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -13.026300   -2.727060   14.948800     1XA   0  0.15000  0.15000 UNCH H14    27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.788410   -3.865560   17.774900     1XA   0  0.00000  0.00000 UNCH H161   28
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.010900   -2.926930   18.647800     1XA   0  0.00000  0.00000 UNCH H162   29
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.695820   -2.093320   17.803301     1XA   0  0.00000  0.00000 UNCH H163   30
   39    [DARPOB10,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     8 2     2 1     0 0     0 0     0 0     0 0   -9.450400   -5.419670   14.654600     1XA   0 -0.59640 -0.59640 A1   P1      1
  60     1 1     7 1     6 1     5 1     0 0     0 0   -8.863780   -5.323400   16.819500     1XA   0  0.59050  0.59050 A1   SI1     2
  26    10 1     9 1     8 1     0 0     0 0     0 0   -8.647280   -2.793620   14.796100     1XA   0 -0.78820 -0.78820 A1   N1      3
  26    13 1    11 1     8 1     0 0     0 0     0 0   -9.332290   -3.561720   12.712400     1XA   0 -0.78820 -0.78820 A1   N2      4
   3     2 1    17 1    16 1    15 1     0 0     0 0   -9.087710   -7.071690   17.505699     1XA   0 -0.08050 -0.08050 A1   C1      5
   3     2 1    20 1    19 1    18 1     0 0     0 0   -7.068730   -4.853630   17.042601     1XA   0 -0.08050 -0.08050 A1   C2      6
   3     2 1    23 1    22 1    21 1     0 0     0 0   -9.970330   -4.183990   17.802200     1XA   0 -0.08050 -0.08050 A1   C3      7
   2     1 2     3 1     4 1     0 0     0 0     0 0   -9.135170   -3.849380   14.055000     1XA   0  0.34740  0.34740 A1   C4      8
   3     3 1    26 1    25 1    24 1     0 0     0 0   -9.585610   -1.724110   15.151900     1XA   0  0.36910  0.36910 A1   C5      9
   3     3 1    39 1    28 1    27 1     0 0     0 0   -7.339880   -2.254160   14.400900     1XA   0  0.36910  0.36910 A1   C6     10
   3     4 1    30 1    29 1    12 1     0 0     0 0  -10.671000   -3.132320   12.265600     1XA   0  0.36910  0.36910 A1   C7     11
   3    11 1    33 1    32 1    31 1     0 0     0 0  -11.527000   -4.253890   11.697500     1XA   0  0.00000  0.00000 A1   C8     12
   3     4 1    35 1    34 1    14 1     0 0     0 0   -8.488540   -4.250430   11.718200     1XA   0  0.36910  0.36910 A1   C9     13
   3    13 1    38 1    37 1    36 1     0 0     0 0   -8.153090   -3.345330   10.542700     1XA   0  0.00000  0.00000 A1   C10    14
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.128600   -7.394730   17.409401     1XA   0  0.00000  0.00000 A1   H11    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.816510   -7.098580   18.565399     1XA   0  0.00000  0.00000 A1   H12    16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.450780   -7.782050   16.970200     1XA   0  0.00000  0.00000 A1   H13    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.901150   -3.793570   16.837000     1XA   0  0.00000  0.00000 A1   H21    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.422570   -5.438210   16.380800     1XA   0  0.00000  0.00000 A1   H22    19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.751410   -5.041900   18.073099     1XA   0  0.00000  0.00000 A1   H23    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.737570   -3.133960   17.610901     1XA   0  0.00000  0.00000 A1   H31    21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.838510   -4.357410   18.875000     1XA   0  0.00000  0.00000 A1   H32    22
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.024700   -4.352230   17.563000     1XA   0  0.00000  0.00000 A1   H33    23
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.548900   -2.137150   15.469300     1XA   0  0.00000  0.00000 A1   H51    24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.188360   -1.135270   15.985500     1XA   0  0.00000  0.00000 A1   H52    25
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.757910   -1.051070   14.305100     1XA   0  0.00000  0.00000 A1   H53    26
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.624540   -3.065350   14.227200     1XA   0  0.00000  0.00000 A1   H61    27
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.932920   -1.623830   15.198700     1XA   0  0.00000  0.00000 A1   H63    28
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.563200   -2.339900   11.516700     1XA   0  0.00000  0.00000 A1   H71    29
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.214800   -2.676220   13.100700     1XA   0  0.00000  0.00000 A1   H72    30
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.100500   -4.662580   10.776700     1XA   0  0.00000  0.00000 A1   H81    31
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.524100   -3.872790   11.453300     1XA   0  0.00000  0.00000 A1   H82    32
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.648700   -5.074100   12.409800     1XA   0  0.00000  0.00000 A1   H83    33
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.539360   -4.543230   12.185100     1XA   0  0.00000  0.00000 A1   H91    34
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.962520   -5.173630   11.367900     1XA   0  0.00000  0.00000 A1   H92    35
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.040170   -3.114380    9.945220     1XA   0  0.00000  0.00000 A1   H101   36
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.429650   -3.836110    9.883830     1XA   0  0.00000  0.00000 A1   H102   37
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.718610   -2.400270   10.884500     1XA   0  0.00000  0.00000 A1   H103   38
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.416590   -1.652790   13.488600     1XA   0  0.00000  0.00000 A1   H1     39
   26    [DARXID,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     0 0     0 0     0 0     0 0     0 0  -12.264000   -3.038100   13.244400     1XA   0 -0.38000 -0.38000 UNCH S1      1
  25     3 1     4 1     9 1     0 0     0 0     0 0   -9.929470   -4.225390   14.253500     1XA   0 -0.15700 -0.15700 UNCH N1      2
  25     2 1     6 1     8 1     0 0     0 0     0 0   -9.221760   -5.441750   13.990000     1XA   0 -0.48910 -0.48910 UNCH N2      3
   2     1 2     2 1     5 1     0 0     0 0     0 0  -11.101800   -4.219090   13.464600     1XA   0  0.42560  0.42560 UNCH C1      4
   2     4 1     6 2    15 1     0 0     0 0     0 0  -11.124100   -5.517000   12.739200     1XA   0 -0.13560 -0.13560 UNCH C2      5
   2     3 1     5 2     7 1     0 0     0 0     0 0  -10.005400   -6.161970   13.089200     1XA   0 -0.03820 -0.03820 UNCH C3      6
   3     6 1    16 1    17 1    18 1     0 0     0 0   -9.604930   -7.512620   12.598600     1XA   0  0.13820  0.13820 UNCH C4      7
   3     3 1    19 1    20 1    21 1     0 0     0 0   -8.716090   -6.113220   15.196200     1XA   0  0.36910  0.36910 UNCH C5      8
   2     2 1    10 2    14 1     0 0     0 0     0 0   -9.206320   -3.087260   14.712100     1XA   0  0.11700  0.11700 UNCH C11     9
   2     9 2    11 1    22 1     0 0     0 0     0 0   -7.818470   -2.994000   14.519300     1XA   0 -0.15000 -0.15000 UNCH C21    10
   2    10 1    12 2    23 1     0 0     0 0     0 0   -7.098120   -1.888610   14.981300     1XA   0 -0.15000 -0.15000 UNCH C31    11
   2    11 2    13 1    24 1     0 0     0 0     0 0   -7.754730   -0.862338   15.653700     1XA   0 -0.15000 -0.15000 UNCH C41    12
   2    12 1    14 2    25 1     0 0     0 0     0 0   -9.128090   -0.944302   15.866300     1XA   0 -0.15000 -0.15000 UNCH C51    13
   2     9 1    13 2    26 1     0 0     0 0     0 0   -9.847000   -2.050680   15.401300     1XA   0 -0.15000 -0.15000 UNCH C61    14
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.897700   -5.833790   12.062200     1XA   0  0.15000  0.15000 UNCH H2     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.597580   -7.480020   12.171200     1XA   0  0.00000  0.00000 UNCH H14    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.613970   -8.241270   13.415200     1XA   0  0.00000  0.00000 UNCH H24    17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.285300   -7.875040   11.820700     1XA   0  0.00000  0.00000 UNCH H34    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.074180   -6.956710   14.920800     1XA   0  0.00000  0.00000 UNCH H15    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.112120   -5.441730   15.813600     1XA   0  0.00000  0.00000 UNCH H25    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.544120   -6.488900   15.808000     1XA   0  0.00000  0.00000 UNCH H35    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.286380   -3.770740   13.975800     1XA   0  0.15000  0.15000 UNCH H21    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.026910   -1.828900   14.808100     1XA   0  0.15000  0.15000 UNCH H31    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.198080   -0.000612   16.012400     1XA   0  0.15000  0.15000 UNCH H41    24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.644980   -0.150271   16.399401     1XA   0  0.15000  0.15000 UNCH H51    25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.909000   -2.099600   15.622700     1XA   0  0.15000  0.15000 UNCH H61    26
   24    [DARZEB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2    10 1     0 0     0 0     0 0     0 0   -6.584050   -4.934600   14.791900     1XA   0 -0.17900 -0.17900 UNCH N1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0   -6.486240   -4.472430   13.631000     1XA   0 -0.06200 -0.06200 UNCH N2      2
  26     2 1     4 1    11 1     0 0     0 0     0 0   -7.613360   -4.150650   12.917300     1XA   0 -0.53820 -0.53820 UNCH N3      3
   3     3 1     5 1    13 1    19 1     0 0     0 0   -8.854560   -4.849200   13.176200     1XA   0  0.72360  0.72360 UNCH C4      4
   2     4 1     6 2    10 1     0 0     0 0     0 0   -9.020660   -5.081190   14.636100     1XA   0 -0.14350 -0.14350 UNCH C41     5
   2     5 2     7 1    21 1     0 0     0 0     0 0  -10.263100   -5.303830   15.243300     1XA   0 -0.15000 -0.15000 UNCH C5      6
   2     6 1     8 2    22 1     0 0     0 0     0 0  -10.332800   -5.519560   16.618700     1XA   0 -0.15000 -0.15000 UNCH C6      7
   2     7 2     9 1    23 1     0 0     0 0     0 0   -9.166220   -5.522200   17.381800     1XA   0 -0.15000 -0.15000 UNCH C7      8
   2     8 1    10 2    24 1     0 0     0 0     0 0   -7.929270   -5.314970   16.766199     1XA   0 -0.15000 -0.15000 UNCH C8      9
   2     1 1     5 1     9 2     0 0     0 0     0 0   -7.847040   -5.092720   15.388000     1XA   0  0.17900  0.17900 UNCH C81    10
   3     3 1    12 1    14 1    15 1     0 0     0 0   -7.363640   -3.628050   11.576500     1XA   0  0.30010  0.30010 UNCH C31    11
   3    11 1    16 1    17 1    18 1     0 0     0 0   -8.274040   -2.466610   11.213200     1XA   0  0.00000  0.00000 UNCH C32    12
  16     4 1    20 1     0 0     0 0     0 0     0 0   -8.786080   -6.092850   12.509300     1XA   0 -0.68000 -0.68000 UNCH O4     13
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.325540   -3.276590   11.533500     1XA   0  0.00000  0.00000 UNCH H31    14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.464340   -4.445840   10.854900     1XA   0  0.00000  0.00000 UNCH H32    15
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.211380   -1.671140   11.963000     1XA   0  0.00000  0.00000 UNCH H33    16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.984980   -2.048950   10.243700     1XA   0  0.00000  0.00000 UNCH H34    17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.319550   -2.780450   11.141500     1XA   0  0.00000  0.00000 UNCH H35    18
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.693780   -4.265690   12.787000     1XA   0  0.00000  0.00000 UNCH H41    19
  42    13 1     0 0     0 0     0 0     0 0     0 0   -7.851520   -6.341400   12.622400     1XA   0  0.40000  0.40000 UNCH H42    20
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.171900   -5.313990   14.646500     1XA   0  0.15000  0.15000 UNCH H5     21
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.295000   -5.690980   17.095100     1XA   0  0.15000  0.15000 UNCH H6     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.216620   -5.693990   18.454000     1XA   0  0.15000  0.15000 UNCH H7     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.020130   -5.331310   17.362000     1XA   0  0.15000  0.15000 UNCH H8     24
   30    [DAVWEC,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     5 1     0 0     0 0     0 0     0 0     0 0   -5.973590   -5.395440   15.697500     1XA   0 -0.11000 -0.11000 DASR BR1     1
  58     6 1     0 0     0 0     0 0     0 0     0 0   -8.848780   -7.136410   15.501000     1XA   0 -0.11000 -0.11000 DASR BR2     2
   2     4 1     8 1    15 2     0 0     0 0     0 0   -8.652320   -2.658140   13.808600     1XA   0  0.44800  0.44800 DASR C1      3
   3     3 1     5 1     9 1    12 1     0 0     0 0   -7.360710   -3.235530   14.396500     1XA   0  0.43940  0.43940 DASR C2      4
   2     1 1     4 1     6 2     0 0     0 0     0 0   -7.553080   -4.656430   14.935600     1XA   0 -0.02820 -0.02820 DASR C3      5
   2     2 1     5 2     7 1     0 0     0 0     0 0   -8.724340   -5.344650   14.885600     1XA   0 -0.02820 -0.02820 DASR C4      6
   3     6 1     8 1    10 1    13 1     0 0     0 0  -10.048300   -4.742700   14.333500     1XA   0  0.37840  0.37840 DASR C5      7
   3     3 1     7 1    11 1    14 1     0 0     0 0   -9.970290   -3.186260   14.382100     1XA   0  0.30120  0.30120 DASR C6      8
   3     4 1    22 1    23 1    24 1     0 0     0 0   -6.826930   -2.244890   15.450100     1XA   0  0.00000  0.00000 DASR C7      9
   3     7 1    25 1    26 1    27 1     0 0     0 0  -11.316200   -5.248680   15.082700     1XA   0  0.00000  0.00000 DASR C8     10
   3     8 1    28 1    29 1    30 1     0 0     0 0  -10.117200   -2.655880   15.836500     1XA   0  0.00000  0.00000 DASR C9     11
  31     4 1    16 1    17 2     0 0     0 0     0 0   -6.381560   -3.301370   13.214400     1XA   0  0.79980  0.79980 DASR N1     12
  31     7 1    18 1    19 2     0 0     0 0     0 0  -10.098800   -5.246860   12.874200     1XA   0  0.79980  0.79980 DASR N2     13
  31     8 1    20 1    21 2     0 0     0 0     0 0  -11.101900   -2.514340   13.598500     1XA   0  0.79980  0.79980 DASR N3     14
  15     3 2     0 0     0 0     0 0     0 0     0 0   -8.616570   -1.724260   13.006500     1XA   0 -0.57000 -0.57000 DASR O1     15
  18    12 1     0 0     0 0     0 0     0 0     0 0   -6.524760   -4.233070   12.411500     1XA   0 -0.52000 -0.52000 DASR O2     16
  15    12 2     0 0     0 0     0 0     0 0     0 0   -5.488420   -2.445570   13.148400     1XA   0 -0.52000 -0.52000 DASR O3     17
  18    13 1     0 0     0 0     0 0     0 0     0 0  -10.789500   -6.239620   12.619600     1XA   0 -0.52000 -0.52000 DASR O4     18
  15    13 2     0 0     0 0     0 0     0 0     0 0   -9.390000   -4.645650   12.061000     1XA   0 -0.52000 -0.52000 DASR O5     19
  18    14 1     0 0     0 0     0 0     0 0     0 0  -11.327200   -1.321360   13.841700     1XA   0 -0.52000 -0.52000 DASR O6     20
  15    14 2     0 0     0 0     0 0     0 0     0 0  -11.785900   -3.207280   12.840800     1XA   0 -0.52000 -0.52000 DASR O7     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.400550   -2.297770   16.381001     1XA   0  0.00000  0.00000 DASR H1     22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.891940   -1.207990   15.097400     1XA   0  0.00000  0.00000 DASR H2     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.778270   -2.427610   15.711600     1XA   0  0.00000  0.00000 DASR H3     24
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.507800   -6.318730   14.946000     1XA   0  0.00000  0.00000 DASR H4     25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.227600   -4.744160   14.747100     1XA   0  0.00000  0.00000 DASR H5     26
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.232200   -5.082660   16.162901     1XA   0  0.00000  0.00000 DASR H6     27
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.504810   -3.220570   16.546499     1XA   0  0.00000  0.00000 DASR H7     28
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.153600   -2.712090   16.190901     1XA   0  0.00000  0.00000 DASR H8     29
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.806720   -1.606510   15.917000     1XA   0  0.00000  0.00000 DASR H9     30
   35    [DAVXED,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     6 1    15 2     0 0     0 0     0 0  -10.414200   -3.701560   13.928800     1XA   0  0.44800  0.44800 UNCH C1      1
   3     1 1     3 1     7 1    11 1     0 0     0 0   -9.430570   -4.037450   12.788200     1XA   0  0.43940  0.43940 UNCH C2      2
   2     2 1     4 2     8 1     0 0     0 0     0 0   -8.045800   -4.507590   13.259100     1XA   0 -0.27640 -0.27640 UNCH C3      3
   2     3 2     5 1    12 1     0 0     0 0     0 0   -7.760400   -4.609010   14.580400     1XA   0  0.06620  0.06620 UNCH C4      4
   3     4 1     6 1     9 1    13 1     0 0     0 0   -8.666390   -4.349730   15.771600     1XA   0  0.37840  0.37840 UNCH C5      5
   3     1 1     5 1    10 1    14 1     0 0     0 0  -10.164600   -4.229780   15.353700     1XA   0  0.30120  0.30120 UNCH C6      6
   3     2 1    33 1    34 1    35 1     0 0     0 0  -10.084600   -5.026530   11.802800     1XA   0  0.00000  0.00000 UNCH C7      7
   3     3 1    30 1    31 1    32 1     0 0     0 0   -7.054470   -4.809380   12.145900     1XA   0  0.13820  0.13820 UNCH C8      8
   3     5 1    24 1    25 1    26 1     0 0     0 0   -8.453010   -5.362660   16.940001     1XA   0  0.00000  0.00000 UNCH C9      9
   3     6 1    27 1    28 1    29 1     0 0     0 0  -11.043100   -3.427110   16.353001     1XA   0  0.00000  0.00000 UNCH C10    10
  31     2 1    16 1    17 2     0 0     0 0     0 0   -9.250600   -2.680170   12.062900     1XA   0  0.79980  0.79980 UNCH N1     11
  31     4 1    18 1    19 2     0 0     0 0     0 0   -6.437160   -5.074030   14.948400     1XA   0  0.83560  0.83560 UNCH N2     12
  31     5 1    20 1    21 2     0 0     0 0     0 0   -8.262170   -2.958330   16.295000     1XA   0  0.79980  0.79980 UNCH N3     13
  31     6 1    22 1    23 2     0 0     0 0     0 0  -10.726000   -5.648540   15.294300     1XA   0  0.79980  0.79980 UNCH N4     14
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.464400   -3.096570   13.682200     1XA   0 -0.57000 -0.57000 UNCH O1     15
  18    11 1     0 0     0 0     0 0     0 0     0 0   -8.630080   -1.800420   12.671800     1XA   0 -0.52000 -0.52000 UNCH O2     16
  15    11 2     0 0     0 0     0 0     0 0     0 0   -9.693930   -2.560820   10.913200     1XA   0 -0.52000 -0.52000 UNCH O3     17
  18    12 1     0 0     0 0     0 0     0 0     0 0   -5.718730   -4.271790   15.546000     1XA   0 -0.52000 -0.52000 UNCH O4     18
  15    12 2     0 0     0 0     0 0     0 0     0 0   -6.167150   -6.247820   14.680300     1XA   0 -0.52000 -0.52000 UNCH O5     19
  18    13 1     0 0     0 0     0 0     0 0     0 0   -8.242620   -2.044770   15.466300     1XA   0 -0.52000 -0.52000 UNCH O6     20
  15    13 2     0 0     0 0     0 0     0 0     0 0   -8.076730   -2.818990   17.508101     1XA   0 -0.52000 -0.52000 UNCH O7     21
  18    14 1     0 0     0 0     0 0     0 0     0 0  -10.153100   -6.434340   14.532200     1XA   0 -0.52000 -0.52000 UNCH O8     22
  15    14 2     0 0     0 0     0 0     0 0     0 0  -11.662800   -5.954800   16.036200     1XA   0 -0.52000 -0.52000 UNCH O9     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.539160   -6.401320   16.602100     1XA   0  0.00000  0.00000 UNCH H1     24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.183110   -5.216530   17.743999     1XA   0  0.00000  0.00000 UNCH H2     25
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.462790   -5.271320   17.403200     1XA   0  0.00000  0.00000 UNCH H3     26
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.806600   -2.357540   16.329201     1XA   0  0.00000  0.00000 UNCH H4     27
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.923200   -3.777770   17.383699     1XA   0  0.00000  0.00000 UNCH H5     28
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.111800   -3.496430   16.111601     1XA   0  0.00000  0.00000 UNCH H6     29
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.104330   -4.055910   11.353900     1XA   0  0.00000  0.00000 UNCH H7     30
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.275910   -5.785830   11.703300     1XA   0  0.00000  0.00000 UNCH H8     31
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.013320   -4.816120   12.479600     1XA   0  0.00000  0.00000 UNCH H9     32
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.110200   -6.046570   12.193200     1XA   0  0.00000  0.00000 UNCH H10    33
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.546230   -5.079170   10.848500     1XA   0  0.00000  0.00000 UNCH H11    34
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.120900   -4.747230   11.577100     1XA   0  0.00000  0.00000 UNCH H12    35
   21    [DAWXII,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     5 1     4 1     2 2     0 0     0 0     0 0   -8.053690   -4.575410   14.117100     1XA   0 -0.04000 -0.04000 DAWX C1      1
   2     1 2     7 1     3 1     0 0     0 0     0 0   -9.197230   -4.490140   14.838000     1XA   0 -0.20500 -0.20500 DAWX C2      2
   3     2 1    12 1    11 1     4 1     0 0     0 0   -9.396620   -5.971390   14.990600     1XA   0  0.73400  0.73400 DAWX C3      3
   3     1 1     3 1    14 1    13 1     0 0     0 0   -8.117040   -6.138830   14.111600     1XA   0  0.73400  0.73400 DAWX C4      4
  25     1 1    15 1     6 1     0 0     0 0     0 0   -7.181710   -3.750210   13.578300     1XA   0 -0.86710 -0.86710 DAWX N5      5
   3     5 1    18 1    17 1    16 1     0 0     0 0   -6.128580   -4.171470   12.675400     1XA   0  0.36910  0.36910 DAWX C6      6
  31     2 1    10 1     8 2     0 0     0 0     0 0   -9.898270   -3.354280   15.289600     1XA   0  0.90700  0.90700 DAWX N7      7
  25     7 2     9 1     0 0     0 0     0 0     0 0  -10.913300   -3.551870   16.021299     1XA   0 -0.45300 -0.45300 DAWX N8      8
   3     8 1    21 1    20 1    19 1     0 0     0 0  -11.557300   -2.299220   16.421600     1XA   0  0.24600  0.24600 DAWX C9      9
  18     7 1     0 0     0 0     0 0     0 0     0 0   -9.440200   -2.229740   14.902100     1XA   0 -0.63300 -0.63300 DAWX O10    10
  56     3 1     0 0     0 0     0 0     0 0     0 0  -10.531900   -6.505540   14.466600     1XA   0 -0.29800 -0.29800 DAWX F11    11
  56     3 1     0 0     0 0     0 0     0 0     0 0   -9.309400   -6.487260   16.245600     1XA   0 -0.29800 -0.29800 DAWX F12    12
  56     4 1     0 0     0 0     0 0     0 0     0 0   -8.302360   -6.741760   12.906400     1XA   0 -0.29800 -0.29800 DAWX F13    13
  56     4 1     0 0     0 0     0 0     0 0     0 0   -7.083330   -6.803070   14.694100     1XA   0 -0.29800 -0.29800 DAWX F14    14
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.356700   -2.740400   13.584900     1XA   0  0.40000  0.40000 DAWX H5     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.549780   -4.502070   11.720700     1XA   0  0.00000  0.00000 DAWX H61    16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.539660   -4.986680   13.108200     1XA   0  0.00000  0.00000 DAWX H62    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.452510   -3.333480   12.480200     1XA   0  0.00000  0.00000 DAWX H63    18
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.882900   -1.669570   17.012300     1XA   0  0.00000  0.00000 DAWX H91    19
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.421400   -2.533990   17.051001     1XA   0  0.00000  0.00000 DAWX H92    20
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.925500   -1.739950   15.554500     1XA   0  0.00000  0.00000 DAWX H93    21
   17    [DAWYUV,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     5 1     0 0     0 0     0 0     0 0     0 0   -8.270630   -1.259460   14.647400     1XA   0 -0.14000 -0.14000 DAWX CL1     1
  16     3 1    10 1     0 0     0 0     0 0     0 0   -8.059590   -5.721000   15.439100     1XA   0 -0.23250 -0.23250 DAWX O1      2
   2     2 1     4 1    12 2     0 0     0 0     0 0   -7.313300   -4.853220   16.217899     1XA   0  0.70560  0.70560 DAWX C2      3
   2     3 1     5 2    13 1     0 0     0 0     0 0   -7.421100   -3.422730   15.916500     1XA   0 -0.13560 -0.13560 DAWX C3      4
   2     1 1     4 2    11 1     0 0     0 0     0 0   -8.201200   -2.960370   14.936200     1XA   0  0.11160  0.11160 DAWX C4      5
   2     7 2    11 1    14 1     0 0     0 0     0 0   -9.832410   -3.498500   13.069100     1XA   0 -0.15000 -0.15000 DAWX C5      6
   2     6 2     8 1    15 1     0 0     0 0     0 0  -10.547400   -4.455430   12.338200     1XA   0 -0.15000 -0.15000 DAWX C6      7
   2     7 1     9 2    16 1     0 0     0 0     0 0  -10.427800   -5.810490   12.644500     1XA   0 -0.15000 -0.15000 DAWX C7      8
   2     8 2    10 1    17 1     0 0     0 0     0 0   -9.592930   -6.212760   13.682300     1XA   0 -0.15000 -0.15000 DAWX C8      9
   2     2 1     9 1    11 2     0 0     0 0     0 0   -8.886970   -5.247920   14.401500     1XA   0  0.08250  0.08250 DAWX C9     10
   2     5 1     6 1    10 2     0 0     0 0     0 0   -8.986780   -3.884390   14.117700     1XA   0  0.02840  0.02840 DAWX C10    11
  15     3 2     0 0     0 0     0 0     0 0     0 0   -6.588330   -5.246020   17.124399     1XA   0 -0.57000 -0.57000 DAWX O11    12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.825910   -2.768880   16.542200     1XA   0  0.15000  0.15000 DAWX H3     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.953900   -2.452300   12.798100     1XA   0  0.15000  0.15000 DAWX H5     14
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.199800   -4.139180   11.527000     1XA   0  0.15000  0.15000 DAWX H6     15
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.984800   -6.549990   12.074400     1XA   0  0.15000  0.15000 DAWX H7     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.492020   -7.265820   13.929700     1XA   0  0.15000  0.15000 DAWX H8     17
   27    [DAYWEF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     4 1     5 1     6 2     0 0     0 0   -7.154810   -4.062290   14.312100     1XA   0  1.51360  1.51360 UNCH P1      1
  53     3 1    10 1    11 1    12 2     0 0     0 0   -9.826140   -4.185460   15.129800     1XA   0  1.51360  1.51360 UNCH P2      2
  16     1 1     2 1     0 0     0 0     0 0     0 0   -8.701610   -4.281530   14.007400     1XA   0 -0.54240 -0.54240 UNCH O2      3
  16     1 1     9 1     0 0     0 0     0 0     0 0   -6.725670   -5.246590   15.307800     1XA   0 -0.55120 -0.55120 UNCH O11     4
  16     1 1     7 1     0 0     0 0     0 0     0 0   -6.450390   -4.495940   12.925800     1XA   0 -0.55120 -0.55120 UNCH O13     5
  15     1 2     0 0     0 0     0 0     0 0     0 0   -6.794950   -2.680980   14.753600     1XA   0 -0.70000 -0.70000 UNCH O14     6
   3     5 1     8 1    16 1    17 1     0 0     0 0   -6.609100   -5.836490   12.498500     1XA   0  0.28000  0.28000 UNCH C14     7
   3     7 1     9 1    18 1    19 1     0 0     0 0   -6.118160   -6.798290   13.568700     1XA   0  0.00000  0.00000 UNCH C15     8
   3     4 1     8 1    20 1    21 1     0 0     0 0   -6.880940   -6.581790   14.865500     1XA   0  0.28000  0.28000 UNCH C16     9
  16     2 1    15 1     0 0     0 0     0 0     0 0  -11.193900   -4.247100   14.274400     1XA   0 -0.55120 -0.55120 UNCH O21    10
  16     2 1    13 1     0 0     0 0     0 0     0 0   -9.806870   -2.666340   15.649500     1XA   0 -0.55120 -0.55120 UNCH O23    11
  15     2 2     0 0     0 0     0 0     0 0     0 0   -9.741680   -5.235010   16.189899     1XA   0 -0.70000 -0.70000 UNCH O24    12
   3    11 1    14 1    22 1    23 1     0 0     0 0  -10.059500   -1.635710   14.713300     1XA   0  0.28000  0.28000 UNCH C24    13
   3    13 1    15 1    24 1    25 1     0 0     0 0  -11.405000   -1.854330   14.040700     1XA   0  0.00000  0.00000 UNCH C25    14
   3    10 1    14 1    26 1    27 1     0 0     0 0  -11.436400   -3.206130   13.345700     1XA   0  0.28000  0.28000 UNCH C26    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -7.660880   -6.017140   12.252300     1XA   0  0.00000  0.00000 UNCH H141   16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -6.026620   -5.969200   11.581600     1XA   0  0.00000  0.00000 UNCH H142   17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.226610   -7.833540   13.230400     1XA   0  0.00000  0.00000 UNCH H151   18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.054430   -6.604150   13.751900     1XA   0  0.00000  0.00000 UNCH H152   19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.491630   -7.244090   15.644800     1XA   0  0.00000  0.00000 UNCH H161   20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.944980   -6.805750   14.739400     1XA   0  0.00000  0.00000 UNCH H162   21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.059200   -0.682507   15.250700     1XA   0  0.00000  0.00000 UNCH H241   22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.250900   -1.602490   13.976200     1XA   0  0.00000  0.00000 UNCH H242   23
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.608600   -1.052050   13.324600     1XA   0  0.00000  0.00000 UNCH H251   24
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.187100   -1.838170   14.809400     1XA   0  0.00000  0.00000 UNCH H252   25
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.695700   -3.257750   12.540700     1XA   0  0.00000  0.00000 UNCH H261   26
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.421900   -3.374350   12.900600     1XA   0  0.00000  0.00000 UNCH H262   27
   27    [DAZVEF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     3 1    13 1     0 0     0 0     0 0   -8.008590   -4.683810   13.744100     1XA   0  0.57000  0.57000 UNCH C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.132800   -5.236500   13.090300     1XA   0 -0.57000 -0.57000 UNCH O1      2
   3     1 1     4 1     5 1     6 1     0 0     0 0   -9.441060   -4.660910   13.299100     1XA   0  0.00000  0.00000 UNCH C2      3
   3     3 1     5 1    16 1    17 1     0 0     0 0   -9.710300   -4.652580   11.794900     1XA   0 -0.20000 -0.20000 UNCH C3      4
   3     3 1     4 1    18 1    19 1     0 0     0 0   -9.981670   -5.897720   12.583300     1XA   0 -0.20000 -0.20000 UNCH C4      5
   2     3 1     7 2     8 1     0 0     0 0     0 0  -10.400200   -3.937440   14.193800     1XA   0  0.57000  0.57000 UNCH C5      6
  15     6 2     0 0     0 0     0 0     0 0     0 0  -11.333400   -3.278820   13.753600     1XA   0 -0.57000 -0.57000 UNCH O2      7
   3     6 1     9 1    10 1    11 1     0 0     0 0  -10.167000   -4.108790   15.663600     1XA   0  0.00000  0.00000 UNCH C6      8
   3     8 1    10 1    20 1    21 1     0 0     0 0  -11.195000   -3.523380   16.630899     1XA   0 -0.20000 -0.20000 UNCH C7      9
   3     8 1     9 1    22 1    23 1     0 0     0 0  -11.155800   -5.004700   16.407900     1XA   0 -0.20000 -0.20000 UNCH C8     10
   2     8 1    12 2    13 1     0 0     0 0     0 0   -8.734550   -4.131640   16.108801     1XA   0  0.57000  0.57000 UNCH C9     11
  15    11 2     0 0     0 0     0 0     0 0     0 0   -8.420830   -4.256800   17.285999     1XA   0 -0.57000 -0.57000 UNCH O3     12
   3     1 1    11 1    14 1    15 1     0 0     0 0   -7.710960   -3.974090   15.028000     1XA   0  0.00000  0.00000 UNCH C10    13
   3    13 1    15 1    24 1    25 1     0 0     0 0   -6.249730   -3.785280   15.432500     1XA   0 -0.20000 -0.20000 UNCH C11    14
   3    13 1    14 1    26 1    27 1     0 0     0 0   -7.025670   -2.612420   14.920400     1XA   0 -0.20000 -0.20000 UNCH C12    15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.863580   -4.658260   11.115800     1XA   0  0.10000  0.10000 UNCH H1     16
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.560800   -4.092530   11.419900     1XA   0  0.10000  0.10000 UNCH H2     17
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.018800   -6.177540   12.735300     1XA   0  0.10000  0.10000 UNCH H3     18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.317610   -6.742760   12.431800     1XA   0  0.10000  0.10000 UNCH H4     19
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.036400   -2.970230   16.226500     1XA   0  0.10000  0.10000 UNCH H5     20
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.850800   -3.146840   17.588900     1XA   0  0.10000  0.10000 UNCH H6     21
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.976400   -5.449200   15.854600     1XA   0  0.10000  0.10000 UNCH H7     22
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.787100   -5.625100   17.218500     1XA   0  0.10000  0.10000 UNCH H8     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.995670   -3.808720   16.487400     1XA   0  0.10000  0.10000 UNCH H9     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.476460   -4.203630   14.796100     1XA   0  0.10000  0.10000 UNCH H10    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.768320   -2.234000   13.936500     1XA   0  0.10000  0.10000 UNCH H11    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.289200   -1.837820   15.633200     1XA   0  0.10000  0.10000 UNCH H12    27
   11    [DEBMOM01,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     5 2     0 0     0 0     0 0     0 0     0 0   14.478900    1.257540    0.336310     1XA   0 -0.57000 -0.57000 DEBM O1      1
  16     5 1     9 1     0 0     0 0     0 0     0 0   14.571400    3.451980    0.789062     1XA   0 -0.65000 -0.65000 DEBM O2      2
  18     8 1     0 0     0 0     0 0     0 0     0 0   15.370600    4.747460    2.628190     1XA   0 -0.90000 -0.90000 DEBM O3      3
  15     8 2     0 0     0 0     0 0     0 0     0 0   16.355801    4.507390    4.679810     1XA   0 -0.90000 -0.90000 DEBM O4      4
   2     1 2     2 1     6 1     0 0     0 0     0 0   14.789200    2.168720    1.098180     1XA   0  0.70560  0.70560 DEBM C1      5
   2     5 1     7 2    10 1     0 0     0 0     0 0   15.422200    1.850280    2.397090     1XA   0 -0.13560 -0.13560 DEBM C2      6
   2     6 2     8 1    11 1     0 0     0 0     0 0   15.865600    2.595260    3.420550     1XA   0 -0.40000 -0.40000 DEBM C3      7
   2     3 1     4 2     7 1     0 0     0 0     0 0   15.864600    4.102500    3.595380     1XA   0  1.05000  1.05000 DEBM C4      8
  42     2 1     0 0     0 0     0 0     0 0     0 0   14.874500    4.088720    1.503680     1XA   0  0.50000  0.50000 DEBM H1      9
  41     6 1     0 0     0 0     0 0     0 0     0 0   15.532500    0.772824    2.503420     1XA   0  0.15000  0.15000 DEBM H2     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   16.299299    2.076290    4.275210     1XA   0  0.15000  0.15000 DEBM H3     11
   21    [DECJAW,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     9 1     0 0     0 0     0 0     0 0    0.352000    3.206600    5.145840     1XA   0 -0.01910 -0.01910 UNCH O1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -0.862677    3.825310    5.449110     1XA   0 -0.40970 -0.40970 UNCH N2      2
   2     2 2     4 1    13 1     0 0     0 0     0 0   -1.063420    4.696340    4.462790     1XA   0  0.35080  0.35080 UNCH C3      3
   2     3 1     5 1     9 2     0 0     0 0     0 0   -0.024124    4.717700    3.531300     1XA   0 -0.18100 -0.18100 UNCH C31     4
   3     4 1     6 1    14 1    15 1     0 0     0 0    0.296956    5.513760    2.328680     1XA   0  0.18100  0.18100 UNCH C4      5
   3     5 1     7 1    16 1    17 1     0 0     0 0    1.830290    5.609010    2.163510     1XA   0  0.50300  0.50300 UNCH C5      6
  32     6 1     8 1    18 1    19 1     0 0     0 0    2.485030    4.277170    2.232600     1XA   0 -0.90600 -0.90600 UNCH N6      7
   3     7 1     9 1    10 1    20 1     0 0     0 0    2.138990    3.339820    3.446840     1XA   0  0.57700  0.57700 UNCH C7      8
   2     1 1     4 2     8 1     0 0     0 0     0 0    0.826894    3.743470    3.997760     1XA   0 -0.04000 -0.04000 UNCH C71     9
   2     8 1    11 2    12 1     0 0     0 0     0 0    2.063660    1.883370    2.883190     1XA   0  0.90600  0.90600 UNCH C8     10
  15    10 2     0 0     0 0     0 0     0 0     0 0    1.959510    1.933230    1.606760     1XA   0 -0.90000 -0.90000 UNCH O81    11
  18    10 1     0 0     0 0     0 0     0 0     0 0    2.218830    0.931496    3.676040     1XA   0 -0.90000 -0.90000 UNCH O82    12
  16     3 1    21 1     0 0     0 0     0 0     0 0   -2.178960    5.430370    4.511820     1XA   0 -0.51200 -0.51200 UNCH O3     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.140874    5.033600    1.445630     1XA   0  0.00000  0.00000 UNCH H41    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.125321    6.521460    2.403920     1XA   0  0.00000  0.00000 UNCH H45    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.278590    6.216100    2.957890     1XA   0  0.00000  0.00000 UNCH H51    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.092190    6.044860    1.194790     1XA   0  0.00000  0.00000 UNCH H55    17
  44     7 1     0 0     0 0     0 0     0 0     0 0    2.165420    3.635000    1.458580     1XA   0  0.45000  0.45000 UNCH H61    18
  44     7 1     0 0     0 0     0 0     0 0     0 0    3.501680    4.277880    2.115740     1XA   0  0.45000  0.45000 UNCH H65    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.953330    3.468410    4.164880     1XA   0  0.00000  0.00000 UNCH H71    20
  42    13 1     0 0     0 0     0 0     0 0     0 0   -2.289380    5.933410    3.692570     1XA   0  0.45000  0.45000 UNCH H3     21
   30    [DECKUR,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1    10 1    15 1     0 0     0 0     0 0   -8.905990   -3.063680   14.860800     1XA   0 -0.83820 -0.83820 UNCH N1      1
   2     1 1     3 2    16 1     0 0     0 0     0 0   -9.156660   -3.394750   13.543400     1XA   0 -0.05000 -0.05000 UNCH C2      2
   2     2 2     4 1    11 1     0 0     0 0     0 0   -8.980560   -4.614440   13.020500     1XA   0  0.02880  0.02880 UNCH C3      3
   2     3 1     5 1    14 2     0 0     0 0     0 0   -8.442380   -5.661540   13.928900     1XA   0  0.61560  0.61560 UNCH C4      4
  25     4 1     6 1    10 1     0 0     0 0     0 0   -8.128430   -5.289060   15.232000     1XA   0 -0.66020 -0.66020 UNCH N5      5
   3     5 1     7 1    17 1    18 1     0 0     0 0   -7.783590   -6.340420   16.179199     1XA   0  0.30010  0.30010 UNCH C6      6
   3     6 1     8 1    19 1    20 1     0 0     0 0   -9.041130   -6.811120   16.912901     1XA   0  0.00000  0.00000 UNCH C7      7
   3     7 1     9 1    21 1    22 1     0 0     0 0   -9.782370   -5.632510   17.554100     1XA   0  0.00000  0.00000 UNCH C8      8
   3     8 1    10 1    23 1    24 1     0 0     0 0  -10.022400   -4.495560   16.552099     1XA   0  0.00000  0.00000 UNCH C9      9
   3     1 1     5 1     9 1    25 1     0 0     0 0   -8.709270   -4.110330   15.853700     1XA   0  0.66920  0.66920 UNCH C9_    10
   2     3 1    12 2    13 1     0 0     0 0     0 0   -9.309170   -4.822160   11.584100     1XA   0  0.61560  0.61560 UNCH C11    11
  15    11 2     0 0     0 0     0 0     0 0     0 0   -9.760230   -3.937090   10.863000     1XA   0 -0.57000 -0.57000 UNCH O12    12
  25    11 1    26 1    27 1     0 0     0 0     0 0   -9.089030   -6.067800   11.086500     1XA   0 -0.80000 -0.80000 UNCH N13    13
  15     4 2     0 0     0 0     0 0     0 0     0 0   -8.268180   -6.809210   13.511300     1XA   0 -0.57000 -0.57000 UNCH O17    14
   3     1 1    28 1    29 1    30 1     0 0     0 0   -9.166020   -1.720150   15.368300     1XA   0  0.36910  0.36910 UNCH C18    15
  41     2 1     0 0     0 0     0 0     0 0     0 0   -9.513310   -2.567550   12.931700     1XA   0  0.15000  0.15000 UNCH H2     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.305910   -7.183790   15.669800     1XA   0  0.00000  0.00000 UNCH H61    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.054920   -5.931610   16.889099     1XA   0  0.00000  0.00000 UNCH H62    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.713510   -7.310720   16.204399     1XA   0  0.00000  0.00000 UNCH H71    19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.774110   -7.545960   17.680099     1XA   0  0.00000  0.00000 UNCH H72    20
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.738900   -5.973940   17.965099     1XA   0  0.00000  0.00000 UNCH H81    21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.190260   -5.250640   18.395100     1XA   0  0.00000  0.00000 UNCH H82    22
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.767400   -4.820080   15.814000     1XA   0  0.00000  0.00000 UNCH H91    23
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.450600   -3.633170   17.075600     1XA   0  0.00000  0.00000 UNCH H92    24
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.984930   -3.758300   16.600100     1XA   0  0.00000  0.00000 UNCH H92_   25
  43    13 1     0 0     0 0     0 0     0 0     0 0   -9.294990   -6.253730   10.116200     1XA   0  0.37000  0.37000 UNCH H131   26
  43    13 1     0 0     0 0     0 0     0 0     0 0   -8.716620   -6.813200   11.672400     1XA   0  0.37000  0.37000 UNCH H132   27
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.650820   -1.546510   16.319000     1XA   0  0.00000  0.00000 UNCH H181   28
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.239800   -1.572480   15.523300     1XA   0  0.00000  0.00000 UNCH H182   29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.810110   -0.963145   14.660900     1XA   0  0.00000  0.00000 UNCH H183   30
   26    [DECRIM,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     4 1     5 1     0 0     0 0     0 0     0 0   -8.062740   -3.705420   14.627400     1XA   0 -0.33300 -0.33300 DECR O1      1
  31     4 2    10 1    11 1     0 0     0 0     0 0  -10.043300   -4.217680   13.791900     1XA   0 -0.74700 -0.74700 DECR N1      2
  25     4 1    12 1    13 1     0 0     0 0     0 0   -9.726520   -2.215300   15.140100     1XA   0 -0.81100 -0.81100 DECR N3      3
   2     1 1     2 2     3 1     0 0     0 0     0 0   -9.352470   -3.339290   14.531800     1XA   0  0.92500  0.92500 DECR C1      4
   2     1 1     6 2    10 1     0 0     0 0     0 0   -7.908680   -4.822810   13.860500     1XA   0  0.14000  0.14000 DECR C2      5
   2     5 2     7 1    14 1     0 0     0 0     0 0   -6.738110   -5.533280   13.637200     1XA   0 -0.15000 -0.15000 DECR C3      6
   2     6 1     8 2    15 1     0 0     0 0     0 0   -6.864470   -6.651230   12.803900     1XA   0 -0.15000 -0.15000 DECR C4      7
   2     7 2     9 1    16 1     0 0     0 0     0 0   -8.098530   -7.012420   12.244200     1XA   0 -0.15000 -0.15000 DECR C5      8
   2     8 1    10 2    20 1     0 0     0 0     0 0   -9.263670   -6.269060   12.496200     1XA   0 -0.15000 -0.15000 DECR C6      9
   2     2 1     5 1     9 2     0 0     0 0     0 0   -9.138000   -5.153940   13.326500     1XA   0  0.33300  0.33300 DECR C7     10
   3     2 1    26 1    25 1    24 1     0 0     0 0  -11.455600   -4.303170   13.512100     1XA   0  0.51400  0.51400 DECR C8     11
   3     3 1    17 1    18 1    21 1     0 0     0 0  -11.001700   -1.546010   14.892700     1XA   0  0.48950  0.48950 DECR C10    12
   3     3 1    19 1    22 1    23 1     0 0     0 0   -8.763850   -1.543770   16.036100     1XA   0  0.48950  0.48950 DECR C11    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.790300   -5.244190   14.076000     1XA   0  0.15000  0.15000 DECR H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.983080   -7.254940   12.585000     1XA   0  0.15000  0.15000 DECR H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.152170   -7.890440   11.599900     1XA   0  0.15000  0.15000 DECR H5     16
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.944500   -0.492863   15.185400     1XA   0  0.00000  0.00000 DECR H101   17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.787000   -2.029340   15.478900     1XA   0  0.00000  0.00000 DECR H102   18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.984130   -1.067510   15.434900     1XA   0  0.00000  0.00000 DECR H112   19
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.203800   -6.570490   12.048200     1XA   0  0.15000  0.15000 DECR H1     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.242800   -1.576610   13.827100     1XA   0  0.00000  0.00000 DECR H2     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.270420   -0.783470   16.638100     1XA   0  0.00000  0.00000 DECR H6     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.319750   -2.274690   16.719000     1XA   0  0.00000  0.00000 DECR H7     23
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.749200   -5.316440   13.227000     1XA   0  0.00000  0.00000 DECR H8     24
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.023900   -4.044040   14.408100     1XA   0  0.00000  0.00000 DECR H9     25
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.703400   -3.616960   12.698400     1XA   0  0.00000  0.00000 DECR H10    26
   20    [DEDCIY,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     6 1     0 0     0 0     0 0     0 0     0 0  -12.524200   -5.217120   15.187600     1XA   0 -0.17700 -0.17700 UNCH CL1     1
  57     8 1     0 0     0 0     0 0     0 0     0 0   -9.886920   -1.833870   11.912100     1XA   0 -0.17700 -0.17700 UNCH CL2     2
  57    13 1     0 0     0 0     0 0     0 0     0 0   -6.998310   -4.055830   16.867300     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  15    12 2     0 0     0 0     0 0     0 0     0 0   -5.244700   -3.518850   14.169400     1XA   0 -0.57000 -0.57000 UNCH O1      4
  25     9 1    12 1    17 1     0 0     0 0     0 0   -7.391600   -3.017270   13.454600     1XA   0 -0.54700 -0.54700 UNCH N1      5
   2     1 1     7 2    11 1     0 0     0 0     0 0  -11.041300   -4.533690   14.641200     1XA   0  0.17700  0.17700 UNCH C1      6
   2     6 2     8 1    15 1     0 0     0 0     0 0  -11.064100   -3.570330   13.619000     1XA   0 -0.15000 -0.15000 UNCH C2      7
   2     2 1     7 1     9 2     0 0     0 0     0 0   -9.870990   -3.008240   13.165100     1XA   0  0.17700  0.17700 UNCH C3      8
   2     5 1     8 2    10 1     0 0     0 0     0 0   -8.687200   -3.427500   13.748100     1XA   0  0.11700  0.11700 UNCH C4      9
   2     9 1    11 2    13 1     0 0     0 0     0 0   -8.659960   -4.384590   14.764900     1XA   0 -0.14350 -0.14350 UNCH C5     10
   2     6 1    10 2    16 1     0 0     0 0     0 0   -9.840000   -4.951000   15.224300     1XA   0 -0.15000 -0.15000 UNCH C6     11
   2     4 2     5 1    13 1     0 0     0 0     0 0   -6.452930   -3.674540   14.245300     1XA   0  0.56900  0.56900 UNCH C7     12
   3     3 1    10 1    12 1    14 1     0 0     0 0   -7.232550   -4.620600   15.193500     1XA   0  0.49450  0.49450 UNCH C8     13
   3    13 1    18 1    19 1    20 1     0 0     0 0   -6.773850   -6.061360   15.033100     1XA   0  0.00000  0.00000 UNCH C9     14
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.012000   -3.263980   13.183400     1XA   0  0.15000  0.15000 UNCH H2     15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.834390   -5.690390   16.020399     1XA   0  0.15000  0.15000 UNCH H6     16
  43     5 1     0 0     0 0     0 0     0 0     0 0   -7.142540   -2.333990   12.751600     1XA   0  0.37000  0.37000 UNCH H1     17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.713680   -6.172440   15.288000     1XA   0  0.00000  0.00000 UNCH H91    18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.892130   -6.401100   13.997100     1XA   0  0.00000  0.00000 UNCH H92    19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.349130   -6.743090   15.669600     1XA   0  0.00000  0.00000 UNCH H93    20
   30    [DEDSIO,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  59     7 1     0 0     0 0     0 0     0 0     0 0   -5.927680   -3.748490   17.516500     1XA   0 -0.19000 -0.19000 DEDS I1      1
  25     4 1     6 1     8 1     0 0     0 0     0 0   -7.603130   -5.678930   15.254800     1XA   0 -0.32900 -0.32900 DEDS N1      2
  15     4 2     0 0     0 0     0 0     0 0     0 0   -9.148510   -7.053610   16.386600     1XA   0 -0.57000 -0.57000 DEDS O1      3
   2     2 1     3 2     5 1     0 0     0 0     0 0   -8.039580   -6.671210   16.091499     1XA   0  0.57700  0.57700 DEDS C1      4
   3     4 1     6 1    17 1    18 1     0 0     0 0   -6.607100   -7.083470   16.455900     1XA   0  0.05300  0.05300 DEDS C2      5
   3     2 1     5 1     7 1    19 1     0 0     0 0   -6.172900   -6.017520   15.427400     1XA   0  0.22500  0.22500 DEDS C3      6
   3     1 1     6 1    20 1    21 1     0 0     0 0   -5.277310   -4.839390   15.805400     1XA   0  0.19000  0.19000 DEDS C4      7
   1     2 1     9 3     0 0     0 0     0 0     0 0   -8.264370   -4.855180   14.418100     1XA   0  0.04400  0.04400 DEDS C5      8
   1     8 3    10 1     0 0     0 0     0 0     0 0   -8.846790   -4.116070   13.673200     1XA   0 -0.10500 -0.10500 DEDS C6      9
   2     9 1    11 2    12 1     0 0     0 0     0 0   -9.538650   -3.228580   12.777400     1XA   0  0.82500  0.82500 DEDS C7     10
  15    10 2     0 0     0 0     0 0     0 0     0 0   -8.990200   -2.808190   11.771700     1XA   0 -0.57000 -0.57000 DEDS O2     11
  16    10 1    13 1     0 0     0 0     0 0     0 0  -10.794500   -2.959140   13.205300     1XA   0 -0.43000 -0.43000 DEDS O3     12
   3    12 1    14 1    15 1    16 1     0 0     0 0  -11.661600   -2.082460   12.443300     1XA   0  0.28000  0.28000 DEDS C8     13
   3    13 1    22 1    23 1    24 1     0 0     0 0  -11.085400   -0.664567   12.360900     1XA   0  0.00000  0.00000 DEDS C9     14
   3    13 1    25 1    26 1    27 1     0 0     0 0  -12.971800   -2.034490   13.244000     1XA   0  0.00000  0.00000 DEDS C10    15
   3    13 1    28 1    29 1    30 1     0 0     0 0  -11.956700   -2.661080   11.055000     1XA   0  0.00000  0.00000 DEDS C11    16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.349070   -6.908780   17.502199     1XA   0  0.00000  0.00000 DEDS H21    17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.363750   -8.113990   16.183300     1XA   0  0.00000  0.00000 DEDS H22    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.785410   -6.481420   14.507700     1XA   0  0.00000  0.00000 DEDS H3     19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -4.263650   -5.212280   15.992500     1XA   0  0.00000  0.00000 DEDS H41    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.199710   -4.153040   14.953900     1XA   0  0.00000  0.00000 DEDS H42    21
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.808600    0.034962   11.928000     1XA   0  0.00000  0.00000 DEDS H91    22
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.801900   -0.301773   13.355300     1XA   0  0.00000  0.00000 DEDS H92    23
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.182700   -0.625625   11.743900     1XA   0  0.00000  0.00000 DEDS H93    24
  41    15 1     0 0     0 0     0 0     0 0     0 0  -13.719200   -1.394250   12.763800     1XA   0  0.00000  0.00000 DEDS H101   25
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.794800   -1.658980   14.258700     1XA   0  0.00000  0.00000 DEDS H102   26
  41    15 1     0 0     0 0     0 0     0 0     0 0  -13.396900   -3.038780   13.356200     1XA   0  0.00000  0.00000 DEDS H103   27
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.069600   -2.658390   10.414300     1XA   0  0.00000  0.00000 DEDS H111   28
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.734100   -2.085980   10.540600     1XA   0  0.00000  0.00000 DEDS H112   29
  41    16 1     0 0     0 0     0 0     0 0     0 0  -12.286500   -3.703380   11.130300     1XA   0  0.00000  0.00000 DEDS H113   30
   24    [DEFGIE,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     5 1     0 0     0 0     0 0     0 0     0 0   -7.650280   -1.963780   17.598900     1XA   0 -0.63300 -0.63300 DEFG O1      1
  15    14 2     0 0     0 0     0 0     0 0     0 0   -8.296950   -8.617430   11.963100     1XA   0 -0.57000 -0.57000 DEFG O2      2
  25    15 1     7 1     4 1     0 0     0 0     0 0   -7.867610   -3.243180   15.436200     1XA   0 -0.45800 -0.45800 DEFG N1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -8.769590   -2.235200   15.640200     1XA   0 -0.24900 -0.24900 DEFG N2      4
  31     1 1     4 2    13 1     0 0     0 0     0 0   -8.553930   -1.640520   16.750999     1XA   0  0.74100  0.74100 DEFG N3      5
  25    19 1    18 1    14 1     0 0     0 0     0 0  -10.415300   -7.900030   11.686300     1XA   0 -0.80000 -0.80000 DEFG N4      6
   2     3 1    12 1     8 2     0 0     0 0     0 0   -8.244730   -4.350160   14.656700     1XA   0  0.10000  0.10000 DEFG C1      7
   2     7 2    16 1     9 1     0 0     0 0     0 0   -7.456530   -5.508220   14.688300     1XA   0 -0.15000 -0.15000 DEFG C2      8
   2     8 1    17 1    10 2     0 0     0 0     0 0   -7.762980   -6.610540   13.883000     1XA   0 -0.15000 -0.15000 DEFG C3      9
   2     9 2    14 1    11 1     0 0     0 0     0 0   -8.859950   -6.567790   13.016900     1XA   0  0.08620  0.08620 DEFG C4     10
   2    10 1    20 1    12 2     0 0     0 0     0 0   -9.626910   -5.401100   12.941500     1XA   0 -0.15000 -0.15000 DEFG C5     11
   2     7 1    11 2    21 1     0 0     0 0     0 0   -9.312890   -4.301820   13.750800     1XA   0 -0.15000 -0.15000 DEFG C6     12
   3     5 1    24 1    23 1    22 1     0 0     0 0   -9.453200   -0.521867   17.048599     1XA   0  0.09900  0.09900 DEFG C7     13
   2     2 2     6 1    10 1     0 0     0 0     0 0   -9.146840   -7.763020   12.179300     1XA   0  0.54380  0.54380 DEFG C8     14
  43     3 1     0 0     0 0     0 0     0 0     0 0   -7.292850   -3.451780   16.259399     1XA   0  0.40000  0.40000 DEFG H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.589380   -5.564010   15.342700     1XA   0  0.15000  0.15000 DEFG H2     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.138380   -7.500760   13.930900     1XA   0  0.15000  0.15000 DEFG H3     17
  43     6 1     0 0     0 0     0 0     0 0     0 0  -10.614600   -8.783110   11.233000     1XA   0  0.37000  0.37000 DEFG H41    18
  43     6 1     0 0     0 0     0 0     0 0     0 0  -11.197900   -7.391750   12.071000     1XA   0  0.37000  0.37000 DEFG H42    19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.449300   -5.311710   12.238400     1XA   0  0.15000  0.15000 DEFG H5     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.907940   -3.396540   13.657400     1XA   0  0.15000  0.15000 DEFG H6     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.160070   -0.067741   17.998501     1XA   0  0.00000  0.00000 DEFG H71    22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.473800   -0.906091   17.119600     1XA   0  0.00000  0.00000 DEFG H72    23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.372000    0.214813   16.245501     1XA   0  0.00000  0.00000 DEFG H73    24
   30    [DEFLEF,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3    24 1    19 1    12 1     2 1     0 0     0 0   -9.131440   -3.594780   15.625700     1XA   0  0.60020  0.60020 DEFL C7      1
  25     1 1     6 1     3 1     0 0     0 0     0 0   -7.724960   -3.604920   15.343200     1XA   0 -0.34410 -0.34410 DEFL N1      2
  31     2 1     5 2     4 1     0 0     0 0     0 0   -6.933420   -2.582260   15.850600     1XA   0  1.02400  1.02400 DEFL N11     3
  18     3 1     0 0     0 0     0 0     0 0     0 0   -7.558780   -1.617750   16.288900     1XA   0 -0.52000 -0.52000 DEFL O12     4
  15     3 2     0 0     0 0     0 0     0 0     0 0   -5.718880   -2.733200   15.783500     1XA   0 -0.52000 -0.52000 DEFL O13     5
   2     2 1     8 1     7 2     0 0     0 0     0 0   -7.243520   -4.884500   15.119100     1XA   0  0.69000  0.69000 DEFL C2      6
  15     6 2     0 0     0 0     0 0     0 0     0 0   -6.087160   -5.254810   15.013000     1XA   0 -0.57000 -0.57000 DEFL O21     7
  25     6 1    12 1     9 1     0 0     0 0     0 0   -8.359510   -5.741410   14.978000     1XA   0 -0.42010 -0.42010 DEFL N3      8
   2     8 1    11 2    10 1     0 0     0 0     0 0   -8.352300   -6.966210   15.614000     1XA   0  0.56900  0.56900 DEFL C31     9
   3     9 1    30 1    29 1    28 1     0 0     0 0   -7.189870   -7.877400   15.317300     1XA   0  0.06100  0.06100 DEFL C33    10
  15     9 2     0 0     0 0     0 0     0 0     0 0   -9.221810   -7.272320   16.429001     1XA   0 -0.57000 -0.57000 DEFL O32    11
   3     1 1     8 1    23 1    13 1     0 0     0 0   -9.571920   -4.947150   15.044000     1XA   0  0.60020  0.60020 DEFL C8     12
  25    12 1    17 1    14 1     0 0     0 0     0 0  -10.099000   -4.553460   13.769100     1XA   0 -0.34410 -0.34410 DEFL N4     13
  31    13 1    16 2    15 1     0 0     0 0     0 0  -10.733900   -5.507780   12.984200     1XA   0  1.02400  1.02400 DEFL N41    14
  18    14 1     0 0     0 0     0 0     0 0     0 0  -10.561900   -6.670050   13.348900     1XA   0 -0.52000 -0.52000 DEFL O43    15
  15    14 2     0 0     0 0     0 0     0 0     0 0  -11.362500   -5.101310   12.013700     1XA   0 -0.52000 -0.52000 DEFL O42    16
   2    13 1    19 1    18 2     0 0     0 0     0 0  -10.432400   -3.209310   13.731000     1XA   0  0.69000  0.69000 DEFL C5     17
  15    17 2     0 0     0 0     0 0     0 0     0 0  -11.042100   -2.600580   12.868900     1XA   0 -0.57000 -0.57000 DEFL O51    18
  25     1 1    17 1    20 1     0 0     0 0     0 0   -9.889590   -2.602390   14.887200     1XA   0 -0.42010 -0.42010 DEFL N6     19
   2    19 1    22 2    21 1     0 0     0 0     0 0  -10.661000   -1.710930   15.604700     1XA   0  0.56900  0.56900 DEFL C61    20
   3    20 1    27 1    26 1    25 1     0 0     0 0  -11.226900   -0.539543   14.844900     1XA   0  0.06100  0.06100 DEFL C62    21
  15    20 2     0 0     0 0     0 0     0 0     0 0  -10.922400   -1.898040   16.792400     1XA   0 -0.57000 -0.57000 DEFL O63    22
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.377800   -5.384280   15.646900     1XA   0  0.00000  0.00000 DEFL H1     23
  41     1 1     0 0     0 0     0 0     0 0     0 0   -9.279790   -3.573860   16.712799     1XA   0  0.00000  0.00000 DEFL H2     24
  41    21 1     0 0     0 0     0 0     0 0     0 0  -12.231900   -0.780951   14.490200     1XA   0  0.00000  0.00000 DEFL H3     25
  41    21 1     0 0     0 0     0 0     0 0     0 0  -11.276400    0.325784   15.512400     1XA   0  0.00000  0.00000 DEFL H4     26
  41    21 1     0 0     0 0     0 0     0 0     0 0  -10.584900   -0.272304   14.001100     1XA   0  0.00000  0.00000 DEFL H5     27
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.407710   -7.733160   16.066601     1XA   0  0.00000  0.00000 DEFL H6     28
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.535240   -8.914930   15.349000     1XA   0  0.00000  0.00000 DEFL H7     29
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.790470   -7.690400   14.316700     1XA   0  0.00000  0.00000 DEFL H8     30
   18    [DEFPUZ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 1     2 1     0 0     0 0     0 0     0 0   -8.527990   -2.294920   13.203900     1XA   0  0.12770  0.12770 DEFP S1      1
  25     1 1     6 2     0 0     0 0     0 0     0 0   -8.224930   -3.892830   12.881300     1XA   0 -0.50950 -0.50950 DEFP N1      2
  31     8 1     7 2     6 1     0 0     0 0     0 0   -9.379260   -3.951490   14.887000     1XA   0 -0.74700 -0.74700 DEFP N2      3
  25    10 1     9 1     6 1     0 0     0 0     0 0   -8.631780   -5.984270   13.901100     1XA   0 -0.85210 -0.85210 DEFP N3      4
  25    12 1    11 1     7 1     0 0     0 0     0 0   -9.848170   -1.700010   15.468600     1XA   0 -0.73200 -0.73200 DEFP N4      5
   2     2 2     3 1     4 1     0 0     0 0     0 0   -8.722710   -4.639100   13.867200     1XA   0  0.70480  0.70480 DEFP C1      6
   2     1 1     3 2     5 1     0 0     0 0     0 0   -9.345730   -2.632720   14.683400     1XA   0  0.82500  0.82500 DEFP C2      7
   3     3 1    15 1    14 1    13 1     0 0     0 0  -10.037400   -4.667080   15.961800     1XA   0  0.51400  0.51400 DEFP C3      8
   3     4 1    18 1    17 1    16 1     0 0     0 0   -7.867770   -6.683410   12.879400     1XA   0  0.36910  0.36910 DEFP C4      9
  43     4 1     0 0     0 0     0 0     0 0     0 0   -8.637880   -6.481770   14.782200     1XA   0  0.40000  0.40000 DEFP H3     10
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.742090   -0.740088   15.166700     1XA   0  0.45000  0.45000 DEFP H410   11
  43     5 1     0 0     0 0     0 0     0 0     0 0  -10.302900   -1.938550   16.333599     1XA   0  0.45000  0.45000 DEFP H420   12
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.708500   -5.428130   15.552400     1XA   0  0.00000  0.00000 DEFP H31    13
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.637100   -3.985900   16.569099     1XA   0  0.00000  0.00000 DEFP H32    14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.283780   -5.133040   16.603100     1XA   0  0.00000  0.00000 DEFP H33    15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.226810   -6.440700   11.873600     1XA   0  0.00000  0.00000 DEFP H41    16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.980840   -7.763290   13.018400     1XA   0  0.00000  0.00000 DEFP H42    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.802220   -6.442670   12.954600     1XA   0  0.00000  0.00000 DEFP H43    18
   27    [DEFTUD,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    11 1     9 1     2 1     0 0     0 0     0 0   -9.130430   -4.466280   14.831800     1XA   0 -0.11500 -0.11500 DEFT N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -8.588990   -3.257880   14.522700     1XA   0 -0.06200 -0.06200 DEFT N2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -7.380590   -3.161760   14.255700     1XA   0 -0.21100 -0.21100 DEFT N3      3
   2     3 1     8 2     5 1     0 0     0 0     0 0   -6.562980   -4.263710   14.275000     1XA   0  0.71100  0.71100 DEFT C4      4
  25     4 1     7 1     6 1     0 0     0 0     0 0   -5.211280   -4.094960   13.982600     1XA   0 -0.78820 -0.78820 DEFT N41     5
   3     5 1    24 1    23 1    22 1     0 0     0 0   -4.370920   -5.266840   13.764700     1XA   0  0.36910  0.36910 DEFT C42     6
   3     5 1    27 1    26 1    25 1     0 0     0 0   -4.739180   -2.857830   13.377500     1XA   0  0.36910  0.36910 DEFT C43     7
  25     4 2     9 1     0 0     0 0     0 0     0 0   -7.005990   -5.444810   14.554700     1XA   0 -0.66100 -0.66100 DEFT N5      8
   2     1 1     8 1    10 2     0 0     0 0     0 0   -8.328290   -5.604910   14.843500     1XA   0  0.84100  0.84100 DEFT C6      9
  15     9 2     0 0     0 0     0 0     0 0     0 0   -8.733710   -6.736870   15.092700     1XA   0 -0.57000 -0.57000 DEFT O61    10
   2     1 1    16 1    12 2     0 0     0 0     0 0  -10.540900   -4.422070   15.118800     1XA   0  0.11700  0.11700 DEFT C11    11
   2    11 2    17 1    13 1     0 0     0 0     0 0  -11.238700   -3.196700   15.051900     1XA   0 -0.15000 -0.15000 DEFT C12    12
   2    12 1    18 1    14 2     0 0     0 0     0 0  -12.609500   -3.110470   15.323700     1XA   0 -0.15000 -0.15000 DEFT C13    13
   2    13 2    19 1    15 1     0 0     0 0     0 0  -13.322200   -4.250100   15.671400     1XA   0 -0.15000 -0.15000 DEFT C14    14
   2    14 1    20 1    16 2     0 0     0 0     0 0  -12.662600   -5.470730   15.746800     1XA   0 -0.15000 -0.15000 DEFT C15    15
   2    11 1    15 2    21 1     0 0     0 0     0 0  -11.289700   -5.554540   15.474200     1XA   0 -0.15000 -0.15000 DEFT C16    16
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.730100   -2.273050   14.784500     1XA   0  0.15000  0.15000 DEFT H12    17
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.114600   -2.149820   15.262200     1XA   0  0.15000  0.15000 DEFT H13    18
  41    14 1     0 0     0 0     0 0     0 0     0 0  -14.386200   -4.188900   15.883600     1XA   0  0.15000  0.15000 DEFT H14    19
  41    15 1     0 0     0 0     0 0     0 0     0 0  -13.211300   -6.369360   16.019400     1XA   0  0.15000  0.15000 DEFT H15    20
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.846500   -6.541380   15.556900     1XA   0  0.15000  0.15000 DEFT H16    21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.310040   -4.995950   13.735000     1XA   0  0.00000  0.00000 DEFT H421   22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.487140   -5.993570   14.575900     1XA   0  0.00000  0.00000 DEFT H422   23
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.627790   -5.749380   12.816000     1XA   0  0.00000  0.00000 DEFT H423   24
  41     7 1     0 0     0 0     0 0     0 0     0 0   -3.645310   -2.802330   13.383300     1XA   0  0.00000  0.00000 DEFT H431   25
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.080610   -2.786620   12.339700     1XA   0  0.00000  0.00000 DEFT H432   26
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.101510   -1.984420   13.930000     1XA   0  0.00000  0.00000 DEFT H433   27
   31    [DEFVAL,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     6 1     2 2     0 0     0 0     0 0     0 0   -8.434230   -2.823760   13.397700     1XA   0 -0.09300 -0.09300 DEFV N1      1
  31     1 2    10 1     3 1     0 0     0 0     0 0   -9.693410   -2.394290   13.455500     1XA   0  0.39300  0.39300 DEFV N2      2
   2     2 1     5 1     4 2     0 0     0 0     0 0   -9.706620   -0.881493   13.726100     1XA   0  1.11000  1.11000 DEFV C3      3
  15     3 2     0 0     0 0     0 0     0 0     0 0  -10.761500   -0.287378   13.835800     1XA   0 -0.57000 -0.57000 DEFV O31     4
  25     3 1     6 2     0 0     0 0     0 0     0 0   -8.412850   -0.540133   13.815500     1XA   0 -0.66100 -0.66100 DEFV N4      5
   2     1 1     5 2     7 1     0 0     0 0     0 0   -7.734140   -1.637440   13.628800     1XA   0  0.71100  0.71100 DEFV C5      6
  25     6 1     9 1     8 1     0 0     0 0     0 0   -6.351300   -1.630900   13.647500     1XA   0 -0.78820 -0.78820 DEFV N51     7
   3     7 1    27 1    26 1    25 1     0 0     0 0   -5.585900   -2.874060   13.715900     1XA   0  0.36910  0.36910 DEFV C52     8
   3     7 1    30 1    29 1    28 1     0 0     0 0   -5.622590   -0.433704   14.072500     1XA   0  0.36910  0.36910 DEFV C53     9
  25     2 1    31 1    11 1     0 0     0 0     0 0  -10.780500   -3.042930   13.291000     1XA   0 -0.34000 -0.34000 DEFV N21    10
   2    10 1    16 2    12 1     0 0     0 0     0 0  -10.748600   -4.380320   13.763200     1XA   0  0.10000  0.10000 DEFV C22    11
   2    11 1    18 1    13 2     0 0     0 0     0 0  -11.427000   -4.716170   14.944700     1XA   0 -0.15000 -0.15000 DEFV C23    12
   2    12 2    19 1    14 1     0 0     0 0     0 0  -11.369400   -6.016770   15.453000     1XA   0 -0.15000 -0.15000 DEFV C24    13
   2    13 1    17 1    15 2     0 0     0 0     0 0  -10.642400   -7.008220   14.787100     1XA   0 -0.14350 -0.14350 DEFV C25    14
   2    14 2    20 1    16 1     0 0     0 0     0 0   -9.953380   -6.675910   13.617000     1XA   0 -0.15000 -0.15000 DEFV C26    15
   2    11 2    15 1    21 1     0 0     0 0     0 0  -10.007700   -5.375970   13.107500     1XA   0 -0.15000 -0.15000 DEFV C27    16
   3    14 1    24 1    23 1    22 1     0 0     0 0  -10.562700   -8.399060   15.348200     1XA   0  0.14350  0.14350 DEFV C28    17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.010900   -3.979470   15.493400     1XA   0  0.15000  0.15000 DEFV H23    18
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.902500   -6.257160   16.372299     1XA   0  0.15000  0.15000 DEFV H24    19
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.379360   -7.435730   13.088000     1XA   0  0.15000  0.15000 DEFV H26    20
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.483890   -5.166310   12.176900     1XA   0  0.15000  0.15000 DEFV H27    21
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.713180   -8.477130   16.033501     1XA   0  0.00000  0.00000 DEFV H281   22
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.479700   -8.654800   15.889400     1XA   0  0.00000  0.00000 DEFV H282   23
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.441700   -9.136630   14.547900     1XA   0  0.00000  0.00000 DEFV H283   24
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.971650   -3.611890   13.004700     1XA   0  0.00000  0.00000 DEFV H521   25
  41     8 1     0 0     0 0     0 0     0 0     0 0   -4.532720   -2.710080   13.464600     1XA   0  0.00000  0.00000 DEFV H522   26
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.640390   -3.295330   14.724900     1XA   0  0.00000  0.00000 DEFV H523   27
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.018100    0.461649   13.581300     1XA   0  0.00000  0.00000 DEFV H531   28
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.703010   -0.308079   15.157100     1XA   0  0.00000  0.00000 DEFV H532   29
  41     9 1     0 0     0 0     0 0     0 0     0 0   -4.561400   -0.497804   13.809500     1XA   0  0.00000  0.00000 DEFV H533   30
  43    10 1     0 0     0 0     0 0     0 0     0 0  -11.661400   -2.583070   13.541100     1XA   0  0.40000  0.40000 DEFV H1     31
   18    [DEFYUI,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     0 0     0 0     0 0     0 0     0 0    4.535130    0.775306    0.619013     1XA   0 -0.38000 -0.38000 UNCH S1      1
  49     4 1    10 1     0 0     0 0     0 0     0 0    7.425990    0.816394    1.203240     1XA   0 -0.32100 -0.32100 UNCH S2      2
  25     6 1    11 1    12 1     0 0     0 0     0 0    3.546310   -2.083700    1.763320     1XA   0 -0.90000 -0.90000 UNCH N1      3
   2     1 2     2 1     5 1     0 0     0 0     0 0    5.866780   -0.016475    1.280780     1XA   0  0.50660  0.50660 UNCH C1      4
   2     4 1     6 2     9 1     0 0     0 0     0 0    5.905310   -1.374860    1.912940     1XA   0 -0.12380 -0.12380 UNCH C2      5
   2     3 1     5 2     7 1     0 0     0 0     0 0    4.871240   -2.223200    2.076750     1XA   0 -0.03820 -0.03820 UNCH C3      6
   3     6 1     8 1    13 1    14 1     0 0     0 0    5.318810   -3.516180    2.707910     1XA   0  0.13820  0.13820 UNCH C4      7
   3     7 1     9 1    15 1    16 1     0 0     0 0    6.683740   -3.166100    3.274700     1XA   0  0.00000  0.00000 UNCH C5      8
   3     5 1     8 1    17 1    18 1     0 0     0 0    7.175370   -1.988640    2.442070     1XA   0  0.13820  0.13820 UNCH C6      9
  41     2 1     0 0     0 0     0 0     0 0     0 0    6.947630    1.918560    0.608368     1XA   0  0.18000  0.18000 UNCH H3     10
  43     3 1     0 0     0 0     0 0     0 0     0 0    3.079100   -2.945320    1.492260     1XA   0  0.40000  0.40000 UNCH H1     11
  43     3 1     0 0     0 0     0 0     0 0     0 0    3.343950   -1.308400    1.129950     1XA   0  0.40000  0.40000 UNCH H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.641440   -3.850500    3.500270     1XA   0  0.00000  0.00000 UNCH H41    13
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.390590   -4.302320    1.948060     1XA   0  0.00000  0.00000 UNCH H42    14
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.583850   -2.862770    4.325220     1XA   0  0.00000  0.00000 UNCH H51    15
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.376370   -4.013210    3.245580     1XA   0  0.00000  0.00000 UNCH H52    16
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.752410   -1.311930    3.079300     1XA   0  0.00000  0.00000 UNCH H61    17
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.806590   -2.331720    1.614640     1XA   0  0.00000  0.00000 UNCH H62    18
   14    [DEGLUW,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     4 1     0 0     0 0     0 0     0 0     0 0   -7.065500   -3.058580   13.459600     1XA   0 -0.19900 -0.19900 DEGL CL1     1
  25     8 1     7 1     4 1     0 0     0 0     0 0   -9.567330   -2.746320   13.502500     1XA   0 -0.75440 -0.75440 DEGL N1      2
  31     6 1     5 1     4 2     0 0     0 0     0 0   -8.812710   -4.680010   14.604200     1XA   0 -0.83340 -0.83340 DEGL N2      3
   2     1 1     2 1     3 2     0 0     0 0     0 0   -8.627370   -3.563270   13.910300     1XA   0  0.90780  0.90780 DEGL C1      4
   3     3 1    11 1    10 1     9 1     0 0     0 0  -10.161600   -5.118300   14.994900     1XA   0  0.48950  0.48950 DEGL C2      5
   3     3 1    14 1    13 1    12 1     0 0     0 0   -7.671260   -5.529240   15.012800     1XA   0  0.48950  0.48950 DEGL C3      6
  43     2 1     0 0     0 0     0 0     0 0     0 0  -10.545900   -2.895880   13.683900     1XA   0  0.45000  0.45000 DEGL H3      7
  43     2 1     0 0     0 0     0 0     0 0     0 0   -9.282690   -1.926770   12.979500     1XA   0  0.45000  0.45000 DEGL H4      8
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.623100   -4.350380   15.622700     1XA   0  0.00000  0.00000 DEGL H21     9
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.764800   -5.275560   14.095800     1XA   0  0.00000  0.00000 DEGL H22    10
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.126000   -6.054420   15.558800     1XA   0  0.00000  0.00000 DEGL H23    11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.999700   -4.954320   15.657200     1XA   0  0.00000  0.00000 DEGL H31    12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.018480   -6.401750   15.573700     1XA   0  0.00000  0.00000 DEGL H32    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.142010   -5.883700   14.123400     1XA   0  0.00000  0.00000 DEGL H33    14
   37    [DEGRIQ,37,37,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    14 1    20 1     0 0     0 0     0 0   -7.985720   -5.711390   17.057899     1XA   0 -0.15000 -0.15000 DEGR C1      1
   2     1 2     3 1    16 1     0 0     0 0     0 0   -6.595870   -5.750710   16.892500     1XA   0 -0.14350 -0.14350 DEGR C2      2
   2     2 1     4 2    21 1     0 0     0 0     0 0   -5.918130   -4.574290   16.556900     1XA   0 -0.15000 -0.15000 DEGR C3      3
   2     3 2     5 1    22 1     0 0     0 0     0 0   -6.620510   -3.381960   16.367201     1XA   0 -0.15000 -0.15000 DEGR C4      4
   2     4 1    14 2    18 1     0 0     0 0     0 0   -8.010900   -3.337880   16.521900     1XA   0  0.10000  0.10000 DEGR C5      5
   3     7 1    18 1    23 1    24 1     0 0     0 0   -8.896600   -1.841430   14.880300     1XA   0  0.51260  0.51260 DEGR C6      6
   2     6 1     8 2    12 1     0 0     0 0     0 0  -10.102300   -2.560580   14.314400     1XA   0 -0.14350 -0.14350 DEGR C7      7
   2     7 2     9 1    25 1     0 0     0 0     0 0  -10.329400   -2.569900   12.928600     1XA   0 -0.15000 -0.15000 DEGR C8      8
   2     8 1    10 2    17 1     0 0     0 0     0 0  -11.442200   -3.227300   12.390100     1XA   0 -0.14350 -0.14350 DEGR C9      9
   2     9 2    11 1    26 1     0 0     0 0     0 0  -12.318200   -3.896280   13.250900     1XA   0 -0.15000 -0.15000 DEGR C10    10
   2    10 1    12 2    27 1     0 0     0 0     0 0  -12.101100   -3.885390   14.630700     1XA   0 -0.15000 -0.15000 DEGR C11    11
   2     7 1    11 2    19 1     0 0     0 0     0 0  -11.001500   -3.213720   15.177200     1XA   0  0.10000  0.10000 DEGR C12    12
   3    14 1    19 1    28 1    29 1     0 0     0 0  -10.202100   -4.494730   17.032700     1XA   0  0.51260  0.51260 DEGR C13    13
   2     1 1     5 2    13 1     0 0     0 0     0 0   -8.698230   -4.517160   16.862700     1XA   0 -0.14350 -0.14350 DEGR C14    14
   3    18 1    19 1    30 1    31 1     0 0     0 0   -9.981370   -2.097110   17.014700     1XA   0  0.73820  0.73820 DEGR C15    15
   3     2 1    32 1    33 1    34 1     0 0     0 0   -5.837570   -7.022740   17.130501     1XA   0  0.14350  0.14350 DEGR C16    16
   3     9 1    35 1    36 1    37 1     0 0     0 0  -11.657600   -3.266400   10.906300     1XA   0  0.14350  0.14350 DEGR C17    17
  25     5 1     6 1    15 1     0 0     0 0     0 0   -8.701630   -2.116580   16.316099     1XA   0 -0.83820 -0.83820 DEGR N1     18
  25    12 1    13 1    15 1     0 0     0 0     0 0  -10.798700   -3.223910   16.580700     1XA   0 -0.83820 -0.83820 DEGR N2     19
  41     1 1     0 0     0 0     0 0     0 0     0 0   -8.521950   -6.617280   17.333200     1XA   0  0.15000  0.15000 DEGR H1     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -4.836800   -4.575130   16.442600     1XA   0  0.15000  0.15000 DEGR H3     21
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.078070   -2.475360   16.112900     1XA   0  0.15000  0.15000 DEGR H4     22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.060670   -0.762579   14.762500     1XA   0  0.00000  0.00000 DEGR H61    23
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.000120   -2.090870   14.298100     1XA   0  0.00000  0.00000 DEGR H62    24
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.628590   -2.065210   12.266700     1XA   0  0.15000  0.15000 DEGR H8     25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -13.180000   -4.428240   12.855200     1XA   0  0.15000  0.15000 DEGR H10    26
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.801300   -4.395320   15.286900     1XA   0  0.15000  0.15000 DEGR H11    27
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.423200   -4.610490   18.101500     1XA   0  0.00000  0.00000 DEGR H131   28
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.653000   -5.354730   16.521000     1XA   0  0.00000  0.00000 DEGR H132   29
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.506200   -1.148780   16.830900     1XA   0  0.00000  0.00000 DEGR H151   30
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.825300   -2.130860   18.102400     1XA   0  0.00000  0.00000 DEGR H152   31
  41    16 1     0 0     0 0     0 0     0 0     0 0   -4.932490   -7.059380   16.515100     1XA   0  0.00000  0.00000 DEGR H161   32
  41    16 1     0 0     0 0     0 0     0 0     0 0   -6.445000   -7.894650   16.865900     1XA   0  0.00000  0.00000 DEGR H162   33
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.552140   -7.096480   18.184401     1XA   0  0.00000  0.00000 DEGR H163   34
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.278500   -2.354710   10.432600     1XA   0  0.00000  0.00000 DEGR H171   35
  41    17 1     0 0     0 0     0 0     0 0     0 0  -12.724100   -3.336250   10.667800     1XA   0  0.00000  0.00000 DEGR H172   36
  41    17 1     0 0     0 0     0 0     0 0     0 0  -11.141500   -4.130070   10.476000     1XA   0  0.00000  0.00000 DEGR H173   37
   18    [DEKRUG,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     8 1     3 1     2 1     0 0     0 0     0 0   -7.886500   -4.666540   14.358400     1XA   0 -0.66020 -0.66020 CHGB N1      1
   3     1 1    17 1    16 1    15 1     0 0     0 0   -8.072890   -5.640780   13.312300     1XA   0  0.30010  0.30010 CHGB C1      2
   2     1 1     5 1     4 2     0 0     0 0     0 0   -6.656920   -4.188480   14.751400     1XA   0  0.69000  0.69000 CHGB C2      3
  15     3 2     0 0     0 0     0 0     0 0     0 0   -5.562710   -4.633240   14.438300     1XA   0 -0.57000 -0.57000 CHGB O2      4
  25     3 1    18 1     6 1     0 0     0 0     0 0   -6.838600   -3.129670   15.576800     1XA   0 -0.49000 -0.49000 CHGB N3      5
   2     5 1     8 1     7 2     0 0     0 0     0 0   -8.160520   -2.805310   15.674600     1XA   0  0.56900  0.56900 CHGB C4      6
  15     6 2     0 0     0 0     0 0     0 0     0 0   -8.576330   -1.899350   16.386299     1XA   0 -0.57000 -0.57000 CHGB O4      7
   3     1 1     6 1    14 1     9 1     0 0     0 0   -8.953970   -3.764300   14.765200     1XA   0  0.70210  0.70210 CHGB C5      8
   2     8 1    11 1    10 2     0 0     0 0     0 0   -9.625320   -3.059270   13.616600     1XA   0  0.28900  0.28900 CHGB C6      9
  15     9 2     0 0     0 0     0 0     0 0     0 0   -9.037520   -2.397330   12.766200     1XA   0 -0.57000 -0.57000 CHGB O6     10
 201     9 1    12 1     0 0     0 0     0 0     0 0  -10.923500   -3.321610   13.674200     1XA   0 -0.56000 -0.56000 CHGB N7     11
   2    11 1    14 1    13 2     0 0     0 0     0 0  -11.133200   -4.137640   14.703300     1XA   0  0.50000  0.50000 CHGB C8     12
  15    12 2     0 0     0 0     0 0     0 0     0 0  -12.213200   -4.592580   15.057800     1XA   0 -0.57000 -0.57000 CHGB O8     13
  16     8 1    12 1     0 0     0 0     0 0     0 0   -9.988760   -4.477310   15.367000     1XA   0 -0.43000 -0.43000 CHGB O9     14
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.199720   -6.296900   13.254300     1XA   0  0.00000  0.00000 CHGB H11    15
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.961930   -6.240400   13.523100     1XA   0  0.00000  0.00000 CHGB H12    16
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.183760   -5.127620   12.353200     1XA   0  0.00000  0.00000 CHGB H13    17
  43     5 1     0 0     0 0     0 0     0 0     0 0   -6.096100   -2.620020   16.016500     1XA   0  0.37000  0.37000 CHGB H3     18
   23    [DEMBIG,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2     9 1     0 0     0 0     0 0     0 0   -7.744520   -3.791630   15.285200     1XA   0 -0.12600 -0.12600 UNCH N1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0   -7.195920   -4.291790   14.276600     1XA   0 -0.06200 -0.06200 UNCH N2      2
  25     2 1     4 1    10 1     0 0     0 0     0 0   -7.864200   -5.223080   13.514300     1XA   0 -0.29810 -0.29810 UNCH N3      3
   2     3 1     5 1    13 2     0 0     0 0     0 0   -9.150300   -5.668470   13.760900     1XA   0  0.63900  0.63900 UNCH C4      4
  25     4 1     6 1     9 1     0 0     0 0     0 0   -9.675610   -5.067550   14.885500     1XA   0  0.29420  0.29420 UNCH N5      5
   2     5 1     7 2    21 1     0 0     0 0     0 0  -10.905200   -5.247180   15.453100     1XA   0  0.03650  0.03650 UNCH C6      6
  25     6 2     8 1     0 0     0 0     0 0     0 0  -11.054100   -4.501880   16.524200     1XA   0 -0.56530 -0.56530 UNCH N7      7
   2     7 1     9 2    14 1     0 0     0 0     0 0   -9.863910   -3.797050   16.661400     1XA   0  0.14120  0.14120 UNCH C8      8
   2     1 1     5 1     8 2     0 0     0 0     0 0   -8.997730   -4.150160   15.637200     1XA   0 -0.02560 -0.02560 UNCH C810    9
   3     3 1    11 1    17 1    18 1     0 0     0 0   -7.146280   -5.730780   12.351100     1XA   0  0.30010  0.30010 UNCH C31    10
   3    10 1    12 1    19 1    20 1     0 0     0 0   -7.645730   -5.154150   11.027800     1XA   0  0.29000  0.29000 UNCH C32    11
  57    11 1     0 0     0 0     0 0     0 0     0 0   -7.322680   -3.406010   10.909200     1XA   0 -0.29000 -0.29000 UNCH CL1    12
  15     4 2     0 0     0 0     0 0     0 0     0 0   -9.809620   -6.477360   13.124500     1XA   0 -0.57000 -0.57000 UNCH O4     13
   2     8 1    15 1    16 2     0 0     0 0     0 0   -9.630070   -2.843200   17.747601     1XA   0  0.71600  0.71600 UNCH C81    14
  25    14 1    22 1    23 1     0 0     0 0     0 0   -8.422610   -2.197840   17.745501     1XA   0 -0.80000 -0.80000 UNCH N82    15
  15    14 2     0 0     0 0     0 0     0 0     0 0  -10.443700   -2.599900   18.633600     1XA   0 -0.57000 -0.57000 UNCH O82    16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.281550   -6.818990   12.330100     1XA   0  0.00000  0.00000 UNCH H1     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.073710   -5.541250   12.479300     1XA   0  0.00000  0.00000 UNCH H2     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.132370   -5.635660   10.190400     1XA   0  0.00000  0.00000 UNCH H3     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.722290   -5.298580   10.900800     1XA   0  0.00000  0.00000 UNCH H4     20
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.640900   -5.928680   15.044100     1XA   0  0.15000  0.15000 UNCH H5     21
  43    15 1     0 0     0 0     0 0     0 0     0 0   -8.261890   -1.516270   18.473801     1XA   0  0.37000  0.37000 UNCH H6     22
  43    15 1     0 0     0 0     0 0     0 0     0 0   -7.727970   -2.324220   17.023100     1XA   0  0.37000  0.37000 UNCH H7     23
   19    [DEPKEO,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1    14 1     0 0     0 0     0 0     0 0   -7.763390   -5.397770   15.585700     1XA   0 -0.20300 -0.20300 UNCH S10     1
   2     1 1     3 2     7 1     0 0     0 0     0 0   -7.552390   -3.685620   15.224900     1XA   0  0.41150  0.41150 UNCH C101    2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -6.422180   -3.121060   15.733800     1XA   0 -0.62000 -0.62000 UNCH N1      3
   2     3 1     5 2    15 1     0 0     0 0     0 0   -6.236470   -1.809530   15.471700     1XA   0  0.16000  0.16000 UNCH C2      4
   2     4 2     6 1    16 1     0 0     0 0     0 0   -7.137940   -1.073830   14.729300     1XA   0  0.16000  0.16000 UNCH C3      5
  25     5 1     7 2     0 0     0 0     0 0     0 0   -8.262720   -1.618570   14.217900     1XA   0 -0.62000 -0.62000 UNCH N4      6
   2     2 1     6 2     8 1     0 0     0 0     0 0   -8.460490   -2.939770   14.475600     1XA   0  0.39250  0.39250 UNCH C41     7
  16     7 1     9 1     0 0     0 0     0 0     0 0   -9.619360   -3.415820   13.924600     1XA   0 -0.16500 -0.16500 UNCH O5      8
   2     8 1    10 2    14 1     0 0     0 0     0 0   -9.988510   -4.723190   14.076900     1XA   0  0.08250  0.08250 UNCH C51     9
   2     9 2    11 1    17 1     0 0     0 0     0 0  -11.194200   -5.071540   13.461900     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 1    12 2    18 1     0 0     0 0     0 0  -11.668400   -6.375170   13.551000     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2    11 2    13 1    19 1     0 0     0 0     0 0  -10.913600   -7.291190   14.257800     1XA   0  0.16000  0.16000 UNCH C8     12
  25    12 1    14 2     0 0     0 0     0 0     0 0   -9.745950   -6.986910   14.862800     1XA   0 -0.62000 -0.62000 UNCH N9     13
   2     1 1     9 1    13 2     0 0     0 0     0 0   -9.295600   -5.709210   14.766900     1XA   0  0.41150  0.41150 UNCH C91    14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.335510   -1.364710   15.878900     1XA   0  0.15000  0.15000 UNCH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.981000   -0.020990   14.523500     1XA   0  0.15000  0.15000 UNCH H3     16
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.762100   -4.323770   12.913500     1XA   0  0.15000  0.15000 UNCH H6     17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.601300   -6.666960   13.081500     1XA   0  0.15000  0.15000 UNCH H7     18
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.233800   -8.324350   14.361300     1XA   0  0.15000  0.15000 UNCH H8     19
   31    [DERZUV,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31     2 1     6 2     7 1     0 0     0 0     0 0   -8.176860   -4.855000   15.233700     1XA   0 -0.40540 -0.40540 DERZ N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -7.273910   -4.197740   16.120199     1XA   0  1.01100  1.01100 DERZ C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -7.185430   -4.382900   17.317301     1XA   0 -0.57000 -0.57000 DERZ O2      3
  25     2 1     5 1    19 1     0 0     0 0     0 0   -6.515130   -3.389480   15.334900     1XA   0 -0.73010 -0.73010 DERZ N3      4
   3     4 1     6 1    14 1    15 1     0 0     0 0   -7.050190   -3.252370   13.991000     1XA   0  0.40510  0.40510 DERZ C4      5
   2     1 2     5 1    16 1     0 0     0 0     0 0   -8.033590   -4.423770   13.968700     1XA   0  0.60380  0.60380 DERZ C5      6
  25     1 1     8 2     0 0     0 0     0 0     0 0   -9.168750   -5.727630   15.763200     1XA   0 -0.28000 -0.28000 DERZ N6      7
   2     7 2     9 1    10 1     0 0     0 0     0 0  -10.317000   -5.098990   15.908200     1XA   0  0.25000  0.25000 DERZ C7      8
  18     8 1     0 0     0 0     0 0     0 0     0 0  -10.594300   -3.908650   15.599400     1XA   0 -0.86100 -0.86100 DERZ O7      9
   3     8 1    11 1    12 1    13 1     0 0     0 0  -11.438900   -6.039300   16.491400     1XA   0  1.08100  1.08100 DERZ C8     10
  56    10 1     0 0     0 0     0 0     0 0     0 0  -10.992400   -6.791260   17.540100     1XA   0 -0.34000 -0.34000 DERZ F81    11
  56    10 1     0 0     0 0     0 0     0 0     0 0  -11.855700   -6.936760   15.544400     1XA   0 -0.34000 -0.34000 DERZ F82    12
  56    10 1     0 0     0 0     0 0     0 0     0 0  -12.559900   -5.399360   16.928499     1XA   0 -0.34000 -0.34000 DERZ F83    13
   3     5 1    20 1    21 1    22 1     0 0     0 0   -7.758740   -1.900030   13.888700     1XA   0  0.00000  0.00000 DERZ C9     14
   3     5 1    23 1    24 1    25 1     0 0     0 0   -5.893600   -3.385560   13.006200     1XA   0  0.00000  0.00000 DERZ C10    15
  25     6 1    17 1    18 1     0 0     0 0     0 0   -8.617900   -4.912710   12.849600     1XA   0 -0.83340 -0.83340 DERZ N11    16
   3    16 1    26 1    27 1    28 1     0 0     0 0   -8.507680   -4.335500   11.505400     1XA   0  0.48950  0.48950 DERZ C12    17
   3    16 1    29 1    30 1    31 1     0 0     0 0   -9.471250   -6.117180   12.943200     1XA   0  0.48950  0.48950 DERZ C13    18
  43     4 1     0 0     0 0     0 0     0 0     0 0   -5.952100   -2.694170   15.804400     1XA   0  0.37000  0.37000 DERZ H3     19
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.058490   -1.079300   14.084300     1XA   0  0.00000  0.00000 DERZ H91    20
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.567190   -1.815200   14.623200     1XA   0  0.00000  0.00000 DERZ H92    21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.196700   -1.726420   12.904100     1XA   0  0.00000  0.00000 DERZ H93    22
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.190760   -3.161360   11.979200     1XA   0  0.00000  0.00000 DERZ H101   23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.081860   -2.693130   13.259700     1XA   0  0.00000  0.00000 DERZ H102   24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.476320   -4.398950   13.021400     1XA   0  0.00000  0.00000 DERZ H103   25
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.455010   -3.249520   11.539700     1XA   0  0.00000  0.00000 DERZ H121   26
  41    17 1     0 0     0 0     0 0     0 0     0 0   -7.624770   -4.746550   11.009000     1XA   0  0.00000  0.00000 DERZ H122   27
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.393240   -4.590010   10.913400     1XA   0  0.00000  0.00000 DERZ H123   28
  41    18 1     0 0     0 0     0 0     0 0     0 0   -9.562480   -6.582230   11.955300     1XA   0  0.00000  0.00000 DERZ H131   29
  41    18 1     0 0     0 0     0 0     0 0     0 0  -10.471400   -5.839030   13.280100     1XA   0  0.00000  0.00000 DERZ H132   30
  41    18 1     0 0     0 0     0 0     0 0     0 0   -9.010640   -6.864990   13.593200     1XA   0  0.00000  0.00000 DERZ H133   31
   19    [DESWUT,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0   -9.115250   -6.294330   17.305099     1XA   0 -0.08000 -0.08000 UNCH S1      1
   2     1 1     3 2    19 1     0 0     0 0     0 0   -7.929110   -6.673570   16.135300     1XA   0  0.22810  0.22810 UNCH C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -7.876380   -5.887730   15.085900     1XA   0 -0.56530 -0.56530 UNCH N3      3
   2     3 1     5 2     7 1     0 0     0 0     0 0   -8.848820   -4.883790   15.197600     1XA   0  0.14120  0.14120 UNCH C4      4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -9.613500   -4.950600   16.359200     1XA   0  0.12400  0.12400 UNCH C5      5
  25     5 1    12 1    13 1     0 0     0 0     0 0  -10.611500   -4.140290   16.781799     1XA   0 -0.88400 -0.88400 UNCH N6      6
   2     4 1     8 2     9 1     0 0     0 0     0 0   -9.028920   -3.867470   14.155400     1XA   0  0.80600  0.80600 UNCH C7      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -9.922460   -3.024190   14.173500     1XA   0 -0.57000 -0.57000 UNCH O8      8
  16     7 1    10 1     0 0     0 0     0 0     0 0   -8.096490   -3.969760   13.160700     1XA   0 -0.43000 -0.43000 UNCH O9      9
   3     9 1    11 1    14 1    15 1     0 0     0 0   -8.202400   -3.018510   12.094400     1XA   0  0.28000  0.28000 UNCH C10    10
   3    10 1    16 1    17 1    18 1     0 0     0 0   -7.461100   -1.744220   12.452800     1XA   0  0.00000  0.00000 UNCH C11    11
  43     6 1     0 0     0 0     0 0     0 0     0 0  -11.025300   -3.474780   16.126301     1XA   0  0.40000  0.40000 UNCH H61    12
  43     6 1     0 0     0 0     0 0     0 0     0 0  -11.245100   -4.456930   17.509300     1XA   0  0.40000  0.40000 UNCH H62    13
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.742370   -3.474730   11.211700     1XA   0  0.00000  0.00000 UNCH H101   14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.249540   -2.816500   11.841600     1XA   0  0.00000  0.00000 UNCH H102   15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.416990   -1.963350   12.699300     1XA   0  0.00000  0.00000 UNCH H111   16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.902520   -1.266730   13.333300     1XA   0  0.00000  0.00000 UNCH H112   17
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.485970   -1.034210   11.621400     1XA   0  0.00000  0.00000 UNCH H113   18
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.263150   -7.517830   16.257401     1XA   0  0.15000  0.15000 UNCH H2     19
    9    [DESYOP,9,9,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  24     3 3     0 0     0 0     0 0     0 0     0 0   -7.193450   -3.840870   12.578500     1XA   0 -0.55710 -0.55710 UNCH N11     1
  25     4 1     6 1     7 1     0 0     0 0     0 0   -8.477390   -5.193980   15.450000     1XA   0 -0.90000 -0.90000 UNCH N21     2
   1     1 3     4 1     0 0     0 0     0 0     0 0   -7.899740   -3.959970   13.492100     1XA   0  0.49210  0.49210 UNCH C11     3
   2     2 1     3 1     5 2     0 0     0 0     0 0   -8.780450   -4.138730   14.614000     1XA   0  0.16500  0.16500 UNCH C21     4
   2     4 2     8 1     9 1     0 0     0 0     0 0   -9.822630   -3.318860   14.796900     1XA   0 -0.30000 -0.30000 UNCH C31     5
  43     2 1     0 0     0 0     0 0     0 0     0 0   -7.977110   -5.952530   14.988300     1XA   0  0.40000  0.40000 UNCH H211    6
  43     2 1     0 0     0 0     0 0     0 0     0 0   -9.267690   -5.524060   15.997000     1XA   0  0.40000  0.40000 UNCH H221    7
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.492500   -3.434990   15.641700     1XA   0  0.15000  0.15000 UNCH H311    8
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.026700   -2.498810   14.113900     1XA   0  0.15000  0.15000 UNCH H321    9
   29    [DEWHOC,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    18 1    17 1     2 1     0 0     0 0     0 0   -8.367600   -5.580570   14.071800     1XA   0 -0.42710 -0.42710 DEWH N1      1
  25     1 1     9 2     0 0     0 0     0 0     0 0   -8.569780   -6.023990   15.350700     1XA   0 -0.49200 -0.49200 DEWH N2      2
  16    20 1     8 1     0 0     0 0     0 0     0 0   -9.803510   -4.968600   18.560900     1XA   0 -0.65000 -0.65000 DEWH O1      3
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.040310   -6.990390   17.927200     1XA   0 -0.57000 -0.57000 DEWH O2      4
  15    10 2     0 0     0 0     0 0     0 0     0 0  -10.033100   -3.171020   16.785000     1XA   0 -0.57000 -0.57000 DEWH O3      5
  16    14 1    13 1     0 0     0 0     0 0     0 0  -10.203700   -0.672415   12.235600     1XA   0 -0.36250 -0.36250 DEWH O4      6
  16    15 1    14 1     0 0     0 0     0 0     0 0   -9.168260   -2.160620   10.647400     1XA   0 -0.36250 -0.36250 DEWH O5      7
   2     3 1     4 2     9 1     0 0     0 0     0 0   -9.316700   -5.835200   17.656300     1XA   0  0.72000  0.72000 DEWH C1      8
   2     2 2     8 1    10 1     0 0     0 0     0 0   -9.130880   -5.260690   16.243200     1XA   0  0.45000  0.45000 DEWH C2      9
   2     5 2     9 1    11 1     0 0     0 0     0 0   -9.578110   -3.878400   15.893100     1XA   0  0.48380  0.48380 DEWH C3     10
   2    10 1    17 2    12 1     0 0     0 0     0 0   -9.457000   -3.445880   14.503900     1XA   0  0.08620  0.08620 DEWH C4     11
   2    11 1    21 1    13 2     0 0     0 0     0 0   -9.941950   -2.185570   14.123400     1XA   0 -0.15000 -0.15000 DEWH C5     12
   2     6 1    12 2    15 1     0 0     0 0     0 0   -9.801260   -1.838570   12.803200     1XA   0  0.08250  0.08250 DEWH C6     13
   3     6 1     7 1    23 1    22 1     0 0     0 0   -9.799290   -0.880643   10.865800     1XA   0  0.56000  0.56000 DEWH C7     14
   2     7 1    13 1    16 2     0 0     0 0     0 0   -9.211460   -2.687330   11.900800     1XA   0  0.08250  0.08250 DEWH C8     15
   2    15 2    24 1    17 1     0 0     0 0     0 0   -8.727350   -3.930630   12.267500     1XA   0 -0.15000 -0.15000 DEWH C9     16
   2     1 1    11 2    16 1     0 0     0 0     0 0   -8.842640   -4.345700   13.606100     1XA   0  0.10000  0.10000 DEWH C10    17
   3     1 1    26 1    25 1    19 1     0 0     0 0   -7.765480   -6.579890   13.175800     1XA   0  0.36910  0.36910 DEWH C11    18
   3    18 1    29 1    28 1    27 1     0 0     0 0   -8.836620   -7.419270   12.495800     1XA   0  0.00000  0.00000 DEWH C12    19
  42     3 1     0 0     0 0     0 0     0 0     0 0  -10.006900   -4.070920   18.200899     1XA   0  0.50000  0.50000 DEWH H1     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.408800   -1.510810   14.832700     1XA   0  0.15000  0.15000 DEWH H5     21
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.684900   -0.811725   10.223700     1XA   0  0.00000  0.00000 DEWH H71    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -9.095460   -0.089400   10.583100     1XA   0  0.00000  0.00000 DEWH H72    23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.273790   -4.548810   11.502000     1XA   0  0.15000  0.15000 DEWH H9     24
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.104040   -6.114230   12.437300     1XA   0  0.00000  0.00000 DEWH H111   25
  41    18 1     0 0     0 0     0 0     0 0     0 0   -7.118830   -7.246190   13.761700     1XA   0  0.00000  0.00000 DEWH H112   26
  41    19 1     0 0     0 0     0 0     0 0     0 0   -8.373690   -8.179280   11.858700     1XA   0  0.00000  0.00000 DEWH H121   27
  41    19 1     0 0     0 0     0 0     0 0     0 0   -9.493060   -6.806650   11.870300     1XA   0  0.00000  0.00000 DEWH H122   28
  41    19 1     0 0     0 0     0 0     0 0     0 0   -9.462730   -7.930300   13.234800     1XA   0  0.00000  0.00000 DEWH H123   29
   36    [DEWJEU,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     5 1     6 1     7 1     0 0     0 0   -8.097210   -2.026190   16.525801     1XA   0  0.59950  0.59950 UNCH SI1     1
  25     1 1     3 1     4 1     0 0     0 0     0 0   -8.513230   -3.234870   15.335300     1XA   0 -0.55800 -0.55800 UNCH N1      2
   2     2 1     8 1    19 2     0 0     0 0     0 0   -7.574360   -3.905990   14.524500     1XA   0 -0.05000 -0.05000 UNCH C1      3
   2     2 1     9 1    20 2     0 0     0 0     0 0   -9.848750   -3.631540   15.098200     1XA   0 -0.05000 -0.05000 UNCH C2      4
   3     1 1    10 1    11 1    12 1     0 0     0 0   -6.255710   -1.753230   16.570801     1XA   0 -0.08050 -0.08050 UNCH C3      5
   3     1 1    13 1    14 1    15 1     0 0     0 0   -8.697270   -2.645460   18.179501     1XA   0 -0.08050 -0.08050 UNCH C4      6
   3     1 1    16 1    17 1    18 1     0 0     0 0   -8.970580   -0.449744   16.045799     1XA   0 -0.08050 -0.08050 UNCH C5      7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -6.532300   -3.639970   14.664700     1XA   0  0.15000  0.15000 UNCH H1      8
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.607800   -3.140920   15.700300     1XA   0  0.15000  0.15000 UNCH H2      9
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.723390   -2.672230   16.834499     1XA   0  0.00000  0.00000 UNCH H31    10
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.881090   -1.405270   15.603300     1XA   0  0.00000  0.00000 UNCH H32    11
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.998480   -0.995494   17.317600     1XA   0  0.00000  0.00000 UNCH H33    12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.783070   -2.780100   18.183599     1XA   0  0.00000  0.00000 UNCH H41    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.235510   -3.605890   18.428101     1XA   0  0.00000  0.00000 UNCH H42    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.444950   -1.935060   18.972700     1XA   0  0.00000  0.00000 UNCH H43    15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.668810   -0.124904   15.045300     1XA   0  0.00000  0.00000 UNCH H51    16
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.056800   -0.580838   16.046400     1XA   0  0.00000  0.00000 UNCH H52    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.729920    0.354355   16.747900     1XA   0  0.00000  0.00000 UNCH H53    18
   2     3 2    21 1    22 1     0 0     0 0     0 0   -7.919250   -4.835860   13.611800     1XA   0 -0.05000 -0.05000 UNCH C2B    19
   2     4 2    21 1    23 1     0 0     0 0     0 0  -10.193600   -4.561410   14.185500     1XA   0 -0.05000 -0.05000 UNCH C1B    20
  25    19 1    20 1    24 1     0 0     0 0     0 0   -9.254770   -5.232530   13.374700     1XA   0 -0.55800 -0.55800 UNCH N1B    21
  41    19 1     0 0     0 0     0 0     0 0     0 0   -7.160160   -5.326480   13.009700     1XA   0  0.15000  0.15000 UNCH H2B    22
  41    20 1     0 0     0 0     0 0     0 0     0 0  -11.235700   -4.827440   14.045300     1XA   0  0.15000  0.15000 UNCH H1B    23
  60    21 1    25 1    26 1    27 1     0 0     0 0   -9.670790   -6.441210   12.184200     1XA   0  0.59950  0.59950 UNCH SI1B   24
   3    24 1    28 1    29 1    30 1     0 0     0 0  -11.512300   -6.714170   12.139200     1XA   0 -0.08050 -0.08050 UNCH C3B    25
   3    24 1    31 1    32 1    33 1     0 0     0 0   -9.070730   -5.821940   10.530500     1XA   0 -0.08050 -0.08050 UNCH C4B    26
   3    24 1    34 1    35 1    36 1     0 0     0 0   -8.797420   -8.017660   12.664200     1XA   0 -0.08050 -0.08050 UNCH C5B    27
  41    25 1     0 0     0 0     0 0     0 0     0 0  -12.044600   -5.795170   11.875500     1XA   0  0.00000  0.00000 UNCH H31B   28
  41    25 1     0 0     0 0     0 0     0 0     0 0  -11.886900   -7.062130   13.106700     1XA   0  0.00000  0.00000 UNCH H32B   29
  41    25 1     0 0     0 0     0 0     0 0     0 0  -11.769500   -7.471910   11.392400     1XA   0  0.00000  0.00000 UNCH H33B   30
  41    26 1     0 0     0 0     0 0     0 0     0 0   -7.984930   -5.687300   10.526400     1XA   0  0.00000  0.00000 UNCH H41B   31
  41    26 1     0 0     0 0     0 0     0 0     0 0   -9.532490   -4.861510   10.281900     1XA   0  0.00000  0.00000 UNCH H42B   32
  41    26 1     0 0     0 0     0 0     0 0     0 0   -9.323050   -6.532340    9.737270     1XA   0  0.00000  0.00000 UNCH H43B   33
  41    27 1     0 0     0 0     0 0     0 0     0 0   -9.099190   -8.342490   13.664700     1XA   0  0.00000  0.00000 UNCH H51B   34
  41    27 1     0 0     0 0     0 0     0 0     0 0   -7.711180   -7.886560   12.663600     1XA   0  0.00000  0.00000 UNCH H52B   35
  41    27 1     0 0     0 0     0 0     0 0     0 0   -9.038080   -8.821760   11.962100     1XA   0  0.00000  0.00000 UNCH H53B   36
   27    [DEXCIS,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     2 2     0 0     0 0     0 0     0 0     0 0   -7.801230   -7.590430   15.314300     1XA   0 -0.57000 -0.57000 UNCH O1      1
   2     1 2     5 1     3 1     0 0     0 0     0 0   -8.266770   -6.925590   14.422000     1XA   0  0.57700  0.57700 UNCH C1      2
   3     2 1    15 1     6 1     4 1     0 0     0 0   -9.529510   -6.090160   14.118300     1XA   0  0.05300  0.05300 UNCH C2      3
   3     3 1    16 1     9 1     5 1     0 0     0 0   -8.611190   -5.424030   13.042000     1XA   0  0.33300  0.33300 UNCH C3      4
  25     2 1     4 1    17 1     0 0     0 0     0 0   -7.699500   -6.571430   13.233800     1XA   0 -0.65500 -0.65500 UNCH N1      5
   3     3 1    18 1     8 1     7 1     0 0     0 0  -10.080900   -5.271370   15.272700     1XA   0  0.28000  0.28000 UNCH C4      6
   3     6 1    21 1    20 1    19 1     0 0     0 0  -11.125400   -4.277270   14.783800     1XA   0  0.00000  0.00000 UNCH C5      7
  16     6 1    27 1     0 0     0 0     0 0     0 0  -10.732700   -6.158740   16.182199     1XA   0 -0.68000 -0.68000 UNCH O2      8
   2     4 1    14 1    10 2     0 0     0 0     0 0   -7.955260   -3.991070   13.268600     1XA   0 -0.10800 -0.10800 UNCH C6      9
   2     9 2    22 1    11 1     0 0     0 0     0 0   -8.282430   -2.904420   12.430400     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2    10 1    23 1    12 2     0 0     0 0     0 0   -7.726710   -1.633320   12.604500     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 2    24 1    13 1     0 0     0 0     0 0   -6.815650   -1.408140   13.629300     1XA   0 -0.15000 -0.15000 UNCH C9     12
   2    12 1    25 1    14 2     0 0     0 0     0 0   -6.461450   -2.452870   14.474500     1XA   0 -0.15000 -0.15000 UNCH C10    13
   2     9 1    13 2    26 1     0 0     0 0     0 0   -7.021980   -3.721060   14.292900     1XA   0 -0.15000 -0.15000 UNCH C11    14
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.316100   -6.712930   13.665300     1XA   0  0.00000  0.00000 UNCH H2     15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.066500   -5.491130   12.043000     1XA   0  0.00000  0.00000 UNCH H3     16
  43     5 1     0 0     0 0     0 0     0 0     0 0   -6.688440   -6.556160   13.213600     1XA   0  0.37000  0.37000 UNCH H1     17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.286080   -4.754000   15.819000     1XA   0  0.00000  0.00000 UNCH H4     18
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.706700   -3.548740   14.085900     1XA   0  0.00000  0.00000 UNCH H15    19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.951300   -4.793530   14.281200     1XA   0  0.00000  0.00000 UNCH H25    20
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.561800   -3.734170   15.629100     1XA   0  0.00000  0.00000 UNCH H35    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.992050   -3.053260   11.617400     1XA   0  0.15000  0.15000 UNCH H7     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.005900   -0.822243   11.936700     1XA   0  0.15000  0.15000 UNCH H8     23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.380250   -0.422010   13.767200     1XA   0  0.15000  0.15000 UNCH H9     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.746780   -2.285710   15.276700     1XA   0  0.15000  0.15000 UNCH H10    25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.720750   -4.516200   14.974200     1XA   0  0.15000  0.15000 UNCH H11    26
  42     8 1     0 0     0 0     0 0     0 0     0 0  -10.917700   -5.662980   16.998800     1XA   0  0.40000  0.40000 UNCH H5     27
   24    [DEXGIW,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1    10 1    16 1     0 0     0 0     0 0   -8.219640   -6.174290   15.791600     1XA   0 -0.49400 -0.49400 DEXC N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0   -8.604930   -7.491680   15.775100     1XA   0  0.56900  0.56900 DEXC C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -8.451980   -8.216400   16.756100     1XA   0 -0.57000 -0.57000 DEXC O2      3
   3     2 1     5 1    17 1    18 1     0 0     0 0   -9.328970   -7.978170   14.534200     1XA   0  0.06100  0.06100 DEXC C3      4
   3     4 1     6 1    19 1    20 1     0 0     0 0   -8.793620   -7.329730   13.272200     1XA   0  0.25560  0.25560 DEXC C4      5
  25     5 1     7 1    10 1     0 0     0 0     0 0   -8.629760   -5.903360   13.462100     1XA   0  0.04760  0.04760 DEXC N5      6
   2     6 1     8 2    21 1     0 0     0 0     0 0   -8.664870   -4.927920   12.513500     1XA   0 -0.30160 -0.30160 DEXC C6      7
   2     7 2     9 1    22 1     0 0     0 0     0 0   -8.332670   -3.741070   13.136300     1XA   0 -0.15000 -0.15000 DEXC C7      8
   2     8 1    10 2    11 1     0 0     0 0     0 0   -8.084890   -4.011880   14.523300     1XA   0 -0.08600 -0.08600 DEXC C8      9
   2     1 1     6 1     9 2     0 0     0 0     0 0   -8.308250   -5.370730   14.678100     1XA   0 -0.08760 -0.08760 DEXC C9     10
   2     9 1    12 2    13 1     0 0     0 0     0 0   -7.687290   -3.112990   15.607400     1XA   0  0.71600  0.71600 DEXC C10    11
  15    11 2     0 0     0 0     0 0     0 0     0 0   -7.468380   -3.523210   16.744801     1XA   0 -0.57000 -0.57000 DEXC O10    12
  25    11 1    14 1    23 1     0 0     0 0     0 0   -7.572860   -1.791000   15.251900     1XA   0 -0.49000 -0.49000 DEXC N11    13
   2    13 1    15 2    24 1     0 0     0 0     0 0   -7.266200   -0.797722   16.134501     1XA   0  0.57000  0.57000 DEXC C12    14
  15    14 2     0 0     0 0     0 0     0 0     0 0   -7.240470    0.383056   15.809200     1XA   0 -0.57000 -0.57000 DEXC O13    15
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.857390   -5.788280   16.661501     1XA   0  0.37000  0.37000 DEXC H1     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.227210   -9.066120   14.462700     1XA   0  0.00000  0.00000 DEXC H31    17
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.392200   -7.743470   14.665500     1XA   0  0.00000  0.00000 DEXC H32    18
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.471740   -7.493470   12.428700     1XA   0  0.00000  0.00000 DEXC H41    19
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.803880   -7.724460   13.015400     1XA   0  0.00000  0.00000 DEXC H42    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.901610   -5.146090   11.479600     1XA   0  0.15000  0.15000 DEXC H6     21
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.265720   -2.789670   12.624700     1XA   0  0.15000  0.15000 DEXC H7     22
  43    13 1     0 0     0 0     0 0     0 0     0 0   -7.786510   -1.483620   14.318000     1XA   0  0.37000  0.37000 DEXC H11    23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.050640   -1.140580   17.159700     1XA   0  0.06000  0.06000 DEXC H12    24
   20    [DEZDUH,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  56     7 1     0 0     0 0     0 0     0 0     0 0   -8.794360   -2.394000   15.602300     1XA   0 -0.29800 -0.29800 DEXG F1      1
  56     8 1     0 0     0 0     0 0     0 0     0 0   -8.810570   -3.383930   12.484600     1XA   0 -0.29800 -0.29800 DEXG F2      2
  56     9 1     0 0     0 0     0 0     0 0     0 0   -6.460230   -4.950000   13.035900     1XA   0 -0.34000 -0.34000 DEXG F3      3
  56     9 1     0 0     0 0     0 0     0 0     0 0   -6.388560   -2.984920   14.011900     1XA   0 -0.34000 -0.34000 DEXG F4      4
  56    14 1     0 0     0 0     0 0     0 0     0 0  -11.207900   -2.663010   14.033700     1XA   0 -0.34000 -0.34000 DEXG F5      5
  56    14 1     0 0     0 0     0 0     0 0     0 0  -11.332500   -3.700840   15.964100     1XA   0 -0.34000 -0.34000 DEXG F6      6
   3     1 1     8 1    11 1    14 1     0 0     0 0   -9.198910   -3.508760   14.970000     1XA   0  0.29800  0.29800 DEXG C1      7
   3     2 1     7 1     9 1    12 1     0 0     0 0   -8.517210   -3.970450   13.657600     1XA   0  0.29800  0.29800 DEXG C2      8
   3     3 1     4 1     8 1    10 1     0 0     0 0   -7.046780   -4.157030   13.956200     1XA   0  0.68000  0.68000 DEXG C3      9
   3     9 1    11 1    15 1    16 1     0 0     0 0   -7.126730   -4.838720   15.307200     1XA   0  0.00000  0.00000 DEXG C4     10
   3     7 1    10 1    12 1    17 1     0 0     0 0   -8.643010   -4.895090   15.443800     1XA   0  0.00000  0.00000 DEXG C5     11
   3     8 1    11 1    13 1    18 1     0 0     0 0   -9.250570   -5.299390   14.046900     1XA   0  0.00000  0.00000 DEXG C6     12
   3    12 1    14 1    19 1    20 1     0 0     0 0  -10.743300   -4.995880   14.069100     1XA   0  0.00000  0.00000 DEXG C7     13
   3     5 1     6 1     7 1    13 1     0 0     0 0  -10.691300   -3.657630   14.778000     1XA   0  0.68000  0.68000 DEXG C8     14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.687250   -5.840140   15.296000     1XA   0  0.00000  0.00000 DEXG H4     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.673780   -4.241350   16.103600     1XA   0  0.00000  0.00000 DEXG H4_    16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.068850   -5.346930   16.340799     1XA   0  0.00000  0.00000 DEXG H5     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.915170   -6.231410   13.589800     1XA   0  0.00000  0.00000 DEXG H6     18
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.297400   -5.748080   14.637700     1XA   0  0.00000  0.00000 DEXG H7     19
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.152100   -4.916830   13.057700     1XA   0  0.00000  0.00000 DEXG H7_    20
   28    [DEZNIF,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    15 1     5 1     3 2     2 2     0 0     0 0   -9.061830   -6.034130   11.944500     1XA   0  1.17180  1.17180 DEZN S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.804880   -5.655130   11.325900     1XA   0 -0.65000 -0.65000 DEZN O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.336800   -5.629440   11.381300     1XA   0 -0.65000 -0.65000 DEZN O2      3
  25    13 1     5 2     0 0     0 0     0 0     0 0   -8.970850   -6.187700   14.568400     1XA   0 -0.62100 -0.62100 DEZN N1      4
   2     1 1     4 2     6 1     0 0     0 0     0 0   -9.016310   -5.286810   13.624100     1XA   0  0.41200  0.41200 DEZN C2      5
   3     5 1    27 1    14 1     7 1     0 0     0 0   -9.020160   -3.767140   13.832100     1XA   0  0.19920  0.19920 DEZN C3      6
   2     6 1    16 1     8 2     0 0     0 0     0 0  -10.390800   -3.299370   14.248300     1XA   0 -0.28820 -0.28820 DEZN C4      7
   2     7 2    17 1     9 1     0 0     0 0     0 0  -10.762000   -2.549790   15.296100     1XA   0 -0.15000 -0.15000 DEZN C5      8
   2     8 1    18 1    10 2     0 0     0 0     0 0   -9.933990   -1.970190   16.323400     1XA   0 -0.15000 -0.15000 DEZN C6      9
   2     9 2    19 1    11 1     0 0     0 0     0 0   -8.735490   -2.409750   16.733200     1XA   0 -0.28820 -0.28820 DEZN C7     10
   3    10 1    28 1    14 1    12 1     0 0     0 0   -7.946020   -3.552610   16.144400     1XA   0  0.27640  0.27640 DEZN C8     11
   2    11 1    20 1    13 2     0 0     0 0     0 0   -8.508800   -4.866830   16.600800     1XA   0 -0.28820 -0.28820 DEZN C9     12
   2     4 1    12 2    21 1     0 0     0 0     0 0   -8.944690   -5.921520   15.903100     1XA   0  0.02100  0.02100 DEZN C10    13
   3     6 1    11 1    23 1    22 1     0 0     0 0   -7.787890   -3.372640   14.637700     1XA   0  0.00000  0.00000 DEZN C11    14
   3     1 1    26 1    25 1    24 1     0 0     0 0   -9.074670   -7.786970   12.205200     1XA   0  0.10520  0.10520 DEZN C12    15
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.192300   -3.615940   13.577200     1XA   0  0.15000  0.15000 DEZN H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.822200   -2.313570   15.396200     1XA   0  0.15000  0.15000 DEZN H5     17
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.378800   -1.124390   16.846901     1XA   0  0.15000  0.15000 DEZN H6     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.258250   -1.885700   17.559799     1XA   0  0.15000  0.15000 DEZN H7     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.578790   -4.957520   17.685801     1XA   0  0.15000  0.15000 DEZN H9     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.308860   -6.762460   16.496901     1XA   0  0.15000  0.15000 DEZN H10    21
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.926720   -3.966220   14.299100     1XA   0  0.00000  0.00000 DEZN H111   22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.528790   -2.328100   14.414300     1XA   0  0.00000  0.00000 DEZN H112   23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.963910   -8.058220   12.776900     1XA   0  0.00000  0.00000 DEZN H121   24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.106250   -8.270740   11.226300     1XA   0  0.00000  0.00000 DEZN H122   25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.162810   -8.079160   12.728900     1XA   0  0.00000  0.00000 DEZN H123   26
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.865680   -3.348540   12.827100     1XA   0  0.00000  0.00000 DEZN H1     27
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.935870   -3.477570   16.571400     1XA   0  0.00000  0.00000 DEZN H2     28
   18    [DEZXEL,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     7 1    10 1     0 0     0 0     0 0   -7.788800   -3.564980   14.134500     1XA   0 -0.27800 -0.27800 DEZW N1      1
   2     1 1     3 2    12 1     0 0     0 0     0 0   -7.212220   -4.753370   14.556500     1XA   0  0.24900  0.24900 DEZW C2      2
   2     2 2     4 1    14 1     0 0     0 0     0 0   -7.794600   -5.888510   14.975000     1XA   0 -0.15000 -0.15000 DEZW C3      3
   2     3 1     5 2    15 1     0 0     0 0     0 0   -9.178090   -6.233540   15.118500     1XA   0 -0.15000 -0.15000 DEZW C4      4
   2     4 2     6 1    16 1     0 0     0 0     0 0  -10.230300   -5.460130   14.853000     1XA   0 -0.15000 -0.15000 DEZW C5      5
   2     5 1     7 2    13 1     0 0     0 0     0 0  -10.215700   -4.106900   14.363400     1XA   0  0.14000  0.14000 DEZW C6      6
   2     1 1     6 2     8 1     0 0     0 0     0 0   -9.153460   -3.334400   14.069600     1XA   0 -0.02920 -0.02920 DEZW C7      7
   3     7 1     9 1    17 1    18 1     0 0     0 0   -9.307490   -1.931410   13.564200     1XA   0  0.41820  0.41820 DEZW C8      8
  16     8 1    10 1     0 0     0 0     0 0     0 0   -7.987620   -1.441380   13.369100     1XA   0 -0.43000 -0.43000 DEZW O9      9
   2     1 1     9 1    11 2     0 0     0 0     0 0   -7.099370   -2.424790   13.712800     1XA   0  0.78000  0.78000 DEZW C10    10
  15    10 2     0 0     0 0     0 0     0 0     0 0   -5.899270   -2.220410   13.622600     1XA   0 -0.57000 -0.57000 DEZW O11    11
  57     2 1     0 0     0 0     0 0     0 0     0 0   -5.462800   -4.822600   14.557800     1XA   0 -0.14000 -0.14000 DEZW CL12   12
  57     6 1     0 0     0 0     0 0     0 0     0 0  -11.832900   -3.451740   14.148300     1XA   0 -0.14000 -0.14000 DEZW CL13   13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.140840   -6.714040   15.264700     1XA   0  0.15000  0.15000 DEZW H1     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.365630   -7.242560   15.486000     1XA   0  0.15000  0.15000 DEZW H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.214000   -5.897630   15.024600     1XA   0  0.15000  0.15000 DEZW H3     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.828770   -1.891740   12.602500     1XA   0  0.00000  0.00000 DEZW H4     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.805900   -1.281300   14.290300     1XA   0  0.00000  0.00000 DEZW H5     18
   28    [DHOADS01,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    11 1    12 2    18 1     0 0     0 0     0 0   -5.959480   -4.405360   16.894800     1XA   0  0.47000  0.47000 DHOA C1      1
   2     3 2    12 1    15 1     0 0     0 0     0 0   -7.711620   -4.360910   15.539800     1XA   0  0.10540  0.10540 DHOA C2      2
   2     2 2     4 1    14 1     0 0     0 0     0 0   -7.544710   -3.013250   15.265600     1XA   0  0.22720  0.22720 DHOA C3      3
   2     3 1    11 2    13 1     0 0     0 0     0 0   -6.461710   -2.372950   15.890900     1XA   0  0.41000  0.41000 DHOA C4      4
   2    14 2    15 1    21 1     0 0     0 0     0 0   -9.268350   -3.622270   14.159000     1XA   0  0.03650  0.03650 DHOA C5      5
   3     7 1    15 1    16 1    22 1     0 0     0 0   -9.376060   -6.070300   14.793600     1XA   0  0.67380  0.67380 DHOA C6      6
   2     6 1     8 2    23 1     0 0     0 0     0 0  -10.337100   -6.311960   15.903300     1XA   0 -0.28820 -0.28820 DHOA C7      7
   2     7 2     9 1    24 1     0 0     0 0     0 0  -11.503300   -6.736080   15.418900     1XA   0 -0.28820 -0.28820 DHOA C8      8
   3     8 1    10 1    16 1    25 1     0 0     0 0  -11.432100   -6.821120   13.937000     1XA   0  0.41820  0.41820 DHOA C9      9
   3     9 1    17 1    26 1    27 1     0 0     0 0  -12.524600   -6.029000   13.212800     1XA   0  0.28000  0.28000 DHOA C10    10
  25     1 1     4 2     0 0     0 0     0 0     0 0   -5.678410   -3.095040   16.724600     1XA   0 -0.62000 -0.62000 DHOA N1     11
  25     1 2     2 1     0 0     0 0     0 0     0 0   -6.958470   -5.127610   16.346001     1XA   0 -0.56700 -0.56700 DHOA N2     12
  25     4 1    19 1    20 1     0 0     0 0     0 0   -6.166990   -1.027680   15.712500     1XA   0 -0.90000 -0.90000 DHOA N3     13
  25     3 1     5 2     0 0     0 0     0 0     0 0   -8.529720   -2.560660   14.411000     1XA   0 -0.56530 -0.56530 DHOA N4     14
  25     2 1     5 1     6 1     0 0     0 0     0 0   -8.813440   -4.733220   14.818000     1XA   0  0.04760  0.04760 DHOA N5     15
  16     6 1     9 1     0 0     0 0     0 0     0 0  -10.145600   -6.251030   13.580500     1XA   0 -0.56000 -0.56000 DHOA O1     16
  16    10 1    28 1     0 0     0 0     0 0     0 0  -12.369700   -6.159110   11.799000     1XA   0 -0.68000 -0.68000 DHOA O2     17
  41     1 1     0 0     0 0     0 0     0 0     0 0   -5.294430   -4.945640   17.562901     1XA   0  0.15000  0.15000 DHOA H1     18
  43    13 1     0 0     0 0     0 0     0 0     0 0   -5.625730   -0.648205   16.477400     1XA   0  0.40000  0.40000 DHOA H2     19
  43    13 1     0 0     0 0     0 0     0 0     0 0   -6.951070   -0.484322   15.369100     1XA   0  0.40000  0.40000 DHOA H3     20
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.135900   -3.641410   13.511600     1XA   0  0.15000  0.15000 DHOA H4     21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.555470   -6.795510   14.792100     1XA   0  0.00000  0.00000 DHOA H5     22
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.095900   -6.184370   16.948900     1XA   0  0.15000  0.15000 DHOA H6     23
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.366200   -7.011250   16.008499     1XA   0  0.15000  0.15000 DHOA H7     24
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.429800   -7.863790   13.600400     1XA   0  0.00000  0.00000 DHOA H8     25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.466200   -4.961170   13.449500     1XA   0  0.00000  0.00000 DHOA H9     26
  41    10 1     0 0     0 0     0 0     0 0     0 0  -13.521400   -6.392990   13.480100     1XA   0  0.00000  0.00000 DHOA H10    27
  42    17 1     0 0     0 0     0 0     0 0     0 0  -11.429000   -5.977480   11.610400     1XA   0  0.40000  0.40000 DHOA H11    28
   32    [DICKIJ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    13 1     2 1     0 0     0 0     0 0     0 0  -12.570900   -5.675230   14.046400     1XA   0 -0.08000 -0.08000 DICK S1      1
   2     1 1    20 1     3 2     0 0     0 0     0 0  -11.937500   -7.153020   14.585600     1XA   0 -0.11000 -0.11000 DICK C2      2
   2     2 2    21 1    12 1     0 0     0 0     0 0  -10.570900   -7.197100   14.465200     1XA   0 -0.15000 -0.15000 DICK C3      3
   2    14 1    12 1     5 2     0 0     0 0     0 0   -8.646510   -5.651500   13.640100     1XA   0 -0.14350 -0.14350 DICK C4      4
   2     4 2    22 1    11 1     0 0     0 0     0 0   -8.354970   -4.389460   13.077700     1XA   0 -0.15000 -0.15000 DICK C5      5
   2    23 1    11 1     7 2     0 0     0 0     0 0   -9.034850   -2.211120   12.227100     1XA   0 -0.15000 -0.15000 DICK C6      6
   2     6 2    24 1     8 1     0 0     0 0     0 0  -10.035400   -1.281140   11.939500     1XA   0 -0.15000 -0.15000 DICK C7      7
   2     7 1    25 1     9 2     0 0     0 0     0 0  -11.366600   -1.585140   12.204700     1XA   0 -0.15000 -0.15000 DICK C8      8
   2     8 2    26 1    10 1     0 0     0 0     0 0  -11.703100   -2.820920   12.757800     1XA   0 -0.15000 -0.15000 DICK C9      9
   2     9 1    13 1    11 2     0 0     0 0     0 0  -10.701300   -3.772860   13.054300     1XA   0  0.00000  0.00000 DICK C10    10
   2     5 1     6 1    10 2     0 0     0 0     0 0   -9.351750   -3.460330   12.785300     1XA   0  0.00000  0.00000 DICK C11    11
   2     3 1     4 1    13 2     0 0     0 0     0 0  -10.005100   -5.991030   13.909800     1XA   0  0.00000  0.00000 DICK C12    12
   2     1 1    10 1    12 2     0 0     0 0     0 0  -11.008200   -5.052170   13.620100     1XA   0  0.04000  0.04000 DICK C13    13
   3     4 1    28 1    27 1    15 1     0 0     0 0   -7.487960   -6.566660   13.961900     1XA   0  0.65750  0.65750 DICK C14    14
  25    14 1    19 1    16 1     0 0     0 0     0 0   -6.741310   -6.011320   15.098000     1XA   0 -0.76400 -0.76400 DICK N15    15
   2    15 1    29 1    17 2     0 0     0 0     0 0   -7.293820   -5.605930   16.254101     1XA   0  0.65000  0.65000 DICK C16    16
  25    16 2    30 1    18 1     0 0     0 0     0 0   -6.296460   -5.175470   17.032801     1XA   0 -0.70000 -0.70000 DICK N17    17
   2    17 1    31 1    19 2     0 0     0 0     0 0   -5.089600   -5.300570   16.388599     1XA   0  0.20000  0.20000 DICK C18    18
   2    15 1    18 2    32 1     0 0     0 0     0 0   -5.364210   -5.835070   15.161400     1XA   0  0.20000  0.20000 DICK C19    19
  41     2 1     0 0     0 0     0 0     0 0     0 0  -12.597600   -7.924210   14.961600     1XA   0  0.15000  0.15000 DICK H2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.007500   -8.074890   14.756200     1XA   0  0.15000  0.15000 DICK H3     21
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.316880   -4.130760   12.866300     1XA   0  0.15000  0.15000 DICK H5     22
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.003630   -1.945620   12.003400     1XA   0  0.15000  0.15000 DICK H6     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.776490   -0.318876   11.503400     1XA   0  0.15000  0.15000 DICK H7     24
  41     8 1     0 0     0 0     0 0     0 0     0 0  -12.146400   -0.861813   11.976700     1XA   0  0.15000  0.15000 DICK H8     25
  41     9 1     0 0     0 0     0 0     0 0     0 0  -12.753800   -3.028130   12.947400     1XA   0  0.15000  0.15000 DICK H9     26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.813730   -7.573650   14.237400     1XA   0  0.00000  0.00000 DICK H141   27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -6.827360   -6.655980   13.092000     1XA   0  0.00000  0.00000 DICK H142   28
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.346430   -5.618570   16.515100     1XA   0  0.15000  0.15000 DICK H16    29
  43    17 1     0 0     0 0     0 0     0 0     0 0   -6.429930   -4.800580   17.969500     1XA   0  0.45000  0.45000 DICK H17    30
  41    18 1     0 0     0 0     0 0     0 0     0 0   -4.192340   -4.990900   16.895000     1XA   0  0.15000  0.15000 DICK H18    31
  41    19 1     0 0     0 0     0 0     0 0     0 0   -4.755740   -6.113130   14.317400     1XA   0  0.15000  0.15000 DICK H19    32
   18    [DICPUA,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     9 2     3 1     2 1     0 0     0 0     0 0   -9.530830   -4.587610   15.560400     1XA   0 -0.13600 -0.13600 DICP C1      1
   2     1 1    13 1    10 2     0 0     0 0     0 0   -8.977440   -4.548770   16.858601     1XA   0  0.13880  0.13880 DICP C2      2
   2     1 1     8 1     4 2     0 0     0 0     0 0   -8.918470   -4.337140   14.267700     1XA   0  0.05400  0.05400 DICP C3      3
   2     3 2    14 1     5 1     0 0     0 0     0 0   -9.648520   -3.801590   13.197700     1XA   0 -0.15000 -0.15000 DICP C4      4
   2     4 1    15 1     6 2     0 0     0 0     0 0   -9.032480   -3.555890   11.967100     1XA   0 -0.15000 -0.15000 DICP C5      5
   2     5 2    16 1     7 1     0 0     0 0     0 0   -7.680520   -3.838740   11.792000     1XA   0 -0.15000 -0.15000 DICP C6      6
   2     6 1    17 1     8 2     0 0     0 0     0 0   -6.941770   -4.367590   12.846700     1XA   0 -0.15000 -0.15000 DICP C7      7
   2     3 1     7 2    18 1     0 0     0 0     0 0   -7.555690   -4.614070   14.078000     1XA   0 -0.15000 -0.15000 DICP C8      8
  31     1 2    12 1    11 1     0 0     0 0     0 0  -10.818000   -4.937240   15.727400     1XA   0  0.95300  0.95300 DICP N1      9
  25     2 2    11 1     0 0     0 0     0 0     0 0   -9.861480   -4.854220   17.806299     1XA   0 -0.40970 -0.40970 DICP N2     10
  16     9 1    10 1     0 0     0 0     0 0     0 0  -11.055500   -5.111860   17.136200     1XA   0 -0.11710 -0.11710 DICP O1     11
  18     9 1     0 0     0 0     0 0     0 0     0 0  -11.800000   -5.144530   14.976500     1XA   0 -0.63300 -0.63300 DICP O2     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.966810   -4.305520   17.158501     1XA   0  0.15000  0.15000 DICP H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.705600   -3.559970   13.295200     1XA   0  0.15000  0.15000 DICP H4     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.612370   -3.143190   11.144800     1XA   0  0.15000  0.15000 DICP H5     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.204270   -3.648490   10.833400     1XA   0  0.15000  0.15000 DICP H6     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.886570   -4.592040   12.710400     1XA   0  0.15000  0.15000 DICP H7     17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.950430   -5.037760   14.876300     1XA   0  0.15000  0.15000 DICP H8     18
   18    [DICRAI,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     9 2     3 1     2 1     0 0     0 0     0 0   -9.826290   -4.827280   13.796900     1XA   0  0.23480  0.23480 DICR C1      1
   2     1 1    13 1    10 2     0 0     0 0     0 0   -9.302500   -5.347130   12.592300     1XA   0 -0.23200 -0.23200 DICR C2      2
   2     1 1     8 1     4 2     0 0     0 0     0 0   -9.170570   -3.948390   14.772200     1XA   0  0.05400  0.05400 DICR C3      3
   2     3 2    14 1     5 1     0 0     0 0     0 0   -7.851750   -3.506570   14.581500     1XA   0 -0.15000 -0.15000 DICR C4      4
   2     4 1    15 1     6 2     0 0     0 0     0 0   -7.235530   -2.668900   15.517200     1XA   0 -0.15000 -0.15000 DICR C5      5
   2     5 2    16 1     7 1     0 0     0 0     0 0   -7.927470   -2.261580   16.654800     1XA   0 -0.15000 -0.15000 DICR C6      6
   2     6 1    17 1     8 2     0 0     0 0     0 0   -9.235790   -2.690180   16.859800     1XA   0 -0.15000 -0.15000 DICR C7      7
   2     3 1     7 2    18 1     0 0     0 0     0 0   -9.852630   -3.527180   15.925600     1XA   0 -0.15000 -0.15000 DICR C8      8
  25     1 2    11 1     0 0     0 0     0 0     0 0  -11.086700   -5.254960   13.970300     1XA   0 -0.40970 -0.40970 DICR N1      9
  31     2 2    12 1    11 1     0 0     0 0     0 0  -10.252900   -6.093300   12.035300     1XA   0  0.95300  0.95300 DICR N2     10
  16     9 1    10 1     0 0     0 0     0 0     0 0  -11.399600   -6.057890   12.882200     1XA   0 -0.11710 -0.11710 DICR O1     11
  18    10 1     0 0     0 0     0 0     0 0     0 0  -10.331800   -6.771530   10.988500     1XA   0 -0.63300 -0.63300 DICR O2     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.337150   -5.219340   12.135100     1XA   0  0.15000  0.15000 DICR H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.276650   -3.800720   13.708000     1XA   0  0.15000  0.15000 DICR H4     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -6.213390   -2.334220   15.356800     1XA   0  0.15000  0.15000 DICR H5     15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.447860   -1.610570   17.381500     1XA   0  0.15000  0.15000 DICR H6     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.780190   -2.374830   17.746599     1XA   0  0.15000  0.15000 DICR H7     17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.876800   -3.846660   16.112101     1XA   0  0.15000  0.15000 DICR H8     18
   22    [DICYIX,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  60     2 1     3 1     4 1     5 1     0 0     0 0   -8.861470   -4.924430   14.352900     1XA   0  0.58850  0.58850 UNCH SI1     1
  26     1 1     6 1     7 1     0 0     0 0     0 0   -9.413600   -3.296820   14.666200     1XA   0 -0.88700 -0.88700 UNCH N1      2
   3     1 1     8 1     9 1    10 1     0 0     0 0  -10.303500   -5.977600   13.794700     1XA   0 -0.08050 -0.08050 UNCH C1      3
   3     1 1    11 1    12 1    13 1     0 0     0 0   -7.556640   -4.870610   13.015100     1XA   0 -0.08050 -0.08050 UNCH C2      4
   3     1 1    14 1    15 1    16 1     0 0     0 0   -8.140000   -5.652430   15.918000     1XA   0 -0.08050 -0.08050 UNCH C3      5
   3     2 1    17 1    18 1    19 1     0 0     0 0   -8.533720   -2.320970   15.330200     1XA   0  0.27000  0.27000 UNCH C4      6
   3     2 1    20 1    21 1    22 1     0 0     0 0  -10.224000   -2.575010   13.671400     1XA   0  0.27000  0.27000 UNCH C5      7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -9.990390   -7.017580   13.661000     1XA   0  0.00000  0.00000 UNCH H11     8
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.705900   -5.623360   12.841000     1XA   0  0.00000  0.00000 UNCH H12     9
  41     3 1     0 0     0 0     0 0     0 0     0 0  -11.109600   -5.959200   14.534400     1XA   0  0.00000  0.00000 UNCH H13    10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.188510   -5.877040   12.794100     1XA   0  0.00000  0.00000 UNCH H21    11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.703890   -4.258810   13.324600     1XA   0  0.00000  0.00000 UNCH H22    12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.961260   -4.447780   12.090600     1XA   0  0.00000  0.00000 UNCH H23    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.852640   -6.696280   15.759000     1XA   0  0.00000  0.00000 UNCH H31    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.868180   -5.622330   16.734200     1XA   0  0.00000  0.00000 UNCH H32    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.248070   -5.103660   16.234600     1XA   0  0.00000  0.00000 UNCH H33    16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.055580   -2.750000   16.218300     1XA   0  0.00000  0.00000 UNCH H41    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.100790   -1.453070   15.687500     1XA   0  0.00000  0.00000 UNCH H42    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.746430   -1.965630   14.654900     1XA   0  0.00000  0.00000 UNCH H43    19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.040300   -3.198590   13.289100     1XA   0  0.00000  0.00000 UNCH H51    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.615890   -2.246610   12.820200     1XA   0  0.00000  0.00000 UNCH H52    21
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.704400   -1.694090   14.113600     1XA   0  0.00000  0.00000 UNCH H53    22
   26    [DICYOD,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     9 1     0 0     0 0     0 0     0 0     0 0   -5.301030   -4.432890   12.081200     1XA   0 -0.20900 -0.20900 UNCH CL1     1
  57    10 1     0 0     0 0     0 0     0 0     0 0   -7.439060   -6.915390   14.954500     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    10 1     0 0     0 0     0 0     0 0     0 0   -4.679130   -6.033520   15.022200     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  57    12 1     0 0     0 0     0 0     0 0     0 0   -8.905700   -3.977660   16.742599     1XA   0 -0.20900 -0.20900 UNCH CL4     4
  15     9 2     0 0     0 0     0 0     0 0     0 0   -6.646150   -6.697410   12.150800     1XA   0 -0.57000 -0.57000 UNCH O1      5
  15    11 2     0 0     0 0     0 0     0 0     0 0   -6.146420   -3.538920   15.491800     1XA   0 -0.57000 -0.57000 UNCH O2      6
  25    11 1    12 2     0 0     0 0     0 0     0 0   -8.015580   -3.931110   14.244800     1XA   0 -0.66100 -0.66100 UNCH N1      7
  25    12 1    13 1    15 1     0 0     0 0     0 0  -10.263300   -3.326770   14.546600     1XA   0 -0.78820 -0.78820 UNCH N2      8
   2     1 1     5 2    10 1     0 0     0 0     0 0   -6.189720   -5.763590   12.810600     1XA   0  0.71800  0.71800 UNCH C1      9
   3     2 1     3 1     9 1    11 1     0 0     0 0   -6.295200   -5.669240   14.327500     1XA   0  0.70200  0.70200 UNCH C2     10
   2     6 2     7 1    10 1     0 0     0 0     0 0   -6.800930   -4.298340   14.781600     1XA   0  0.72000  0.72000 UNCH C3     11
   2     4 1     7 2     8 1     0 0     0 0     0 0   -9.027040   -3.724030   15.035700     1XA   0  0.70900  0.70900 UNCH C4     12
   3     8 1    14 1    17 1    18 1     0 0     0 0  -11.440500   -3.063180   15.377600     1XA   0  0.36910  0.36910 UNCH C5     13
   3    13 1    19 1    20 1    21 1     0 0     0 0  -12.235200   -4.340460   15.602900     1XA   0  0.00000  0.00000 UNCH C6     14
   3     8 1    16 1    22 1    23 1     0 0     0 0  -10.449000   -3.104750   13.107700     1XA   0  0.36910  0.36910 UNCH C7     15
   3    15 1    24 1    25 1    26 1     0 0     0 0  -10.014700   -1.699270   12.721600     1XA   0  0.00000  0.00000 UNCH C8     16
  41    13 1     0 0     0 0     0 0     0 0     0 0  -12.089600   -2.326100   14.888200     1XA   0  0.00000  0.00000 UNCH H51    17
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.165300   -2.607390   16.334600     1XA   0  0.00000  0.00000 UNCH H52    18
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.639500   -5.101690   16.115700     1XA   0  0.00000  0.00000 UNCH H61    19
  41    14 1     0 0     0 0     0 0     0 0     0 0  -13.119700   -4.133150   16.213100     1XA   0  0.00000  0.00000 UNCH H62    20
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.571100   -4.767310   14.652000     1XA   0  0.00000  0.00000 UNCH H63    21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.888150   -3.844850   12.524600     1XA   0  0.00000  0.00000 UNCH H71    22
  41    15 1     0 0     0 0     0 0     0 0     0 0  -11.501100   -3.246400   12.831900     1XA   0  0.00000  0.00000 UNCH H72    23
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.954970   -1.534260   12.940900     1XA   0  0.00000  0.00000 UNCH H81    24
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.169200   -1.535780   11.650600     1XA   0  0.00000  0.00000 UNCH H82    25
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.589900   -0.944718   13.268200     1XA   0  0.00000  0.00000 UNCH H83    26
   24    [DIDYOE,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     6 1     9 1     0 0     0 0     0 0     0 0   -6.894450   -4.099640   12.922900     1XA   0 -0.21700 -0.21700 DICY O1      1
  16    10 1    14 1     0 0     0 0     0 0     0 0   -9.247250   -2.533090   15.284200     1XA   0 -0.68000 -0.68000 DICY O2      2
  16    11 1    15 1     0 0     0 0     0 0     0 0  -10.541700   -3.601210   13.227300     1XA   0 -0.68000 -0.68000 DICY O3      3
  15    12 2     0 0     0 0     0 0     0 0     0 0   -9.786680   -6.013980   15.823000     1XA   0 -0.57000 -0.57000 DICY O4      4
  16    12 1    13 1     0 0     0 0     0 0     0 0  -11.652300   -5.548320   14.564500     1XA   0 -0.43000 -0.43000 DICY O5      5
  25     1 1     7 2     0 0     0 0     0 0     0 0   -5.674070   -4.354690   13.592700     1XA   0 -0.51300 -0.51300 DICY N2      6
   2     6 2     8 1    16 1     0 0     0 0     0 0   -5.445530   -3.335030   14.347300     1XA   0  0.32900  0.32900 DICY C3      7
   3     7 1     9 1    17 1    18 1     0 0     0 0   -6.456070   -2.257500   14.288300     1XA   0  0.06100  0.06100 DICY C4      8
   3     1 1     8 1    10 1    19 1     0 0     0 0   -7.566770   -3.038480   13.619100     1XA   0  0.28000  0.28000 DICY C5      9
   3     2 1     9 1    11 1    20 1     0 0     0 0   -8.584040   -3.624300   14.616100     1XA   0  0.28000  0.28000 DICY C6     10
   3     3 1    10 1    12 1    21 1     0 0     0 0   -9.633610   -4.490690   13.899600     1XA   0  0.34100  0.34100 DICY C7     11
   2     4 2     5 1    11 1     0 0     0 0     0 0  -10.330300   -5.423200   14.900700     1XA   0  0.65900  0.65900 DICY C8     12
   3     5 1    22 1    23 1    24 1     0 0     0 0  -12.388000   -6.411320   15.433900     1XA   0  0.28000  0.28000 DICY C9     13
  42     2 1     0 0     0 0     0 0     0 0     0 0   -9.959500   -2.250120   14.672400     1XA   0  0.40000  0.40000 DICY H2     14
  42     3 1     0 0     0 0     0 0     0 0     0 0  -11.306600   -4.153160   12.969600     1XA   0  0.40000  0.40000 DICY H3     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -4.546020   -3.231380   14.969700     1XA   0  0.06000  0.06000 DICY H31    16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.695470   -1.864370   15.277600     1XA   0  0.00000  0.00000 DICY H41    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.064020   -1.455790   13.655800     1XA   0  0.00000  0.00000 DICY H42    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.078810   -2.398300   12.891500     1XA   0  0.00000  0.00000 DICY H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.054630   -4.212010   15.374500     1XA   0  0.00000  0.00000 DICY H6     20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.180300   -5.142550   13.145200     1XA   0  0.00000  0.00000 DICY H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.428300   -6.423440   15.097300     1XA   0  0.00000  0.00000 DICY H91    22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -12.361000   -6.035380   16.461500     1XA   0  0.00000  0.00000 DICY H92    23
  41    13 1     0 0     0 0     0 0     0 0     0 0  -11.994900   -7.431400   15.382000     1XA   0  0.00000  0.00000 DICY H93    24
   28    [DIFSIU,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     9 1    15 1     0 0     0 0     0 0   -9.203900   -6.033780   16.142099     1XA   0  0.37200  0.37200 DIFS S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.097200   -5.831620   17.332899     1XA   0 -0.50000 -0.50000 DIFS O1      2
  18     7 1     0 0     0 0     0 0     0 0     0 0   -8.118890   -6.988610   13.389000     1XA   0 -0.52000 -0.52000 DIFS O2      3
  15     7 2     0 0     0 0     0 0     0 0     0 0   -7.556290   -5.034640   12.545700     1XA   0 -0.52000 -0.52000 DIFS O3      4
  18     8 1     0 0     0 0     0 0     0 0     0 0   -6.420220   -7.067650   16.684700     1XA   0 -0.52000 -0.52000 DIFS O4      5
  15     8 2     0 0     0 0     0 0     0 0     0 0   -5.165350   -6.285760   15.058400     1XA   0 -0.52000 -0.52000 DIFS O5      6
  31     3 1     4 2    10 1     0 0     0 0     0 0   -8.349900   -5.812170   13.089300     1XA   0  0.90700  0.90700 DIFS N1      7
  31     5 1     6 2    16 1     0 0     0 0     0 0   -6.038020   -6.167140   15.928100     1XA   0  0.90700  0.90700 DIFS N2      8
   2     1 1    10 2    14 1     0 0     0 0     0 0  -10.144600   -5.344930   14.734800     1XA   0  0.06400  0.06400 DIFS C1      9
   2     7 1     9 2    11 1     0 0     0 0     0 0   -9.656530   -5.287530   13.421700     1XA   0  0.13300  0.13300 DIFS C2     10
   2    10 1    12 2    21 1     0 0     0 0     0 0  -10.404300   -4.728400   12.372800     1XA   0 -0.15000 -0.15000 DIFS C3     11
   2    11 2    13 1    22 1     0 0     0 0     0 0  -11.680300   -4.234860   12.631100     1XA   0 -0.15000 -0.15000 DIFS C4     12
   2    12 1    14 2    23 1     0 0     0 0     0 0  -12.200700   -4.304910   13.921700     1XA   0 -0.15000 -0.15000 DIFS C5     13
   2     9 1    13 2    24 1     0 0     0 0     0 0  -11.443200   -4.856980   14.961100     1XA   0 -0.15000 -0.15000 DIFS C6     14
   2     1 1    16 2    20 1     0 0     0 0     0 0   -8.009920   -4.664290   16.249901     1XA   0  0.06400  0.06400 DIFS C7     15
   2     8 1    15 2    17 1     0 0     0 0     0 0   -6.625520   -4.845060   16.100300     1XA   0  0.13300  0.13300 DIFS C8     16
   2    16 1    18 2    25 1     0 0     0 0     0 0   -5.737670   -3.756500   16.145201     1XA   0 -0.15000 -0.15000 DIFS C9     17
   2    17 2    19 1    26 1     0 0     0 0     0 0   -6.230150   -2.473000   16.371700     1XA   0 -0.15000 -0.15000 DIFS C10    18
   2    18 1    20 2    27 1     0 0     0 0     0 0   -7.595670   -2.279180   16.566200     1XA   0 -0.15000 -0.15000 DIFS C11    19
   2    15 1    19 2    28 1     0 0     0 0     0 0   -8.476180   -3.364070   16.513100     1XA   0 -0.15000 -0.15000 DIFS C12    20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.003900   -4.682140   11.361500     1XA   0  0.15000  0.15000 DIFS H3     21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -12.273700   -3.803270   11.827600     1XA   0  0.15000  0.15000 DIFS H4     22
  41    13 1     0 0     0 0     0 0     0 0     0 0  -13.202400   -3.930110   14.125000     1XA   0  0.15000  0.15000 DIFS H5     23
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.881700   -4.898760   15.958200     1XA   0  0.15000  0.15000 DIFS H6     24
  41    17 1     0 0     0 0     0 0     0 0     0 0   -4.666200   -3.902500   16.016199     1XA   0  0.15000  0.15000 DIFS H9     25
  41    18 1     0 0     0 0     0 0     0 0     0 0   -5.548130   -1.626140   16.412600     1XA   0  0.15000  0.15000 DIFS H10    26
  41    19 1     0 0     0 0     0 0     0 0     0 0   -7.979010   -1.280270   16.766001     1XA   0  0.15000  0.15000 DIFS H11    27
  41    20 1     0 0     0 0     0 0     0 0     0 0   -9.535880   -3.184140   16.689800     1XA   0  0.15000  0.15000 DIFS H12    28
   10    [DIGCOL,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     0 0     0 0     0 0     0 0     0 0   -9.096440   -6.976510   16.098499     1XA   0 -0.75000 -0.75000 CHGB S1      1
  51     4 1     0 0     0 0     0 0     0 0     0 0   -9.094050   -4.156140   17.117701     1XA   0 -0.75000 -0.75000 CHGB S2      2
  25     4 1     5 1     6 1     0 0     0 0     0 0   -9.095490   -4.925060   14.556600     1XA   0 -0.66600 -0.66600 CHGB N1      3
   2     1 2     2 1     3 1     0 0     0 0     0 0   -9.095310   -5.291260   15.844700     1XA   0  0.79600  0.79600 CHGB C1      4
  43     3 1     0 0     0 0     0 0     0 0     0 0   -9.096230   -5.580130   13.776500     1XA   0  0.37000  0.37000 CHGB H1      5
  25     3 1     7 1     8 1     0 0     0 0     0 0   -9.094630   -3.542440   14.153900     1XA   0 -0.66600 -0.66600 CHGB N1E     6
   2     6 1     9 2    10 1     0 0     0 0     0 0   -9.094800   -3.176240   12.865800     1XA   0  0.79600  0.79600 CHGB C1E     7
  43     6 1     0 0     0 0     0 0     0 0     0 0   -9.093880   -2.887360   14.934000     1XA   0  0.37000  0.37000 CHGB H1E     8
  49     7 2     0 0     0 0     0 0     0 0     0 0   -9.093670   -1.490990   12.612000     1XA   0 -0.75000 -0.75000 CHGB S1E     9
  51     7 1     0 0     0 0     0 0     0 0     0 0   -9.096060   -4.311360   11.592800     1XA   0 -0.75000 -0.75000 CHGB S2E    10
   22    [DIGCUR,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0  -10.115400   -4.145080   18.025000     1XA   0 -0.38000 -0.38000 UNCH S11     1
  49     4 1     5 1     0 0     0 0     0 0     0 0  -12.183300   -3.254910   16.027500     1XA   0 -0.37100 -0.37100 UNCH S21     2
  49     5 1     6 1     0 0     0 0     0 0     0 0  -10.417600   -5.508300   15.343100     1XA   0 -0.37100 -0.37100 UNCH S31     3
   3     2 1     7 1     8 1     9 1     0 0     0 0  -13.563600   -4.209010   16.698799     1XA   0  0.23000  0.23000 UNCH C11     4
   2     1 2     2 1     3 1     0 0     0 0     0 0  -10.860400   -4.294980   16.535900     1XA   0  0.66200  0.66200 UNCH C21     5
   3     3 1    10 1    11 1    12 1     0 0     0 0   -8.806930   -4.862120   14.782700     1XA   0  0.23000  0.23000 UNCH C31     6
  41     4 1     0 0     0 0     0 0     0 0     0 0  -14.502000   -3.705600   16.451300     1XA   0  0.00000  0.00000 UNCH H11     7
  41     4 1     0 0     0 0     0 0     0 0     0 0  -13.488900   -4.284970   17.786800     1XA   0  0.00000  0.00000 UNCH H21     8
  41     4 1     0 0     0 0     0 0     0 0     0 0  -13.585500   -5.213310   16.267401     1XA   0  0.00000  0.00000 UNCH H31     9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.158470   -4.681480   15.646000     1XA   0  0.00000  0.00000 UNCH H41    10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.350120   -5.665980   14.197400     1XA   0  0.00000  0.00000 UNCH H51    11
   3     6 1    13 1    14 1    15 1     0 0     0 0   -8.961060   -3.605490   13.927600     1XA   0  0.23000  0.23000 UNCH C31A   12
  49    12 1    16 1     0 0     0 0     0 0     0 0   -7.350360   -2.959320   13.367200     1XA   0 -0.37100 -0.37100 UNCH S31A   13
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.609520   -3.786140   13.064300     1XA   0  0.00000  0.00000 UNCH H41A   14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.417870   -2.801630   14.513000     1XA   0  0.00000  0.00000 UNCH H51A   15
   2    13 1    17 2    18 1     0 0     0 0     0 0   -6.907620   -4.172640   12.174500     1XA   0  0.66200  0.66200 UNCH C21A   16
  49    16 2     0 0     0 0     0 0     0 0     0 0   -7.652630   -4.322530   10.685400     1XA   0 -0.38000 -0.38000 UNCH S11A   17
  49    16 1    19 1     0 0     0 0     0 0     0 0   -5.584710   -5.212710   12.682900     1XA   0 -0.37100 -0.37100 UNCH S21A   18
   3    18 1    20 1    21 1    22 1     0 0     0 0   -4.204350   -4.258610   12.011500     1XA   0  0.23000  0.23000 UNCH C11A   19
  41    19 1     0 0     0 0     0 0     0 0     0 0   -3.265960   -4.762020   12.259000     1XA   0  0.00000  0.00000 UNCH H11A   20
  41    19 1     0 0     0 0     0 0     0 0     0 0   -4.279070   -4.182640   10.923500     1XA   0  0.00000  0.00000 UNCH H21A   21
  41    19 1     0 0     0 0     0 0     0 0     0 0   -4.182450   -3.254300   12.442900     1XA   0  0.00000  0.00000 UNCH H31A   22
   40    [DIGLEK,40,40,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    10 2     0 0     0 0     0 0     0 0     0 0  -12.275300   -0.206384   12.183600     1XA   0 -0.57000 -0.57000 UNCH O1      1
  16    10 1    12 1     0 0     0 0     0 0     0 0  -10.072000    0.300270   12.667200     1XA   0 -0.40790 -0.40790 UNCH O2      2
  15    20 2     0 0     0 0     0 0     0 0     0 0  -10.158300   -3.404560   15.688500     1XA   0 -0.57000 -0.57000 UNCH O11     3
  16    22 1    40 1     0 0     0 0     0 0     0 0   -9.144830   -5.774900   16.021099     1XA   0 -0.53250 -0.53250 UNCH O13     4
  16    23 1    39 1     0 0     0 0     0 0     0 0   -9.271250   -8.365240   15.304800     1XA   0 -0.53250 -0.53250 UNCH O14     5
  18     9 1     0 0     0 0     0 0     0 0     0 0   -5.575620   -6.705050   15.059600     1XA   0 -0.52000 -0.52000 UNCH O15     6
  15     9 2     0 0     0 0     0 0     0 0     0 0   -5.180210   -5.343250   16.733400     1XA   0 -0.52000 -0.52000 UNCH O16     7
  25    11 1    20 1    38 1     0 0     0 0     0 0  -10.833800   -2.781990   13.593000     1XA   0 -0.65500 -0.65500 UNCH N1      8
  31     6 1     7 2    17 1     0 0     0 0     0 0   -5.633870   -5.594880   15.607400     1XA   0  0.90700  0.90700 UNCH N2      9
   2     1 2     2 1    11 1     0 0     0 0     0 0  -11.243600   -0.370691   12.793000     1XA   0  0.66700  0.66700 UNCH C1     10
   3     8 1    10 1    12 1    27 1     0 0     0 0  -10.704900   -1.329900   13.878400     1XA   0  0.27800  0.27800 UNCH C2     11
   3     2 1    11 1    13 1    28 1     0 0     0 0   -9.359230   -0.638898   13.541000     1XA   0  0.25790  0.25790 UNCH C3     12
   3    12 1    14 1    29 1    30 1     0 0     0 0   -8.252620   -1.316000   12.728600     1XA   0  0.14350  0.14350 UNCH C4     13
   2    13 1    15 2    19 1     0 0     0 0     0 0   -7.560900   -2.421620   13.491800     1XA   0 -0.14350 -0.14350 UNCH C5     14
   2    14 2    16 1    31 1     0 0     0 0     0 0   -6.985950   -2.191690   14.750800     1XA   0 -0.15000 -0.15000 UNCH C6     15
   2    15 1    17 2    32 1     0 0     0 0     0 0   -6.353880   -3.226800   15.445700     1XA   0 -0.15000 -0.15000 UNCH C7     16
   2     9 1    16 2    18 1     0 0     0 0     0 0   -6.277200   -4.500460   14.870600     1XA   0  0.13300  0.13300 UNCH C8     17
   2    17 1    19 2    33 1     0 0     0 0     0 0   -6.814330   -4.738720   13.601100     1XA   0 -0.15000 -0.15000 UNCH C9     18
   2    14 1    18 2    34 1     0 0     0 0     0 0   -7.448360   -3.698700   12.916500     1XA   0 -0.15000 -0.15000 UNCH C10    19
   2     3 2     8 1    21 1     0 0     0 0     0 0  -10.553700   -3.716710   14.567000     1XA   0  0.54380  0.54380 UNCH C11    20
   2    20 1    22 2    26 1     0 0     0 0     0 0  -10.674300   -5.154750   14.213700     1XA   0  0.08620  0.08620 UNCH C12    21
   2     4 1    21 2    23 1     0 0     0 0     0 0   -9.944810   -6.098560   14.950900     1XA   0  0.08250  0.08250 UNCH C13    22
   2     5 1    22 1    24 2     0 0     0 0     0 0  -10.000600   -7.447130   14.605400     1XA   0  0.08250  0.08250 UNCH C14    23
   2    23 2    25 1    35 1     0 0     0 0     0 0  -10.793000   -7.884350   13.553900     1XA   0 -0.15000 -0.15000 UNCH C15    24
   2    24 1    26 2    36 1     0 0     0 0     0 0  -11.548800   -6.958160   12.836200     1XA   0 -0.15000 -0.15000 UNCH C16    25
   2    21 1    25 2    37 1     0 0     0 0     0 0  -11.493800   -5.597620   13.163100     1XA   0 -0.15000 -0.15000 UNCH C17    26
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.104000   -1.073510   14.867200     1XA   0  0.00000  0.00000 UNCH H2     27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.952120   -0.088637   14.399700     1XA   0  0.00000  0.00000 UNCH H3     28
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.496160   -0.575279   12.440600     1XA   0  0.00000  0.00000 UNCH H41    29
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.670170   -1.711610   11.794000     1XA   0  0.00000  0.00000 UNCH H42    30
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.025410   -1.206120   15.210600     1XA   0  0.15000  0.15000 UNCH H6     31
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.932130   -3.024670   16.428301     1XA   0  0.15000  0.15000 UNCH H7     32
  41    18 1     0 0     0 0     0 0     0 0     0 0   -6.757390   -5.722910   13.139800     1XA   0  0.15000  0.15000 UNCH H9     33
  41    19 1     0 0     0 0     0 0     0 0     0 0   -7.859620   -3.898790   11.928500     1XA   0  0.15000  0.15000 UNCH H10    34
  41    24 1     0 0     0 0     0 0     0 0     0 0  -10.828800   -8.941320   13.304500     1XA   0  0.15000  0.15000 UNCH H15    35
  41    25 1     0 0     0 0     0 0     0 0     0 0  -12.187400   -7.299540   12.024200     1XA   0  0.15000  0.15000 UNCH H16    36
  41    26 1     0 0     0 0     0 0     0 0     0 0  -12.120300   -4.912920   12.599500     1XA   0  0.15000  0.15000 UNCH H17    37
  43     8 1     0 0     0 0     0 0     0 0     0 0  -11.097100   -3.084170   12.662500     1XA   0  0.37000  0.37000 UNCH H1     38
  42     5 1     0 0     0 0     0 0     0 0     0 0   -8.779540   -7.847180   15.974100     1XA   0  0.45000  0.45000 UNCH H14    39
  42     4 1     0 0     0 0     0 0     0 0     0 0   -9.337800   -4.837550   16.256901     1XA   0  0.45000  0.45000 UNCH H13    40
   21    [DIHTET,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     6 2     0 0     0 0     0 0     0 0     0 0   -8.587890   -1.439180   16.462099     1XA   0 -0.57000 -0.57000 UNCH O4      1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -8.913120   -4.744910   12.189100     1XA   0 -0.57000 -0.57000 UNCH O7      2
  25     4 1    10 1    12 1     0 0     0 0     0 0   -9.083010   -5.723700   15.012700     1XA   0  0.31400  0.31400 UNCH N1      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -9.112220   -5.763940   16.363600     1XA   0 -0.70680 -0.70680 UNCH N2      4
   2     4 2    11 1    14 1     0 0     0 0     0 0   -8.963290   -4.485540   16.729601     1XA   0  0.13880  0.13880 UNCH C3      5
   2     1 2     7 1    11 1     0 0     0 0     0 0   -8.664380   -2.208070   15.514900     1XA   0  0.64160  0.64160 UNCH C4      6
   2     6 1     8 2    15 1     0 0     0 0     0 0   -8.580420   -1.727070   14.101000     1XA   0 -0.13560 -0.13560 UNCH C5      7
   2     7 2     9 1    13 1     0 0     0 0     0 0   -8.657600   -2.522460   13.013400     1XA   0 -0.12380 -0.12380 UNCH C6      8
   2     2 2     8 1    10 1     0 0     0 0     0 0   -8.841410   -4.010800   13.166600     1XA   0  0.64060  0.64060 UNCH C7      9
   2     3 1     9 1    11 2     0 0     0 0     0 0   -8.920580   -4.460610   14.525100     1XA   0 -0.23660 -0.23660 UNCH C8     10
   2     5 1     6 1    10 2     0 0     0 0     0 0   -8.839530   -3.631770   15.623700     1XA   0 -0.08600 -0.08600 UNCH C9     11
   3     3 1    19 1    20 1    21 1     0 0     0 0   -9.217910   -6.944910   14.253700     1XA   0  0.25560  0.25560 UNCH C10    12
   3     8 1    16 1    17 1    18 1     0 0     0 0   -8.569790   -2.008100   11.611400     1XA   0  0.13820  0.13820 UNCH C11    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.951590   -4.233440   17.783100     1XA   0  0.15000  0.15000 UNCH H1     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.448200   -0.653805   14.009400     1XA   0  0.15000  0.15000 UNCH H2     15
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.484520   -2.244280   11.057900     1XA   0  0.00000  0.00000 UNCH H3     16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.719300   -2.459020   11.089700     1XA   0  0.00000  0.00000 UNCH H4     17
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.437100   -0.921316   11.584300     1XA   0  0.00000  0.00000 UNCH H5     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -9.332900   -7.788790   14.939000     1XA   0  0.00000  0.00000 UNCH H6     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.316350   -7.078780   13.651100     1XA   0  0.00000  0.00000 UNCH H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.103300   -6.861390   13.618900     1XA   0  0.00000  0.00000 UNCH H8     21
   25    [DIKGAF,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    15 1     0 0     0 0     0 0     0 0     0 0  -12.087900   -5.605640   14.409100     1XA   0 -0.29000 -0.29000 DIHW CL1     1
  57    15 1     0 0     0 0     0 0     0 0     0 0  -10.874500   -4.932480   17.004499     1XA   0 -0.29000 -0.29000 DIHW CL2     2
  57    15 1     0 0     0 0     0 0     0 0     0 0  -10.927300   -7.661110   16.073299     1XA   0 -0.29000 -0.29000 DIHW CL3     3
  49     6 2     7 2     8 1     9 1     0 0     0 0   -9.732300   -3.152520   13.959600     1XA   0  1.33900  1.33900 DIHW S1      4
  15    14 2     0 0     0 0     0 0     0 0     0 0   -8.643080   -6.693190   14.579700     1XA   0 -0.57000 -0.57000 DIHW O1      5
  15     4 2     0 0     0 0     0 0     0 0     0 0  -10.446000   -2.436750   14.985600     1XA   0 -0.65000 -0.65000 DIHW O2      6
  15     4 2     0 0     0 0     0 0     0 0     0 0  -10.313400   -3.574890   12.710000     1XA   0 -0.65000 -0.65000 DIHW O3      7
  25     4 1    10 1    14 1     0 0     0 0     0 0   -8.906340   -4.422800   14.645000     1XA   0 -0.68130 -0.68130 DIHW N1      8
   3     4 1    10 1    11 1    16 1     0 0     0 0   -8.048910   -2.595420   13.785500     1XA   0  0.09900  0.09900 DIHW C1      9
   3     8 1     9 1    12 1    13 1     0 0     0 0   -7.601000   -4.094870   13.974500     1XA   0  0.30700  0.30700 DIHW C2     10
   3     9 1    17 1    24 1    25 1     0 0     0 0   -7.700470   -1.847590   12.512800     1XA   0  0.00000  0.00000 DIHW C3     11
   3    10 1    18 1    20 1    21 1     0 0     0 0   -6.446680   -4.232080   14.966300     1XA   0  0.00000  0.00000 DIHW C4     12
   3    10 1    19 1    22 1    23 1     0 0     0 0   -7.331580   -4.877270   12.687000     1XA   0  0.00000  0.00000 DIHW C5     13
   2     5 2     8 1    15 1     0 0     0 0     0 0   -9.381110   -5.748270   14.858300     1XA   0  0.74530  0.74530 DIHW C6     14
   3     1 1     2 1     3 1    14 1     0 0     0 0  -10.765000   -5.946730   15.540300     1XA   0  0.93100  0.93100 DIHW C7     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.788040   -1.964920   14.647900     1XA   0  0.00000  0.00000 DIHW H1     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.016230   -2.387250   11.615000     1XA   0  0.00000  0.00000 DIHW H2     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.251760   -5.282740   15.207200     1XA   0  0.00000  0.00000 DIHW H4     18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.048600   -5.914500   12.892100     1XA   0  0.00000  0.00000 DIHW H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.526710   -3.807750   14.549600     1XA   0  0.00000  0.00000 DIHW H6     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.656780   -3.710670   15.907100     1XA   0  0.00000  0.00000 DIHW H7     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.495430   -4.430840   12.136800     1XA   0  0.00000  0.00000 DIHW H8     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.194990   -4.895680   12.015700     1XA   0  0.00000  0.00000 DIHW H9     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.619980   -1.684680   12.448500     1XA   0  0.00000  0.00000 DIHW H3     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.187750   -0.867203   12.499800     1XA   0  0.00000  0.00000 DIHW H10    25
   25    [DIKGEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 2     7 2     8 1    12 1     0 0     0 0   -7.714110   -3.959960   12.667700     1XA   0  1.38280  1.38280 UNCH S1      1
  57     9 1     0 0     0 0     0 0     0 0     0 0  -11.744200   -6.023870   12.590200     1XA   0 -0.29000 -0.29000 UNCH CL1     2
  57     9 1     0 0     0 0     0 0     0 0     0 0  -11.259200   -6.319440   15.439200     1XA   0 -0.29000 -0.29000 UNCH CL2     3
  57     9 1     0 0     0 0     0 0     0 0     0 0  -12.396500   -3.833660   14.389800     1XA   0 -0.29000 -0.29000 UNCH CL3     4
  16    10 1    11 1     0 0     0 0     0 0     0 0   -9.439760   -3.968900   15.095000     1XA   0 -0.43000 -0.43000 UNCH O1      5
  15     1 2     0 0     0 0     0 0     0 0     0 0   -6.717830   -5.004640   12.783100     1XA   0 -0.65000 -0.65000 UNCH O2      6
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.751320   -3.121150   11.486500     1XA   0 -0.65000 -0.65000 UNCH O3      7
  25     1 1    10 2     0 0     0 0     0 0     0 0   -9.163420   -4.616200   12.850100     1XA   0 -0.63800 -0.63800 UNCH N1      8
   3     2 1     3 1     4 1    10 1     0 0     0 0  -11.253800   -5.168610   14.073600     1XA   0  0.93100  0.93100 UNCH C1      9
   2     5 1     8 2     9 1     0 0     0 0     0 0   -9.843740   -4.570020   13.942200     1XA   0  0.53900  0.53900 UNCH C2     10
   3     5 1    12 1    14 1    15 1     0 0     0 0   -8.066070   -3.570940   15.312100     1XA   0  0.28000  0.28000 UNCH C3     11
   3     1 1    11 1    13 1    25 1     0 0     0 0   -7.544200   -2.870970   14.059800     1XA   0  0.10520  0.10520 UNCH C4     12
   3    12 1    17 1    19 1    20 1     0 0     0 0   -6.115800   -2.339300   14.151100     1XA   0  0.00000  0.00000 UNCH C5     13
   3    11 1    18 1    21 1    23 1     0 0     0 0   -8.136090   -2.574330   16.483801     1XA   0  0.00000  0.00000 UNCH C6     14
   3    11 1    16 1    22 1    24 1     0 0     0 0   -7.284960   -4.802960   15.789300     1XA   0  0.00000  0.00000 UNCH C7     15
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.365130   -5.642100   15.093200     1XA   0  0.00000  0.00000 UNCH H71    16
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.016430   -1.589410   14.941000     1XA   0  0.00000  0.00000 UNCH H51    17
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.699990   -1.677770   16.201000     1XA   0  0.00000  0.00000 UNCH H61    18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.392290   -3.137650   14.342300     1XA   0  0.00000  0.00000 UNCH H52    19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.823050   -1.860030   13.210200     1XA   0  0.00000  0.00000 UNCH H53    20
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.143120   -2.268470   16.827000     1XA   0  0.00000  0.00000 UNCH H62    21
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.703530   -5.177730   16.731701     1XA   0  0.00000  0.00000 UNCH H72    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.669810   -3.011400   17.336399     1XA   0  0.00000  0.00000 UNCH H63    23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.227680   -4.580850   15.959200     1XA   0  0.00000  0.00000 UNCH H73    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.208340   -2.027300   13.824100     1XA   0  0.00000  0.00000 UNCH H4     25
   38    [DIKWID,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     6 1    14 1    16 1     0 0     0 0   -7.753300   -3.590990   13.769600     1XA   0  0.55000  0.55000 UNCH C1      1
   3     1 1     3 1    18 1    19 1     0 0     0 0   -6.505380   -2.881820   13.222500     1XA   0  0.00000  0.00000 UNCH C2      2
   3     2 1     4 1    20 1    21 1     0 0     0 0   -6.848710   -1.784410   12.216200     1XA   0  0.00000  0.00000 UNCH C3      3
   3     3 1     5 1    22 1    23 1     0 0     0 0   -7.821180   -0.769961   12.803400     1XA   0  0.00000  0.00000 UNCH C4      4
   3     4 1     6 1    24 1    25 1     0 0     0 0   -9.098100   -1.443890   13.292800     1XA   0  0.00000  0.00000 UNCH C5      5
   3     1 1     5 1    13 1    26 1     0 0     0 0   -8.801530   -2.548280   14.320800     1XA   0  0.27000  0.27000 UNCH C6      6
   3     8 1    12 1    13 1    27 1     0 0     0 0   -9.843430   -4.439180   15.439500     1XA   0  0.27000  0.27000 UNCH C7      7
   3     7 1     9 1    28 1    29 1     0 0     0 0  -11.175000   -5.203520   15.543200     1XA   0  0.00000  0.00000 UNCH C8      8
   3     8 1    10 1    30 1    31 1     0 0     0 0  -11.016500   -6.520850   16.295401     1XA   0  0.00000  0.00000 UNCH C9      9
   3     9 1    11 1    32 1    33 1     0 0     0 0   -9.942420   -7.401980   15.669900     1XA   0  0.00000  0.00000 UNCH C10    10
   3    10 1    12 1    34 1    35 1     0 0     0 0   -8.603530   -6.671890   15.578300     1XA   0  0.00000  0.00000 UNCH C11    11
   3     7 1    11 1    14 1    15 1     0 0     0 0   -8.698340   -5.343620   14.802000     1XA   0  0.54000  0.54000 UNCH C12    12
  26     6 1     7 1    36 1     0 0     0 0     0 0  -10.106200   -3.172970   14.691700     1XA   0 -0.90000 -0.90000 UNCH N1     13
  26     1 1    12 1    17 1     0 0     0 0     0 0   -7.436750   -4.566500   14.845500     1XA   0 -0.64000 -0.64000 UNCH N2     14
  26    12 1    16 1    37 1     0 0     0 0     0 0   -8.941440   -5.562440   13.355900     1XA   0 -0.73000 -0.73000 UNCH N3     15
  16     1 1    15 1     0 0     0 0     0 0     0 0   -8.412420   -4.332110   12.719300     1XA   0 -0.18000 -0.18000 UNCH O1     16
  16    14 1    38 1     0 0     0 0     0 0     0 0   -6.375680   -5.443130   14.341900     1XA   0 -0.30000 -0.30000 UNCH O2     17
  41     2 1     0 0     0 0     0 0     0 0     0 0   -5.935220   -2.440350   14.049900     1XA   0  0.00000  0.00000 UNCH H12    18
  41     2 1     0 0     0 0     0 0     0 0     0 0   -5.847000   -3.597280   12.714800     1XA   0  0.00000  0.00000 UNCH H22    19
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.282480   -2.231590   11.313500     1XA   0  0.00000  0.00000 UNCH H13    20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -5.929800   -1.273580   11.906500     1XA   0  0.00000  0.00000 UNCH H23    21
  41     4 1     0 0     0 0     0 0     0 0     0 0   -7.342990   -0.238755   13.635400     1XA   0  0.00000  0.00000 UNCH H14    22
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.070080   -0.018598   12.045400     1XA   0  0.00000  0.00000 UNCH H24    23
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.755130   -0.685796   13.737200     1XA   0  0.00000  0.00000 UNCH H15    24
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.634460   -1.857770   12.428600     1XA   0  0.00000  0.00000 UNCH H25    25
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.385700   -2.072660   15.220100     1XA   0  0.00000  0.00000 UNCH H6     26
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.535090   -4.158770   16.457001     1XA   0  0.00000  0.00000 UNCH H7     27
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.578000   -5.410300   14.543100     1XA   0  0.00000  0.00000 UNCH H18    28
  41     8 1     0 0     0 0     0 0     0 0     0 0  -11.920700   -4.586690   16.060600     1XA   0  0.00000  0.00000 UNCH H28    29
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.758300   -6.315220   17.341600     1XA   0  0.00000  0.00000 UNCH H19    30
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.972500   -7.056600   16.303200     1XA   0  0.00000  0.00000 UNCH H29    31
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.262700   -7.724530   14.672000     1XA   0  0.00000  0.00000 UNCH H110   32
  41    10 1     0 0     0 0     0 0     0 0     0 0   -9.821190   -8.310220   16.271400     1XA   0  0.00000  0.00000 UNCH H210   33
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.239920   -6.474010   16.595800     1XA   0  0.00000  0.00000 UNCH H111   34
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.871480   -7.347450   15.117700     1XA   0  0.00000  0.00000 UNCH H211   35
  43    13 1     0 0     0 0     0 0     0 0     0 0  -10.527900   -3.477840   13.806600     1XA   0  0.36000  0.36000 UNCH H1     36
  43    15 1     0 0     0 0     0 0     0 0     0 0   -8.229810   -6.224070   13.042100     1XA   0  0.36000  0.36000 UNCH H3     37
  42    17 1     0 0     0 0     0 0     0 0     0 0   -5.721750   -5.385310   15.064600     1XA   0  0.40000  0.40000 UNCH H2     38
   18    [DIKYUR,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     5 1     0 0     0 0     0 0     0 0     0 0   -5.668570   -3.414720   15.454700     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57     5 1     0 0     0 0     0 0     0 0     0 0   -7.048360   -5.311070   17.279400     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  15     6 2     0 0     0 0     0 0     0 0     0 0   -8.766010   -2.364730   16.312799     1XA   0 -0.57000 -0.57000 UNCH O1      3
  15    12 2     0 0     0 0     0 0     0 0     0 0  -11.807100   -3.104680   14.329600     1XA   0 -0.57000 -0.57000 UNCH O2      4
   3     1 1     2 1     6 1    11 1     0 0     0 0   -7.184260   -4.328690   15.764300     1XA   0  0.63300  0.63300 UNCH C1      5
   2     3 2     5 1     7 1     0 0     0 0     0 0   -8.469020   -3.418900   15.787000     1XA   0  0.46400  0.46400 UNCH C2      6
   3     6 1     8 1    11 1    13 1     0 0     0 0   -9.224530   -4.392970   14.854500     1XA   0  0.16900  0.16900 UNCH C3      7
   2     7 1     9 2    12 1     0 0     0 0     0 0   -9.669680   -3.767820   13.601300     1XA   0 -0.10160 -0.10160 UNCH C4      8
   2     8 2    10 1    14 1     0 0     0 0     0 0   -8.756640   -3.920810   12.636300     1XA   0 -0.28820 -0.28820 UNCH C5      9
   3     9 1    11 1    15 1    16 1     0 0     0 0   -7.552750   -4.694630   13.083900     1XA   0  0.13820  0.13820 UNCH C6     10
   3     5 1     7 1    10 1    17 1     0 0     0 0   -7.852930   -5.069690   14.548400     1XA   0  0.00000  0.00000 UNCH C7     11
   2     4 2     8 1    18 1     0 0     0 0     0 0  -10.962100   -3.084980   13.444700     1XA   0  0.49560  0.49560 UNCH C8     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.957910   -5.025110   15.362300     1XA   0  0.00000  0.00000 UNCH H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.859670   -3.550370   11.623200     1XA   0  0.15000  0.15000 UNCH H5     14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.646070   -4.096850   12.969900     1XA   0  0.00000  0.00000 UNCH H61    15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.448280   -5.597330   12.472400     1XA   0  0.00000  0.00000 UNCH H62    16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.864960   -6.162380   14.659800     1XA   0  0.00000  0.00000 UNCH H7     17
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.128900   -2.579450   12.479300     1XA   0  0.06000  0.06000 UNCH H8     18
   32    [DILCOQ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1    16 1     0 0     0 0     0 0   -9.494690   -5.697730   16.174900     1XA   0 -0.65500 -0.65500 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0  -10.427400   -6.390790   15.479900     1XA   0  0.70100  0.70100 UNCH C2      2
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.962200   -7.455800   15.690700     1XA   0 -0.57000 -0.57000 UNCH O2      3
   2     2 1     5 1    13 2     0 0     0 0     0 0  -10.544800   -5.330570   14.491500     1XA   0 -0.24000 -0.24000 UNCH C3      4
   3     1 1     4 1     6 1    17 1     0 0     0 0   -9.752000   -4.462500   15.446600     1XA   0  0.62090  0.62090 UNCH C4      5
  16     5 1     7 1     0 0     0 0     0 0     0 0   -8.607180   -3.845620   14.844200     1XA   0 -0.40790 -0.40790 UNCH O4      6
   2     6 1     8 2     9 1     0 0     0 0     0 0   -7.860350   -3.089710   15.693800     1XA   0  0.65900  0.65900 UNCH C5      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -8.139890   -2.901080   16.870800     1XA   0 -0.57000 -0.57000 UNCH O5      8
   3     7 1    10 1    11 1    12 1     0 0     0 0   -6.639090   -2.508060   14.978400     1XA   0  0.06100  0.06100 UNCH C6      9
   3     9 1    18 1    19 1    20 1     0 0     0 0   -5.825000   -1.655890   15.964600     1XA   0  0.00000  0.00000 UNCH C7     10
   3     9 1    21 1    22 1    23 1     0 0     0 0   -7.102830   -1.621330   13.815100     1XA   0  0.00000  0.00000 UNCH C8     11
   3     9 1    24 1    25 1    26 1     0 0     0 0   -5.758390   -3.652910   14.460700     1XA   0  0.00000  0.00000 UNCH C9     12
   2     4 2    14 1    15 1     0 0     0 0     0 0  -11.139200   -5.198900   13.293000     1XA   0 -0.24540 -0.24540 UNCH C10    13
   3    13 1    27 1    28 1    29 1     0 0     0 0  -11.889000   -6.318110   12.619800     1XA   0  0.13820  0.13820 UNCH C11    14
   3    13 1    30 1    31 1    32 1     0 0     0 0  -11.107000   -3.915170   12.508000     1XA   0  0.13820  0.13820 UNCH C12    15
  43     1 1     0 0     0 0     0 0     0 0     0 0   -9.496820   -5.823570   17.175100     1XA   0  0.37000  0.37000 UNCH H1     16
  41     5 1     0 0     0 0     0 0     0 0     0 0  -10.358600   -3.747840   16.018999     1XA   0  0.00000  0.00000 UNCH H4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.424490   -0.829948   16.364799     1XA   0  0.00000  0.00000 UNCH H71    18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.941010   -1.224160   15.482000     1XA   0  0.00000  0.00000 UNCH H72    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -5.482200   -2.253620   16.817200     1XA   0  0.00000  0.00000 UNCH H73    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -6.252090   -1.142040   13.318000     1XA   0  0.00000  0.00000 UNCH H81    21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.645210   -2.199030   13.058000     1XA   0  0.00000  0.00000 UNCH H82    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.778300   -0.832722   14.166200     1XA   0  0.00000  0.00000 UNCH H83    23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.466290   -4.324550   15.276200     1XA   0  0.00000  0.00000 UNCH H91    24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.282560   -4.259420   13.713500     1XA   0  0.00000  0.00000 UNCH H92    25
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.844280   -3.270090   13.993400     1XA   0  0.00000  0.00000 UNCH H93    26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.879000   -7.242180   13.204600     1XA   0  0.00000  0.00000 UNCH H111   27
  41    14 1     0 0     0 0     0 0     0 0     0 0  -12.934800   -6.032890   12.465200     1XA   0  0.00000  0.00000 UNCH H112   28
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.442300   -6.538980   11.644800     1XA   0  0.00000  0.00000 UNCH H113   29
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.578900   -3.117140   13.039000     1XA   0  0.00000  0.00000 UNCH H121   30
  41    15 1     0 0     0 0     0 0     0 0     0 0  -10.602500   -4.069860   11.548700     1XA   0  0.00000  0.00000 UNCH H122   31
  41    15 1     0 0     0 0     0 0     0 0     0 0  -12.125700   -3.564740   12.312600     1XA   0  0.00000  0.00000 UNCH H123   32
   26    [DIMYIH10,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    19 1    20 1     0 0     0 0     0 0   -8.043990   -4.822590   14.128500     1XA   0 -0.02200 -0.02200 UNCH C2      1
   2     1 2     3 1    11 1     0 0     0 0     0 0   -6.891950   -4.075530   14.291400     1XA   0  0.07900  0.07900 UNCH C3      2
   2     2 1     4 2    21 1     0 0     0 0     0 0   -6.002900   -4.635250   15.266100     1XA   0 -0.15000 -0.15000 UNCH C4      3
   2     3 2    12 1    19 1     0 0     0 0     0 0   -6.543220   -5.763300   15.842700     1XA   0  0.12000  0.12000 UNCH C5      4
   2     6 2    10 1    20 1     0 0     0 0     0 0  -10.592600   -3.609170   13.805400     1XA   0 -0.00900 -0.00900 UNCH C6      5
   2     5 2     7 1    22 1     0 0     0 0     0 0  -11.410000   -4.128770   14.815200     1XA   0 -0.15000 -0.15000 UNCH C7      6
   2     6 1     8 2    23 1     0 0     0 0     0 0  -12.345200   -3.300860   15.435900     1XA   0 -0.15000 -0.15000 UNCH C8      7
   2     7 2     9 1    24 1     0 0     0 0     0 0  -12.468400   -1.968020   15.041100     1XA   0 -0.15000 -0.15000 UNCH C9      8
   2     8 1    10 2    25 1     0 0     0 0     0 0  -11.664900   -1.460280   14.019100     1XA   0 -0.15000 -0.15000 UNCH C10     9
   2     5 1     9 2    26 1     0 0     0 0     0 0  -10.728600   -2.281960   13.391600     1XA   0 -0.15000 -0.15000 UNCH C11    10
  31     2 1    13 1    14 2     0 0     0 0     0 0   -6.624220   -2.872890   13.555900     1XA   0  0.96100  0.96100 UNCH N1     11
  31     4 1    15 1    16 2     0 0     0 0     0 0   -5.940980   -6.573070   16.872400     1XA   0  0.96000  0.96000 UNCH N2     12
  18    11 1     0 0     0 0     0 0     0 0     0 0   -7.523060   -2.026700   13.539800     1XA   0 -0.52000 -0.52000 UNCH O1     13
  15    11 2     0 0     0 0     0 0     0 0     0 0   -5.492210   -2.764440   13.075200     1XA   0 -0.52000 -0.52000 UNCH O2     14
  18    12 1     0 0     0 0     0 0     0 0     0 0   -4.818770   -6.218320   17.254499     1XA   0 -0.52000 -0.52000 UNCH O3     15
  15    12 2     0 0     0 0     0 0     0 0     0 0   -6.577070   -7.541850   17.302299     1XA   0 -0.52000 -0.52000 UNCH O4     16
  15    20 2     0 0     0 0     0 0     0 0     0 0  -10.008600   -5.991900   12.902200     1XA   0 -0.65000 -0.65000 UNCH O5     17
  15    20 2     0 0     0 0     0 0     0 0     0 0   -8.863780   -4.006790   11.852200     1XA   0 -0.65000 -0.65000 UNCH O6     18
  49     1 1     4 1     0 0     0 0     0 0     0 0   -8.074640   -6.148790   15.220400     1XA   0 -0.08000 -0.08000 UNCH S1     19
  49     1 1     5 1    17 2    18 2     0 0     0 0   -9.421340   -4.671690   13.011800     1XA   0  1.37100  1.37100 UNCH S2     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   -5.035420   -4.218500   15.530500     1XA   0  0.15000  0.15000 UNCH H4     21
  41     6 1     0 0     0 0     0 0     0 0     0 0  -11.339600   -5.172420   15.114500     1XA   0  0.15000  0.15000 UNCH H7     22
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.986900   -3.694890   16.220800     1XA   0  0.15000  0.15000 UNCH H8     23
  41     8 1     0 0     0 0     0 0     0 0     0 0  -13.201000   -1.324660   15.523700     1XA   0  0.15000  0.15000 UNCH H9     24
  41     9 1     0 0     0 0     0 0     0 0     0 0  -11.772000   -0.423485   13.707700     1XA   0  0.15000  0.15000 UNCH H10    25
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.114000   -1.875610   12.590300     1XA   0  0.15000  0.15000 UNCH H11    26
   29    [DIPDAH10,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    10 2     0 0     0 0     0 0     0 0     0 0  -12.677600   -4.744560   13.802900     1XA   0 -0.57000 -0.57000 UNCH O41     1
  16     9 1    14 1     0 0     0 0     0 0     0 0   -8.995170   -1.997800   13.793700     1XA   0 -0.43000 -0.43000 UNCH O21     2
  16    13 1    16 1     0 0     0 0     0 0     0 0   -6.569030   -4.277760   14.072700     1XA   0 -0.56000 -0.56000 UNCH O11     3
  16    15 1    28 1     0 0     0 0     0 0     0 0   -5.464720   -1.333300   14.055300     1XA   0 -0.68000 -0.68000 UNCH O31     4
  16    17 1    29 1     0 0     0 0     0 0     0 0   -8.458250   -3.495660   16.281500     1XA   0 -0.68000 -0.68000 UNCH O51     5
  25     9 1    12 1    13 1     0 0     0 0     0 0   -8.799160   -4.173480   13.239300     1XA   0 -0.51910 -0.51910 UNCH N11     6
  25     9 2    10 1     0 0     0 0     0 0     0 0  -10.917700   -3.271170   13.823500     1XA   0 -0.66100 -0.66100 UNCH N31     7
   3    12 1    18 1    19 1    20 1     0 0     0 0   -8.361980   -6.550240   12.621700     1XA   0  0.13820  0.13820 UNCH C11     8
   2     2 1     6 1     7 2     0 0     0 0     0 0   -9.650910   -3.180580   13.628900     1XA   0  0.65000  0.65000 UNCH C21     9
   2     1 2     7 1    11 1     0 0     0 0     0 0  -11.482500   -4.514720   13.641900     1XA   0  0.76660  0.76660 UNCH C41    10
   2    10 1    12 2    21 1     0 0     0 0     0 0  -10.602900   -5.650640   13.222200     1XA   0 -0.13560 -0.13560 UNCH C51    11
   2     6 1     8 1    11 2     0 0     0 0     0 0   -9.288470   -5.446860   13.035300     1XA   0 -0.03820 -0.03820 UNCH C61    12
   3     3 1     6 1    14 1    22 1     0 0     0 0   -7.456540   -3.681520   13.122200     1XA   0  0.64910  0.64910 UNCH C12    13
   3     2 1    13 1    15 1    23 1     0 0     0 0   -7.618950   -2.201380   13.433700     1XA   0  0.28000  0.28000 UNCH C22    14
   3     4 1    14 1    16 1    24 1     0 0     0 0   -6.657760   -1.949620   14.579600     1XA   0  0.28000  0.28000 UNCH C32    15
   3     3 1    15 1    17 1    25 1     0 0     0 0   -6.307740   -3.332870   15.130400     1XA   0  0.28000  0.28000 UNCH C42    16
   3     5 1    16 1    26 1    27 1     0 0     0 0   -7.066920   -3.731980   16.402000     1XA   0  0.28000  0.28000 UNCH C52    17
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.612890   -6.735530   13.398000     1XA   0  0.00000  0.00000 UNCH H11    18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.898550   -7.489600   12.449800     1XA   0  0.00000  0.00000 UNCH H21    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -7.846280   -6.290780   11.691400     1XA   0  0.00000  0.00000 UNCH H31    20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -11.090700   -6.607220   13.092800     1XA   0  0.15000  0.15000 UNCH H51    21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -7.047470   -3.841920   12.118800     1XA   0  0.00000  0.00000 UNCH H12    22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -7.411190   -1.576240   12.558300     1XA   0  0.00000  0.00000 UNCH H22    23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.054840   -1.274800   15.343400     1XA   0  0.00000  0.00000 UNCH H32    24
  41    16 1     0 0     0 0     0 0     0 0     0 0   -5.236540   -3.411540   15.350200     1XA   0  0.00000  0.00000 UNCH H42    25
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.700310   -3.149940   17.253401     1XA   0  0.00000  0.00000 UNCH H52    26
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.922420   -4.797640   16.607201     1XA   0  0.00000  0.00000 UNCH H520   27
  42     4 1     0 0     0 0     0 0     0 0     0 0   -4.950710   -1.998390   13.563700     1XA   0  0.40000  0.40000 UNCH H322   28
  42     5 1     0 0     0 0     0 0     0 0     0 0   -8.891010   -3.820720   17.090700     1XA   0  0.40000  0.40000 UNCH H522   29
   21    [DIPDIP10,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    10 1     7 1     5 1     0 0     0 0     0 0   -8.511750   -4.759520   15.360300     1XA   0 -0.86667 -0.86667 DIPD N7      1
  25    11 1     6 1     5 2     0 0     0 0     0 0  -10.163300   -3.650730   16.110201     1XA   0 -0.86667 -0.86667 DIPD N8      2
  25    13 1    12 1     5 1     0 0     0 0     0 0   -9.268410   -5.300690   17.535000     1XA   0 -0.83667 -0.83667 DIPD N9      3
  32    19 1    18 1    17 1     9 1     0 0     0 0   -9.497830   -4.402890   11.211300     1XA   0 -0.85300 -0.85300 DIPD N10     4
   2     1 1     2 2     3 1     0 0     0 0     0 0   -9.311750   -4.611520   16.405899     1XA   0  1.07000  1.07000 DIPD C13     5
   2     2 1    14 1     7 2     0 0     0 0     0 0   -9.867710   -3.106070   14.883200     1XA   0  0.20000  0.20000 DIPD C14     6
   2     1 1     6 2     8 1     0 0     0 0     0 0   -8.810230   -3.824930   14.370000     1XA   0  0.18200  0.18200 DIPD C15     7
   3     7 1    16 1    15 1     9 1     0 0     0 0   -8.025190   -3.676030   13.116000     1XA   0  0.16800  0.16800 DIPD C16     8
   3     4 1     8 1    21 1    20 1     0 0     0 0   -8.320450   -4.743210   12.059100     1XA   0  0.50300  0.50300 DIPD C17     9
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.733520   -5.411750   15.359800     1XA   0  0.45000  0.45000 DIPD H5     10
  43     2 1     0 0     0 0     0 0     0 0     0 0  -10.889000   -3.317770   16.739100     1XA   0  0.45000  0.45000 DIPD H6     11
  43     3 1     0 0     0 0     0 0     0 0     0 0   -9.918050   -5.110300   18.289801     1XA   0  0.45000  0.45000 DIPD H7     12
  43     3 1     0 0     0 0     0 0     0 0     0 0   -8.574200   -6.019210   17.699699     1XA   0  0.45000  0.45000 DIPD H8     13
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.446800   -2.260910   14.549800     1XA   0  0.15000  0.15000 DIPD H9     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.968370   -3.749050   13.400900     1XA   0  0.00000  0.00000 DIPD H10    15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.178150   -2.669500   12.710100     1XA   0  0.00000  0.00000 DIPD H11    16
  44     4 1     0 0     0 0     0 0     0 0     0 0   -9.610000   -5.110730   10.465900     1XA   0  0.45000  0.45000 DIPD H14    17
  44     4 1     0 0     0 0     0 0     0 0     0 0   -9.389120   -3.505770   10.713000     1XA   0  0.45000  0.45000 DIPD H15    18
  44     4 1     0 0     0 0     0 0     0 0     0 0  -10.394800   -4.386640   11.714800     1XA   0  0.45000  0.45000 DIPD H16    19
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.516220   -5.728200   12.494200     1XA   0  0.00000  0.00000 DIPD H17    20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.479210   -4.821150   11.363300     1XA   0  0.00000  0.00000 DIPD H18    21
   11    [DIRMIA,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     5 1     6 1     0 0     0 0   -8.473980   -3.840110   13.665800     1XA   0  1.33280  1.33280 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -8.375610   -4.354190   12.318700     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.839400   -2.602980   14.071200     1XA   0 -0.65000 -0.65000 UNCH O2      3
  16     5 1    11 1     0 0     0 0     0 0     0 0   -7.976500   -4.554500   16.065001     1XA   0 -0.31700 -0.31700 UNCH O3      4
  25     1 1     4 1     7 1     0 0     0 0     0 0   -7.902550   -5.053710   14.713200     1XA   0 -0.64100 -0.64100 UNCH N1      5
   3     1 1     8 1     9 1    10 1     0 0     0 0  -10.197000   -3.766490   14.112700     1XA   0  0.10520  0.10520 UNCH C1      6
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.357690   -5.961690   14.585900     1XA   0  0.42000  0.42000 UNCH H1      7
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.678100   -3.028820   13.466500     1XA   0  0.00000  0.00000 UNCH H2      8
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.646200   -4.748140   13.951300     1XA   0  0.00000  0.00000 UNCH H3      9
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.287500   -3.457370   15.155200     1XA   0  0.00000  0.00000 UNCH H4     10
  42     4 1     0 0     0 0     0 0     0 0     0 0   -7.388320   -3.765970   16.070999     1XA   0  0.40000  0.40000 UNCH H5     11
   27    [DISHES,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     6 2     0 0     0 0     0 0     0 0     0 0   -6.790260   -7.805310   13.202900     1XA   0 -0.57000 -0.57000 DISH O1      1
  25     3 2    11 1     0 0     0 0     0 0     0 0   -8.814750   -2.841690   13.682100     1XA   0 -0.69600 -0.69600 DISH N1      2
   2     2 2     4 1     8 1     0 0     0 0     0 0   -8.387870   -4.053460   13.616500     1XA   0  0.42120  0.42120 DISH C1      3
   2     3 1     5 2    15 1     0 0     0 0     0 0   -7.201070   -4.310770   12.766800     1XA   0 -0.13560 -0.13560 DISH C2      4
   2     4 2     6 1    16 1     0 0     0 0     0 0   -6.677770   -5.529790   12.629300     1XA   0 -0.13560 -0.13560 DISH C3      5
   2     1 2     5 1     7 1     0 0     0 0     0 0   -7.264730   -6.683370   13.324100     1XA   0  0.54120  0.54120 DISH C4      6
   2     6 1     8 2    17 1     0 0     0 0     0 0   -8.445120   -6.442140   14.172300     1XA   0 -0.13560 -0.13560 DISH C5      7
   2     3 1     7 2     9 1     0 0     0 0     0 0   -8.990420   -5.226540   14.327400     1XA   0  0.01440  0.01440 DISH C6      8
   2     8 1    10 2    12 1     0 0     0 0     0 0  -10.153900   -4.951780   15.155500     1XA   0 -0.13820 -0.13820 DISH C7      9
   2     9 2    11 1    18 1     0 0     0 0     0 0  -10.599700   -3.686560   15.224100     1XA   0 -0.28820 -0.28820 DISH C8     10
   3     2 1    10 1    13 1    14 1     0 0     0 0   -9.985630   -2.510990   14.503900     1XA   0  0.38420  0.38420 DISH C9     11
   3     9 1    22 1    23 1    24 1     0 0     0 0  -10.834500   -6.058150   15.911600     1XA   0  0.13820  0.13820 DISH C10    12
   3    11 1    19 1    20 1    21 1     0 0     0 0   -9.529420   -1.468220   15.533000     1XA   0  0.00000  0.00000 DISH C11    13
   3    11 1    25 1    26 1    27 1     0 0     0 0  -11.029200   -1.890020   13.565800     1XA   0  0.00000  0.00000 DISH C12    14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.776450   -3.451890   12.258900     1XA   0  0.15000  0.15000 DISH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.810880   -5.721250   12.009400     1XA   0  0.15000  0.15000 DISH H3     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.831360   -7.330310   14.657200     1XA   0  0.15000  0.15000 DISH H5     17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.469500   -3.460580   15.838800     1XA   0  0.15000  0.15000 DISH H8     18
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.761780   -1.879610   16.199600     1XA   0  0.00000  0.00000 DISH H111   19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -9.091990   -0.591844   15.040200     1XA   0  0.00000  0.00000 DISH H211   20
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.363200   -1.121050   16.154200     1XA   0  0.00000  0.00000 DISH H311   21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.208800   -6.824720   15.224700     1XA   0  0.00000  0.00000 DISH H110   22
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.143700   -6.525170   16.621700     1XA   0  0.00000  0.00000 DISH H210   23
  41    12 1     0 0     0 0     0 0     0 0     0 0  -11.692300   -5.693020   16.487301     1XA   0  0.00000  0.00000 DISH H310   24
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.618600   -1.021180   13.037900     1XA   0  0.00000  0.00000 DISH H112   25
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.919200   -1.558660   14.113300     1XA   0  0.00000  0.00000 DISH H212   26
  41    14 1     0 0     0 0     0 0     0 0     0 0  -11.351900   -2.608070   12.802200     1XA   0  0.00000  0.00000 DISH H312   27
   15    [DISJOE,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     7 1     0 0     0 0     0 0     0 0     0 0  -10.850700   -4.550770   12.749700     1XA   0 -0.14000 -0.14000 DISJ CL1     1
  15     6 2     0 0     0 0     0 0     0 0     0 0  -11.894000   -3.143650   15.597600     1XA   0 -0.52000 -0.52000 DISJ O1      2
  18     6 1     0 0     0 0     0 0     0 0     0 0  -11.761500   -5.325330   15.872100     1XA   0 -0.52000 -0.52000 DISJ O2      3
  18     8 1     0 0     0 0     0 0     0 0     0 0   -8.594470   -4.010420   15.955900     1XA   0 -0.85000 -0.85000 DISJ O3      4
  16     8 1     9 1     0 0     0 0     0 0     0 0   -8.143030   -4.273570   13.646600     1XA   0 -0.35670 -0.35670 DISJ O4      5
  31     2 2     3 1     7 1     0 0     0 0     0 0  -11.355900   -4.248700   15.394300     1XA   0  0.83560  0.83560 DISJ N1      6
   2     1 1     6 1     8 2     0 0     0 0     0 0  -10.313400   -4.312920   14.380900     1XA   0  0.34440  0.34440 DISJ C1      7
   2     4 1     5 1     7 2     0 0     0 0     0 0   -9.015380   -4.185120   14.770500     1XA   0 -0.07330 -0.07330 DISJ C2      8
   3     5 1    10 1    11 1    14 1     0 0     0 0   -6.749560   -4.151390   13.945500     1XA   0  0.28000  0.28000 DISJ C3      9
   3     9 1    12 1    13 1    15 1     0 0     0 0   -5.984280   -4.269280   12.639200     1XA   0  0.00000  0.00000 DISJ C4     10
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.538110   -3.174000   14.395000     1XA   0  0.00000  0.00000 DISJ H3     11
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.296040   -3.488050   11.938000     1XA   0  0.00000  0.00000 DISJ H4     12
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.907420   -4.182570   12.808900     1XA   0  0.00000  0.00000 DISJ H5     13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.429990   -4.955230   14.619100     1XA   0  0.00000  0.00000 DISJ H3F    14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -6.190260   -5.230800   12.157300     1XA   0  0.00000  0.00000 DISJ H4F    15
   14    [DITRAZ,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     2 1     0 0     0 0     0 0     0 0   -9.317770   -3.278630   13.004900     1XA   0 -0.36100 -0.36100 DITR S1      1
   2     1 1     4 1     3 2     0 0     0 0     0 0   -9.722330   -3.792590   14.610300     1XA   0  0.83980  0.83980 DITR C1      2
  31     2 2     8 1     7 1     0 0     0 0     0 0  -10.497600   -2.976340   15.286100     1XA   0 -0.75440 -0.75440 DITR N1      3
  25     2 1     9 1     5 1     0 0     0 0     0 0   -9.311010   -4.948150   15.134700     1XA   0 -0.52740 -0.52740 DITR N2      4
  26     4 1    11 1    10 1     0 0     0 0     0 0   -8.487630   -5.794710   14.397400     1XA   0 -0.49700 -0.49700 DITR N3      5
   3     1 1    14 1    13 1    12 1     0 0     0 0   -7.702170   -2.529370   13.323700     1XA   0  0.23000  0.23000 DITR C2      6
  44     3 1     0 0     0 0     0 0     0 0     0 0  -10.816300   -3.162310   16.225100     1XA   0  0.45000  0.45000 DITR H1      7
  44     3 1     0 0     0 0     0 0     0 0     0 0  -10.800900   -2.125530   14.825600     1XA   0  0.45000  0.45000 DITR H2      8
  43     4 1     0 0     0 0     0 0     0 0     0 0   -9.584990   -5.171220   16.090500     1XA   0  0.45000  0.45000 DITR H33     9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.643060   -5.700880   13.387800     1XA   0  0.36000  0.36000 DITR H4     10
  43     5 1     0 0     0 0     0 0     0 0     0 0   -8.593000   -6.772040   14.682500     1XA   0  0.36000  0.36000 DITR H5     11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.002680   -3.274140   13.711600     1XA   0  0.00000  0.00000 DITR H6     12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.799970   -1.716430   14.048100     1XA   0  0.00000  0.00000 DITR H7     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.300510   -2.123090   12.391900     1XA   0  0.00000  0.00000 DITR H8     14
   27    [DITYAG10,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     6 1     0 0     0 0     0 0     0 0     0 0  -14.393200   -3.913870   14.608700     1XA   0 -0.17700 -0.17700 UNCH CL1     1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -8.124320   -5.574670   13.033000     1XA   0 -0.57000 -0.57000 UNCH O1      2
   2     4 2     8 1     9 1     0 0     0 0     0 0   -9.949690   -4.381030   13.917400     1XA   0  0.08620  0.08620 UNCH C1      3
   2     3 2     5 1    15 1     0 0     0 0     0 0  -10.446000   -3.259090   14.594400     1XA   0 -0.15000 -0.15000 UNCH C2      4
   2     4 1     6 2    16 1     0 0     0 0     0 0  -11.822400   -3.117840   14.806700     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     1 1     5 2     7 1     0 0     0 0     0 0  -12.703600   -4.093920   14.344200     1XA   0  0.17700  0.17700 UNCH C4      6
   2     6 1     8 2    17 1     0 0     0 0     0 0  -12.222500   -5.212720   13.669500     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     3 1     7 2    18 1     0 0     0 0     0 0  -10.848400   -5.355500   13.456500     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     2 2     3 1    10 1     0 0     0 0     0 0   -8.489500   -4.583790   13.662400     1XA   0  0.42280  0.42280 UNCH C7      9
   3     9 1    11 1    19 1    20 1     0 0     0 0   -7.505020   -3.555150   14.188800     1XA   0  0.06100  0.06100 UNCH C8     10
   3    10 1    12 1    14 1    21 1     0 0     0 0   -6.047220   -3.891730   13.893400     1XA   0  0.00000  0.00000 UNCH C9     11
   3    11 1    13 1    22 1    23 1     0 0     0 0   -5.408250   -5.056900   14.697400     1XA   0  0.00000  0.00000 UNCH C10    12
   3    12 1    14 1    24 1    25 1     0 0     0 0   -4.109420   -4.226120   14.728300     1XA   0  0.00000  0.00000 UNCH C11    13
   3    11 1    13 1    26 1    27 1     0 0     0 0   -4.992000   -2.972130   14.564500     1XA   0  0.00000  0.00000 UNCH C12    14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.788560   -2.478810   14.966300     1XA   0  0.15000  0.15000 UNCH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.199900   -2.244240   15.332800     1XA   0  0.15000  0.15000 UNCH H3     16
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.905700   -5.976290   13.306500     1XA   0  0.15000  0.15000 UNCH H5     17
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.481600   -6.234120   12.927300     1XA   0  0.15000  0.15000 UNCH H6     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.741180   -2.592100   13.721600     1XA   0  0.00000  0.00000 UNCH H81    19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.648520   -3.465480   15.271900     1XA   0  0.00000  0.00000 UNCH H82    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -5.869420   -3.984840   12.811700     1XA   0  0.00000  0.00000 UNCH H9     21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.847470   -5.220740   15.688500     1XA   0  0.00000  0.00000 UNCH H101   22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.342650   -6.014830   14.175100     1XA   0  0.00000  0.00000 UNCH H102   23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.529400   -4.283070   15.652600     1XA   0  0.00000  0.00000 UNCH H111   24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.445760   -4.412990   13.876300     1XA   0  0.00000  0.00000 UNCH H112   25
  41    14 1     0 0     0 0     0 0     0 0     0 0   -5.309110   -2.533280   15.517900     1XA   0  0.00000  0.00000 UNCH H121   26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.578980   -2.182970   13.930900     1XA   0  0.00000  0.00000 UNCH H122   27
   20    [DIVJUN,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    10 1     7 2     2 1     0 0     0 0     0 0   -7.914110   -4.474000   14.970400     1XA   0  0.60100  0.60100 DIVJ C2      1
   2     1 1     8 1     6 2     0 0     0 0     0 0   -9.046960   -4.122400   14.079900     1XA   0  0.69880  0.69880 DIVJ C3      2
   3    15 1    14 1     6 1     4 1     0 0     0 0   -7.736840   -4.679630   12.025400     1XA   0  0.48950  0.48950 DIVJ C5      3
   3     3 1    17 1    16 1    10 1     0 0     0 0   -6.453490   -4.225520   12.700200     1XA   0  0.23000  0.23000 DIVJ C6      4
   3    20 1    19 1    18 1     8 1     0 0     0 0  -11.407400   -3.316880   14.091300     1XA   0  0.48950  0.48950 DIVJ C10     5
  31     2 2     3 1    11 1     0 0     0 0     0 0   -8.934530   -4.209480   12.758700     1XA   0 -0.79390 -0.79390 DIVJ N4      6
  25     1 2     9 1     0 0     0 0     0 0     0 0   -8.181180   -4.397790   16.249399     1XA   0 -0.51300 -0.51300 DIVJ N7      7
  25     2 1     5 1    13 1     0 0     0 0     0 0  -10.148600   -3.722510   14.703000     1XA   0 -0.79390 -0.79390 DIVJ N9      8
  16     7 1    12 1     0 0     0 0     0 0     0 0   -7.083760   -4.735020   17.054199     1XA   0 -0.33700 -0.33700 DIVJ O8      9
  49     1 1     4 1     0 0     0 0     0 0     0 0   -6.328110   -4.960850   14.347500     1XA   0 -0.37100 -0.37100 DIVJ S1     10
  44     6 1     0 0     0 0     0 0     0 0     0 0   -9.743500   -3.966540   12.201700     1XA   0  0.45000  0.45000 DIVJ H4     11
  42     9 1     0 0     0 0     0 0     0 0     0 0   -7.422070   -4.654430   17.967300     1XA   0  0.40000  0.40000 DIVJ H8     12
  43     8 1     0 0     0 0     0 0     0 0     0 0  -10.065100   -3.722750   15.724700     1XA   0  0.45000  0.45000 DIVJ H9     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.795340   -5.769880   11.934000     1XA   0  0.00000  0.00000 DIVJ H31    14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.788550   -4.257700   11.016100     1XA   0  0.00000  0.00000 DIVJ H52    15
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.431540   -3.134910   12.795600     1XA   0  0.00000  0.00000 DIVJ H61    16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -5.585190   -4.533470   12.110300     1XA   0  0.00000  0.00000 DIVJ H62    17
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.822000   -4.150900   13.519300     1XA   0  0.00000  0.00000 DIVJ H101   18
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.236900   -2.458580   13.436300     1XA   0  0.00000  0.00000 DIVJ H102   19
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.110400   -3.034990   14.879200     1XA   0  0.00000  0.00000 DIVJ H103   20
   25    [DIVTUX,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    25 1     9 1     0 0     0 0     0 0     0 0  -10.997500   -3.812050   15.658700     1XA   0 -0.68000 -0.68000 UNCH O1      1
  16    13 1     3 1     0 0     0 0     0 0     0 0   -6.892520   -4.483900   14.850200     1XA   0 -0.34040 -0.34040 UNCH O2      2
   2     2 1     8 1     4 2     0 0     0 0     0 0   -7.889230   -5.252800   14.303900     1XA   0  0.08250  0.08250 UNCH C1      3
   2     3 2    14 1     5 1     0 0     0 0     0 0   -7.487740   -6.171450   13.332800     1XA   0 -0.15000 -0.15000 UNCH C2      4
   2     4 1    15 1     6 2     0 0     0 0     0 0   -8.427470   -7.002350   12.726100     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     5 2    16 1     7 1     0 0     0 0     0 0   -9.766610   -6.919660   13.098800     1XA   0 -0.15000 -0.15000 UNCH C4      6
   2     6 1    17 1     8 2     0 0     0 0     0 0  -10.163800   -6.007950   14.079500     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     3 1     7 2     9 1     0 0     0 0     0 0   -9.230310   -5.155200   14.690400     1XA   0 -0.14350 -0.14350 UNCH C6      8
   3     1 1     8 1    18 1    10 1     0 0     0 0   -9.636700   -4.217430   15.795100     1XA   0  0.42350  0.42350 UNCH C7      9
   3     9 1    19 1    13 1    11 1     0 0     0 0   -8.763340   -2.979770   15.794000     1XA   0  0.00000  0.00000 UNCH C8     10
   3    10 1    21 1    20 1    12 1     0 0     0 0   -8.734670   -2.049040   14.552300     1XA   0  0.00000  0.00000 UNCH C9     11
   3    11 1    23 1    22 1    13 1     0 0     0 0   -7.207100   -1.972380   14.715000     1XA   0  0.00000  0.00000 UNCH C10    12
   3     2 1    10 1    12 1    24 1     0 0     0 0   -7.269670   -3.275770   15.547600     1XA   0  0.25790  0.25790 UNCH C11    13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -6.441280   -6.235500   13.048000     1XA   0  0.15000  0.15000 UNCH H2     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.115140   -7.713560   11.966500     1XA   0  0.15000  0.15000 UNCH H3     15
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.503700   -7.567170   12.631300     1XA   0  0.15000  0.15000 UNCH H4     16
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.212300   -5.962210   14.367600     1XA   0  0.15000  0.15000 UNCH H5     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -9.540310   -4.754240   16.746599     1XA   0  0.00000  0.00000 UNCH H7     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.916350   -2.403170   16.718901     1XA   0  0.00000  0.00000 UNCH H8     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.264670   -1.099440   14.667900     1XA   0  0.00000  0.00000 UNCH H91    20
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.051950   -2.512120   13.611600     1XA   0  0.00000  0.00000 UNCH H92    21
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.863710   -1.103630   15.288000     1XA   0  0.00000  0.00000 UNCH H101   22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.638650   -2.027370   13.782500     1XA   0  0.00000  0.00000 UNCH H102   23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.671480   -3.207030   16.464500     1XA   0  0.00000  0.00000 UNCH H11    24
  42     1 1     0 0     0 0     0 0     0 0     0 0  -11.218900   -3.284390   16.443701     1XA   0  0.40000  0.40000 UNCH H1     25
   14    [DIVVEJ,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     2 2     0 0     0 0     0 0     0 0     0 0   -9.313620   -4.791490   12.289100     1XA   0 -0.57000 -0.57000 DIVV O1      1
   2     1 2     4 1     5 1     0 0     0 0     0 0   -9.810280   -4.779920   13.400500     1XA   0  0.97300  0.97300 DIVV C1      2
   2     5 1     6 1     7 2     0 0     0 0     0 0   -7.889530   -3.773090   14.495000     1XA   0  1.20000  1.20000 DIVV C2      3
  25     2 1     8 1     9 1     0 0     0 0     0 0  -11.041300   -5.230230   13.698800     1XA   0 -0.80000 -0.80000 DIVV N1      4
  25     2 1     3 1    10 1     0 0     0 0     0 0   -9.127540   -4.281390   14.510800     1XA   0 -0.85967 -0.85967 DIVV N2      5
  25     3 1    11 1    12 1     0 0     0 0     0 0   -7.342260   -3.325110   15.633000     1XA   0 -0.96667 -0.96667 DIVV N3      6
  31     3 2    13 1    14 1     0 0     0 0     0 0   -7.171840   -3.695210   13.374200     1XA   0 -0.96667 -0.96667 DIVV N4      7
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.590300   -5.606310   12.933100     1XA   0  0.37000  0.37000 DIVV H1      8
  43     4 1     0 0     0 0     0 0     0 0     0 0  -11.473800   -5.231330   14.609300     1XA   0  0.37000  0.37000 DIVV H2      9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.610690   -4.309470   15.390200     1XA   0  0.45000  0.45000 DIVV H3     10
  43     6 1     0 0     0 0     0 0     0 0     0 0   -7.828850   -3.353300   16.519199     1XA   0  0.45000  0.45000 DIVV H4     11
  43     6 1     0 0     0 0     0 0     0 0     0 0   -6.406460   -2.937320   15.639400     1XA   0  0.45000  0.45000 DIVV H5     12
  44     7 1     0 0     0 0     0 0     0 0     0 0   -7.586040   -4.036270   12.502600     1XA   0  0.45000  0.45000 DIVV H7     13
  44     7 1     0 0     0 0     0 0     0 0     0 0   -6.236650   -3.317250   13.331500     1XA   0  0.45000  0.45000 DIVV H8     14
   34    [DIVWEK,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     5 1     0 0     0 0     0 0     0 0    0.209542    9.970760   -1.803250     1XA   0 -0.15340 -0.15340 UNCH O1      1
   2     1 1     3 1     6 2     0 0     0 0     0 0   -0.378119    9.343520   -0.736908     1XA   0  0.09110  0.09110 UNCH C2      2
   2     2 1     4 1    13 2     0 0     0 0     0 0   -1.662260   10.011700   -0.442030     1XA   0  0.54120  0.54120 UNCH C3      3
   2     3 1     5 2    14 1     0 0     0 0     0 0   -1.795090   11.092500   -1.456680     1XA   0 -0.01400 -0.01400 UNCH C4      4
   2     1 1     4 2    20 1     0 0     0 0     0 0   -0.664912   10.998100   -2.182540     1XA   0  0.09110  0.09110 UNCH C5      5
   2     2 2     7 1    28 1     0 0     0 0     0 0    0.107207    8.310280   -0.036366     1XA   0 -0.17840 -0.17840 UNCH C20     6
   2     6 1     8 1    12 2     0 0     0 0     0 0    1.386290    7.630540   -0.280024     1XA   0  0.02840  0.02840 UNCH C21     7
   2     7 1     9 2    29 1     0 0     0 0     0 0    2.127320    7.179820    0.821092     1XA   0 -0.15000 -0.15000 UNCH C22     8
   2     8 2    10 1    24 1     0 0     0 0     0 0    3.335120    6.501440    0.638723     1XA   0 -0.15000 -0.15000 UNCH C23     9
   2     9 1    11 2    32 1     0 0     0 0     0 0    3.809380    6.255870   -0.647517     1XA   0 -0.15000 -0.15000 UNCH C24    10
   2    10 2    12 1    25 1     0 0     0 0     0 0    3.074130    6.683310   -1.750730     1XA   0 -0.15000 -0.15000 UNCH C25    11
   2     7 2    11 1    27 1     0 0     0 0     0 0    1.865890    7.361790   -1.568420     1XA   0 -0.15000 -0.15000 UNCH C26    12
  15     3 2     0 0     0 0     0 0     0 0     0 0   -2.440660    9.733580    0.449236     1XA   0 -0.57000 -0.57000 UNCH O30    13
   2     4 1    15 2    19 1     0 0     0 0     0 0   -2.934360   12.006600   -1.532820     1XA   0  0.02840  0.02840 UNCH C41    14
   2    14 2    16 1    26 1     0 0     0 0     0 0   -3.386770   12.662400   -0.378904     1XA   0 -0.15000 -0.15000 UNCH C42    15
   2    15 1    17 2    34 1     0 0     0 0     0 0   -4.487910   13.520900   -0.430089     1XA   0 -0.15000 -0.15000 UNCH C43    16
   2    16 2    18 1    31 1     0 0     0 0     0 0   -5.154440   13.729200   -1.634730     1XA   0 -0.15000 -0.15000 UNCH C44    17
   2    17 1    19 2    33 1     0 0     0 0     0 0   -4.724260   13.075100   -2.786490     1XA   0 -0.15000 -0.15000 UNCH C45    18
   2    14 1    18 2    30 1     0 0     0 0     0 0   -3.624280   12.214500   -2.734860     1XA   0 -0.15000 -0.15000 UNCH C46    19
   2     5 1    21 2    22 1     0 0     0 0     0 0   -0.269106   11.885700   -3.294000     1XA   0  0.70560  0.70560 UNCH C50    20
  15    20 2     0 0     0 0     0 0     0 0     0 0   -0.831396   12.889800   -3.686100     1XA   0 -0.57000 -0.57000 UNCH O51    21
  16    20 1    23 1     0 0     0 0     0 0     0 0    0.860439   11.455800   -3.886890     1XA   0 -0.65000 -0.65000 UNCH O52    22
  42    22 1     0 0     0 0     0 0     0 0     0 0    1.031690   12.120700   -4.585910     1XA   0  0.50000  0.50000 UNCH H52    23
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.903520    6.164080    1.501590     1XA   0  0.15000  0.15000 UNCH H23    24
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.437510    6.485440   -2.755870     1XA   0  0.15000  0.15000 UNCH H25    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -2.890660   12.507500    0.577611     1XA   0  0.15000  0.15000 UNCH H42    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.305010    7.668150   -2.447890     1XA   0  0.15000  0.15000 UNCH H26    27
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.467412    7.937050    0.810126     1XA   0  0.15000  0.15000 UNCH H20    28
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.774870    7.359330    1.834700     1XA   0  0.15000  0.15000 UNCH H22    29
  41    19 1     0 0     0 0     0 0     0 0     0 0   -3.315450   11.713100   -3.649200     1XA   0  0.15000  0.15000 UNCH H46    30
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.010670   14.397300   -1.675150     1XA   0  0.15000  0.15000 UNCH H44    31
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.748390    5.727560   -0.790360     1XA   0  0.15000  0.15000 UNCH H24    32
  41    18 1     0 0     0 0     0 0     0 0     0 0   -5.244150   13.233700   -3.727800     1XA   0  0.15000  0.15000 UNCH H45    33
  41    16 1     0 0     0 0     0 0     0 0     0 0   -4.826310   14.022300    0.473007     1XA   0  0.15000  0.15000 UNCH H43    34
   16    [DIWCOB,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     6 1     4 1     2 2     0 0     0 0     0 0   -9.226260   -4.699680   14.908200     1XA   0  1.20000  1.20000 DIWC C1      1
  31     1 2     8 1     3 1     0 0     0 0     0 0   -8.220040   -4.777550   15.845600     1XA   0 -0.70167 -0.70167 DIWC N1      2
  26     2 1    10 1     9 1     0 0     0 0     0 0   -7.018800   -5.424130   15.533000     1XA   0 -0.53500 -0.53500 DIWC N2      3
  25     1 1    11 1     5 1     0 0     0 0     0 0   -9.066560   -5.293180   13.675600     1XA   0 -0.70167 -0.70167 DIWC N3      4
  26     4 1    13 1    12 1     0 0     0 0     0 0  -10.079700   -5.198000   12.714700     1XA   0 -0.53500 -0.53500 DIWC N4      5
  25     1 1    14 1     7 1     0 0     0 0     0 0  -10.400200   -4.045830   15.210800     1XA   0 -0.70167 -0.70167 DIWC N5      6
  26     6 1    16 1    15 1     0 0     0 0     0 0  -10.556600   -3.425010   16.455299     1XA   0 -0.53500 -0.53500 DIWC N6      7
  44     2 1     0 0     0 0     0 0     0 0     0 0   -8.435460   -4.579560   16.822201     1XA   0  0.45000  0.45000 DIWC H2      8
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.559880   -4.942350   14.751200     1XA   0  0.36000  0.36000 DIWC H3      9
  43     3 1     0 0     0 0     0 0     0 0     0 0   -6.379610   -5.369290   16.335100     1XA   0  0.36000  0.36000 DIWC H4     10
  43     4 1     0 0     0 0     0 0     0 0     0 0   -8.330520   -5.987600   13.550900     1XA   0  0.45000  0.45000 DIWC H5     11
  43     5 1     0 0     0 0     0 0     0 0     0 0   -9.784910   -5.676770   11.855200     1XA   0  0.36000  0.36000 DIWC H6     12
  43     5 1     0 0     0 0     0 0     0 0     0 0  -10.233600   -4.212790   12.470700     1XA   0  0.36000  0.36000 DIWC H7     13
  43     6 1     0 0     0 0     0 0     0 0     0 0  -11.224700   -4.214930   14.635500     1XA   0  0.45000  0.45000 DIWC H8     14
  43     7 1     0 0     0 0     0 0     0 0     0 0  -11.477400   -2.972310   16.500799     1XA   0  0.36000  0.36000 DIWC H9     15
  43     7 1     0 0     0 0     0 0     0 0     0 0   -9.853580   -2.684740   16.563400     1XA   0  0.36000  0.36000 DIWC H10    16
   22    [DIXJEZ,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     6 2     2 1     0 0     0 0     0 0     0 0   -8.469640   -2.709710   13.128100     1XA   0 -0.62000 -0.62000 DIXJ N1      1
   2     1 1    13 1     3 2     0 0     0 0     0 0   -7.844300   -3.383790   12.146700     1XA   0  0.52100  0.52100 DIXJ C2      2
  25     2 2    14 1     4 1     0 0     0 0     0 0   -7.522770   -4.673240   12.181300     1XA   0 -0.12600 -0.12600 DIXJ N3      3
   2     3 1    10 1     5 2     0 0     0 0     0 0   -7.866210   -5.325670   13.313200     1XA   0  0.15640  0.15640 DIXJ C4      4
   2     4 2     8 1     6 1     0 0     0 0     0 0   -8.514820   -4.728810   14.382300     1XA   0  0.22720  0.22720 DIXJ C5      5
   2     1 2     5 1     7 1     0 0     0 0     0 0   -8.844590   -3.344400   14.289600     1XA   0  0.41000  0.41000 DIXJ C6      6
  25     6 1    12 1    11 1     0 0     0 0     0 0   -9.535980   -2.613510   15.251100     1XA   0 -0.83820 -0.83820 DIXJ N6      7
  25     5 1     9 2     0 0     0 0     0 0     0 0   -8.708330   -5.674950   15.368000     1XA   0 -0.56530 -0.56530 DIXJ N7      8
   2     8 2    15 1    10 1     0 0     0 0     0 0   -8.203790   -6.797680   14.908600     1XA   0  0.03650  0.03650 DIXJ C8      9
  25     4 1     9 1    16 1     0 0     0 0     0 0   -7.676890   -6.636280   13.655300     1XA   0  0.03320  0.03320 DIXJ N9     10
   3     7 1    19 1    18 1    17 1     0 0     0 0   -9.431260   -1.160950   15.163000     1XA   0  0.36910  0.36910 DIXJ C10    11
   3     7 1    22 1    21 1    20 1     0 0     0 0   -9.672240   -3.178060   16.590401     1XA   0  0.36910  0.36910 DIXJ C11    12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.582250   -2.826990   11.251800     1XA   0  0.15000  0.15000 DIXJ H2     13
  43     3 1     0 0     0 0     0 0     0 0     0 0   -7.051920   -5.119070   11.399800     1XA   0  0.45700  0.45700 DIXJ H3     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.191890   -7.747630   15.432200     1XA   0  0.15000  0.15000 DIXJ H8     15
  43    10 1     0 0     0 0     0 0     0 0     0 0   -7.239290   -7.371950   13.115800     1XA   0  0.27000  0.27000 DIXJ H9     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -8.404230   -0.830355   15.354300     1XA   0  0.00000  0.00000 DIXJ H101   17
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.083200   -0.678974   15.900100     1XA   0  0.00000  0.00000 DIXJ H102   18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.751030   -0.792556   14.181700     1XA   0  0.00000  0.00000 DIXJ H103   19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.693170   -3.372990   17.041700     1XA   0  0.00000  0.00000 DIXJ H111   20
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.264500   -4.098580   16.572599     1XA   0  0.00000  0.00000 DIXJ H112   21
  41    12 1     0 0     0 0     0 0     0 0     0 0  -10.208100   -2.486950   17.250999     1XA   0  0.00000  0.00000 DIXJ H113   22
   21    [DIYDIY,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     6 2     7 1     0 0     0 0     0 0    1.919940    3.516600   -0.395323     1XA   0  0.08250  0.08250 UNCH C1      1
   2     1 1     3 2    12 1     0 0     0 0     0 0    2.606180    4.742330   -0.379736     1XA   0  0.08620  0.08620 UNCH C2      2
   2     2 2     4 1    14 1     0 0     0 0     0 0    2.503090    5.633230   -1.457010     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 1     5 2    15 1     0 0     0 0     0 0    1.714520    5.307720   -2.557780     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 2     6 1    16 1     0 0     0 0     0 0    1.030490    4.095070   -2.582460     1XA   0 -0.15000 -0.15000 UNCH C5      5
   2     1 2     5 1    17 1     0 0     0 0     0 0    1.131190    3.203270   -1.508630     1XA   0 -0.15000 -0.15000 UNCH C6      6
  16     1 1     8 1     0 0     0 0     0 0     0 0    2.076170    2.706780    0.696965     1XA   0 -0.36250 -0.36250 UNCH O7      7
   3     7 1     9 1    18 1    19 1     0 0     0 0    1.391100    1.458720    0.705818     1XA   0  0.34100  0.34100 UNCH C8      8
   2     8 1    10 2    11 1     0 0     0 0     0 0    1.693480    0.717200    1.994170     1XA   0  0.65900  0.65900 UNCH C9      9
  15     9 2     0 0     0 0     0 0     0 0     0 0    2.403530    1.077750    2.917900     1XA   0 -0.57000 -0.57000 UNCH O10    10
  16     9 1    21 1     0 0     0 0     0 0     0 0    1.064330   -0.477565    2.050880     1XA   0 -0.65000 -0.65000 UNCH O11    11
   2     2 1    13 2    20 1     0 0     0 0     0 0    3.453080    5.120070    0.774320     1XA   0  0.42380  0.42380 UNCH C21    12
  15    12 2     0 0     0 0     0 0     0 0     0 0    4.060950    6.185220    0.808717     1XA   0 -0.57000 -0.57000 UNCH O21    13
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.037750    6.581200   -1.437840     1XA   0  0.15000  0.15000 UNCH H3     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.634910    5.999180   -3.393170     1XA   0  0.15000  0.15000 UNCH H4     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.414396    3.840600   -3.442330     1XA   0  0.15000  0.15000 UNCH H5     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.577386    2.272470   -1.579570     1XA   0  0.15000  0.15000 UNCH H6     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.308632    1.623650    0.666028     1XA   0  0.00000  0.00000 UNCH H81    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.738070    0.833405   -0.124299     1XA   0  0.00000  0.00000 UNCH H82    19
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.520370    4.405290    1.610730     1XA   0  0.06000  0.06000 UNCH H21    20
  42    11 1     0 0     0 0     0 0     0 0     0 0    1.340470   -0.845319    2.918050     1XA   0  0.50000  0.50000 UNCH H11    21
   34    [DIYPOQ,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    18 1    10 1     2 1     0 0     0 0     0 0   -7.844630   -7.163530   15.196800     1XA   0 -0.81967 -0.81967 DIYP N1      1
   2     1 1    11 1     3 2     0 0     0 0     0 0   -7.654120   -7.946570   14.106300     1XA   0  1.20000  1.20000 DIYP C2      2
  25     2 2    19 1     4 1     0 0     0 0     0 0   -7.796810   -7.408840   12.896900     1XA   0 -0.85967 -0.85967 DIYP N3      3
   2     3 1    12 2     9 1     0 0     0 0     0 0   -8.128030   -6.063800   12.692000     1XA   0  0.89860  0.89860 DIYP C4      4
  32    21 1    20 1     9 1     6 1     0 0     0 0   -8.707660   -3.889820   13.801800     1XA   0 -0.75900 -0.75900 DIYP N5      5
   3     5 1    22 1    13 1     7 1     0 0     0 0   -8.344790   -3.018150   15.032100     1XA   0  0.50300  0.50300 DIYP C6      6
   3     6 1    24 1    23 1     8 1     0 0     0 0   -8.787310   -3.764270   16.330900     1XA   0  0.36910  0.36910 DIYP C7      7
  25     7 1    25 1    10 1     0 0     0 0     0 0   -8.312450   -5.158000   16.319201     1XA   0 -0.86910 -0.86910 DIYP N8      8
   2     4 1     5 1    10 2     0 0     0 0     0 0   -8.324100   -5.274200   13.931300     1XA   0  0.37040  0.37040 DIYP C9      9
   2     1 1     8 1     9 2     0 0     0 0     0 0   -8.180570   -5.840020   15.143900     1XA   0  0.40300  0.40300 DIYP C10    10
  25     2 1    27 1    26 1     0 0     0 0     0 0   -7.327300   -9.233880   14.243900     1XA   0 -0.96667 -0.96667 DIYP N11    11
  15     4 2     0 0     0 0     0 0     0 0     0 0   -8.240460   -5.574450   11.583200     1XA   0 -0.57000 -0.57000 DIYP O12    12
   3     6 1    28 1    15 1    14 1     0 0     0 0   -9.086430   -1.675820   14.809700     1XA   0  0.28000  0.28000 DIYP C13    13
  16    13 1    29 1     0 0     0 0     0 0     0 0  -10.417000   -2.012620   14.377300     1XA   0 -0.68000 -0.68000 DIYP O14    14
   3    13 1    30 1    17 1    16 1     0 0     0 0   -9.072330   -0.759620   16.046600     1XA   0  0.28000  0.28000 DIYP C15    15
  16    15 1    31 1     0 0     0 0     0 0     0 0   -7.755890   -0.784861   16.584999     1XA   0 -0.68000 -0.68000 DIYP O16    16
   3    15 1    34 1    33 1    32 1     0 0     0 0   -9.463360    0.673092   15.703500     1XA   0  0.00000  0.00000 DIYP C17    17
  43     1 1     0 0     0 0     0 0     0 0     0 0   -7.695380   -7.609640   16.098499     1XA   0  0.45000  0.45000 DIYP H1     18
  43     3 1     0 0     0 0     0 0     0 0     0 0   -7.657410   -7.970800   12.065300     1XA   0  0.45000  0.45000 DIYP H3     19
  44     5 1     0 0     0 0     0 0     0 0     0 0   -9.734880   -3.777630   13.691300     1XA   0  0.45000  0.45000 DIYP H51    20
  44     5 1     0 0     0 0     0 0     0 0     0 0   -8.317430   -3.468010   12.942700     1XA   0  0.45000  0.45000 DIYP H52    21
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.255600   -2.891930   15.008100     1XA   0  0.00000  0.00000 DIYP H6     22
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.880280   -3.772070   16.415701     1XA   0  0.00000  0.00000 DIYP H71    23
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.385070   -3.267570   17.218800     1XA   0  0.00000  0.00000 DIYP H72    24
  43     8 1     0 0     0 0     0 0     0 0     0 0   -8.514780   -5.690710   17.165100     1XA   0  0.40000  0.40000 DIYP H8     25
  43    11 1     0 0     0 0     0 0     0 0     0 0   -7.177000   -9.843380   13.444600     1XA   0  0.45000  0.45000 DIYP H111   26
  43    11 1     0 0     0 0     0 0     0 0     0 0   -7.209070   -9.676160   15.150400     1XA   0  0.45000  0.45000 DIYP H112   27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -8.598790   -1.166450   13.968400     1XA   0  0.00000  0.00000 DIYP H13    28
  42    14 1     0 0     0 0     0 0     0 0     0 0  -10.919000   -1.178110   14.253100     1XA   0  0.40000  0.40000 DIYP H14    29
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.765460   -1.137230   16.806700     1XA   0  0.00000  0.00000 DIYP H15    30
  42    16 1     0 0     0 0     0 0     0 0     0 0   -7.679710   -0.066181   17.247000     1XA   0  0.40000  0.40000 DIYP H16    31
  41    17 1     0 0     0 0     0 0     0 0     0 0   -8.765550    1.106150   14.978500     1XA   0  0.00000  0.00000 DIYP H171   32
  41    17 1     0 0     0 0     0 0     0 0     0 0  -10.476200    0.729914   15.295100     1XA   0  0.00000  0.00000 DIYP H172   33
  41    17 1     0 0     0 0     0 0     0 0     0 0   -9.417610    1.305320   16.596901     1XA   0  0.00000  0.00000 DIYP H173   34
   16    [DIYPUW,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     2 2     0 0     0 0     0 0     0 0     0 0   -8.883930   -2.746530   14.355200     1XA   0 -0.57000 -0.57000 UNCH O1      1
   2     1 2     3 1    10 1     0 0     0 0     0 0   -8.884000   -3.976420   14.355000     1XA   0  0.69000  0.69000 UNCH C1      2
  25     2 1     4 1     5 1     0 0     0 0     0 0   -9.893890   -4.775160   14.912600     1XA   0 -0.35800 -0.35800 UNCH N1      3
   3     3 1     5 1     6 1     7 1     0 0     0 0  -10.549800   -4.368010   16.122400     1XA   0 -0.05100 -0.05100 UNCH C2      4
   3     3 1     4 1     8 1     9 1     0 0     0 0  -11.267200   -4.367790   14.823500     1XA   0 -0.05100 -0.05100 UNCH C3      5
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.709500   -5.180500   16.816401     1XA   0  0.10000  0.10000 UNCH H21     6
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.215600   -3.427560   16.540501     1XA   0  0.10000  0.10000 UNCH H22     7
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.939600   -5.180120   14.588900     1XA   0  0.10000  0.10000 UNCH H31     8
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.442800   -3.427180   14.318200     1XA   0  0.10000  0.10000 UNCH H32     9
  25     2 1    11 1    12 1     0 0     0 0     0 0   -7.874200   -4.775110   13.797200     1XA   0 -0.35800 -0.35800 UNCH N1B    10
   3    10 1    12 1    13 1    14 1     0 0     0 0   -7.218210   -4.367690   12.587500     1XA   0 -0.05100 -0.05100 UNCH C2B    11
   3    10 1    11 1    15 1    16 1     0 0     0 0   -6.500890   -4.367910   13.886400     1XA   0 -0.05100 -0.05100 UNCH C3B    12
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.058670   -5.180000   11.893300     1XA   0  0.10000  0.10000 UNCH H21B   13
  41    11 1     0 0     0 0     0 0     0 0     0 0   -7.552370   -3.427080   12.169700     1XA   0  0.10000  0.10000 UNCH H22B   14
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.828510   -5.180380   14.120800     1XA   0  0.10000  0.10000 UNCH H31B   15
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.325130   -3.427460   14.391900     1XA   0  0.10000  0.10000 UNCH H32B   16
   28    [DIZPUX,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    11 2     0 0     0 0     0 0     0 0     0 0   -6.994690   -5.189680   11.848400     1XA   0 -0.57000 -0.57000 CHGB O1      1
  32     3 1     6 1    13 1    14 1     0 0     0 0   -9.227730   -2.444200   13.068800     1XA   0 -0.90600 -0.90600 CHGB N1      2
   3     2 1     4 1    10 1    15 1     0 0     0 0   -9.205210   -3.930900   12.856300     1XA   0  0.64120  0.64120 CHGB C1      3
   3     3 1     5 1    16 1    17 1     0 0     0 0  -10.657100   -4.350160   13.131100     1XA   0  0.00000  0.00000 CHGB C2      4
   3     4 1     6 1    18 1    19 1     0 0     0 0  -11.332300   -3.168620   13.826000     1XA   0  0.00000  0.00000 CHGB C3      5
   3     2 1     5 1     7 1    20 1     0 0     0 0  -10.224900   -2.176110   14.143000     1XA   0  0.50300  0.50300 CHGB C4      6
   3     6 1     8 1    21 1    22 1     0 0     0 0   -9.569990   -2.331750   15.517500     1XA   0  0.00000  0.00000 CHGB C5      7
   3     7 1     9 1    23 1    24 1     0 0     0 0   -9.190260   -3.746860   15.967700     1XA   0  0.13820  0.13820 CHGB C6      8
   2     8 1    10 2    25 1     0 0     0 0     0 0   -8.203540   -4.499310   15.116200     1XA   0 -0.28820 -0.28820 CHGB C7      9
   2     3 1     9 2    11 1     0 0     0 0     0 0   -8.204150   -4.595250   13.771400     1XA   0 -0.12380 -0.12380 CHGB C8     10
   2     1 2    10 1    12 1     0 0     0 0     0 0   -7.147860   -5.386400   13.053000     1XA   0  0.49460  0.49460 CHGB C9     11
   3    11 1    26 1    27 1    28 1     0 0     0 0   -6.285620   -6.367750   13.804300     1XA   0  0.06100  0.06100 CHGB C10    12
  44     2 1     0 0     0 0     0 0     0 0     0 0   -9.516170   -1.990500   12.191400     1XA   0  0.45000  0.45000 CHGB H11    13
  44     2 1     0 0     0 0     0 0     0 0     0 0   -8.286760   -2.085340   13.279400     1XA   0  0.45000  0.45000 CHGB H12    14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.980500   -4.070840   11.795300     1XA   0  0.00000  0.00000 CHGB H1     15
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.727600   -5.262330   13.734500     1XA   0  0.00000  0.00000 CHGB H21    16
  41     4 1     0 0     0 0     0 0     0 0     0 0  -11.174500   -4.564890   12.188000     1XA   0  0.00000  0.00000 CHGB H22    17
  41     5 1     0 0     0 0     0 0     0 0     0 0  -11.899900   -3.473990   14.710600     1XA   0  0.00000  0.00000 CHGB H31    18
  41     5 1     0 0     0 0     0 0     0 0     0 0  -12.048400   -2.710180   13.132400     1XA   0  0.00000  0.00000 CHGB H32    19
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.561700   -1.141940   14.013200     1XA   0  0.00000  0.00000 CHGB H4     20
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.267300   -1.930910   16.265100     1XA   0  0.00000  0.00000 CHGB H51    21
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.679360   -1.690970   15.566300     1XA   0  0.00000  0.00000 CHGB H52    22
  41     8 1     0 0     0 0     0 0     0 0     0 0  -10.085900   -4.364330   16.103600     1XA   0  0.00000  0.00000 CHGB H61    23
  41     8 1     0 0     0 0     0 0     0 0     0 0   -8.749030   -3.653880   16.969299     1XA   0  0.00000  0.00000 CHGB H62    24
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.444360   -5.020500   15.701200     1XA   0  0.15000  0.15000 CHGB H7     25
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.772270   -7.015710   13.087200     1XA   0  0.00000  0.00000 CHGB H101   26
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.537290   -5.832530   14.393900     1XA   0  0.00000  0.00000 CHGB H102   27
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.900410   -7.005900   14.444500     1XA   0  0.00000  0.00000 CHGB H103   28
   14    [DMEOXA01,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     3 2     4 1     8 1     0 0     0 0     0 0   -8.501290   -3.630180   14.654700     1XA   0  0.72000  0.72000 UNCH C1      1
   3     4 1     5 1     6 1     7 1     0 0     0 0   -7.853300   -2.622480   16.655500     1XA   0  0.28000  0.28000 UNCH C2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.960970   -2.767780   13.983600     1XA   0 -0.57000 -0.57000 UNCH O1      3
  16     1 1     2 1     0 0     0 0     0 0     0 0   -8.533970   -3.694740   16.005699     1XA   0 -0.43000 -0.43000 UNCH O2      4
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.940110   -2.770230   17.735500     1XA   0  0.00000  0.00000 UNCH H1      5
  41     2 1     0 0     0 0     0 0     0 0     0 0   -8.314610   -1.663520   16.399200     1XA   0  0.00000  0.00000 UNCH H2      6
  41     2 1     0 0     0 0     0 0     0 0     0 0   -6.791400   -2.624940   16.390100     1XA   0  0.00000  0.00000 UNCH H3      7
   2     1 1     9 2    10 1     0 0     0 0     0 0   -9.266710   -4.837220   14.055300     1XA   0  0.72000  0.72000 UNCH C1B     8
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.807030   -5.699620   14.726400     1XA   0 -0.57000 -0.57000 UNCH O1B     9
  16     8 1    11 1     0 0     0 0     0 0     0 0   -9.234030   -4.772660   12.704300     1XA   0 -0.43000 -0.43000 UNCH O2B    10
   3    10 1    12 1    13 1    14 1     0 0     0 0   -9.914700   -5.844920   12.054500     1XA   0  0.28000  0.28000 UNCH C2B    11
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.827890   -5.697170   10.974500     1XA   0  0.00000  0.00000 UNCH H1B    12
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.453390   -6.803880   12.310800     1XA   0  0.00000  0.00000 UNCH H2B    13
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.976600   -5.842460   12.319900     1XA   0  0.00000  0.00000 UNCH H3B    14
   16    [DOCCIH,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     0 0     0 0     0 0     0 0     0 0   -6.969220   -7.277910   16.076300     1XA   0 -0.75000 -0.75000 DOCC S1      1
  51     3 1     0 0     0 0     0 0     0 0     0 0   -5.359360   -4.716060   16.155199     1XA   0 -0.75000 -0.75000 DOCC S2      2
   2     1 2     2 1     4 1     0 0     0 0     0 0   -6.729400   -5.630600   15.749900     1XA   0  0.67900  0.67900 DOCC C1      3
   2     3 1     6 1     5 2     0 0     0 0     0 0   -7.836230   -4.913020   15.033400     1XA   0 -0.17900 -0.17900 DOCC C2      4
   2     4 2     9 1     7 1     0 0     0 0     0 0   -8.870040   -4.285410   15.749400     1XA   0 -0.15000 -0.15000 DOCC C3      5
   2     4 1    10 2     8 1     0 0     0 0     0 0   -7.864890   -4.851810   13.629500     1XA   0 -0.15000 -0.15000 DOCC C4      6
  41     5 1     0 0     0 0     0 0     0 0     0 0   -8.868290   -4.319940   16.835600     1XA   0  0.15000  0.15000 DOCC H1      7
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.075820   -5.329980   13.055300     1XA   0  0.15000  0.15000 DOCC H2      8
   2     5 1    12 1    11 2     0 0     0 0     0 0   -9.903190   -3.615600   15.080500     1XA   0 -0.15000 -0.15000 DOCC C4B     9
   2     6 2    13 1    11 1     0 0     0 0     0 0   -8.898040   -4.181990   12.960700     1XA   0 -0.15000 -0.15000 DOCC C3B    10
   2     9 2    10 1    14 1     0 0     0 0     0 0   -9.931850   -3.554380   13.676700     1XA   0 -0.17900 -0.17900 DOCC C2B    11
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.692300   -3.137420   15.654800     1XA   0  0.15000  0.15000 DOCC H2B    12
  41    10 1     0 0     0 0     0 0     0 0     0 0   -8.899790   -4.147460   11.874500     1XA   0  0.15000  0.15000 DOCC H1B    13
   2    11 1    16 1    15 2     0 0     0 0     0 0  -11.038700   -2.836800   12.960100     1XA   0  0.67900  0.67900 DOCC C1B    14
  49    14 2     0 0     0 0     0 0     0 0     0 0  -10.798900   -1.189490   12.633700     1XA   0 -0.75000 -0.75000 DOCC S1B    15
  51    14 1     0 0     0 0     0 0     0 0     0 0  -12.408700   -3.751350   12.554900     1XA   0 -0.75000 -0.75000 DOCC S2B    16
   21    [DOCFIK,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1    12 1     0 0     0 0     0 0     0 0   -9.331120   -5.083920   13.002400     1XA   0  0.14000  0.14000 UNCH S10     1
  25     1 1     3 2     0 0     0 0     0 0     0 0  -10.300600   -4.283470   14.086500     1XA   0 -0.52000 -0.52000 UNCH N1      2
   2     2 2     4 1     9 1     0 0     0 0     0 0  -11.515700   -3.944960   13.772200     1XA   0  0.74400  0.74400 UNCH C1      3
  57     3 1     0 0     0 0     0 0     0 0     0 0  -12.253300   -4.273890   12.236500     1XA   0 -0.20900 -0.20900 UNCH CL1     4
  49     6 1     9 1     0 0     0 0     0 0     0 0  -11.772700   -2.839840   16.306900     1XA   0  0.18070  0.18070 UNCH S1      5
  25     5 1     7 2     0 0     0 0     0 0     0 0  -13.210300   -2.113090   16.756201     1XA   0 -0.50950 -0.50950 UNCH N2      6
   2     6 2     8 1    10 1     0 0     0 0     0 0  -14.025600   -2.220020   15.704600     1XA   0  0.53500  0.53500 UNCH C3      7
  25     7 1     9 2     0 0     0 0     0 0     0 0  -13.587300   -2.848780   14.542800     1XA   0 -0.56530 -0.56530 UNCH N4      8
   2     3 1     5 1     8 2     0 0     0 0     0 0  -12.342000   -3.245740   14.738900     1XA   0  0.29310  0.29310 UNCH C5      9
   1     7 1    11 3     0 0     0 0     0 0     0 0  -15.356400   -1.682510   15.780100     1XA   0  0.53810  0.53810 UNCH C6     10
  24    10 3     0 0     0 0     0 0     0 0     0 0  -16.434799   -1.250450   15.832500     1XA   0 -0.55710 -0.55710 UNCH N7     11
  25     1 1    13 2     0 0     0 0     0 0     0 0   -7.995670   -5.204310   13.981100     1XA   0 -0.52000 -0.52000 UNCH N1_    12
   2    12 2    14 1    19 1     0 0     0 0     0 0   -6.910700   -5.784720   13.561700     1XA   0  0.74400  0.74400 UNCH C1_    13
  57    13 1     0 0     0 0     0 0     0 0     0 0   -6.725580   -6.482250   11.983800     1XA   0 -0.20900 -0.20900 UNCH CL1_   14
  49    16 1    19 1     0 0     0 0     0 0     0 0   -5.765690   -5.239700   16.032301     1XA   0  0.18070  0.18070 UNCH S1_    15
  25    15 1    17 2     0 0     0 0     0 0     0 0   -4.193080   -5.715550   16.344000     1XA   0 -0.50950 -0.50950 UNCH N2_    16
   2    16 2    18 1    20 1     0 0     0 0     0 0   -3.761060   -6.320810   15.235400     1XA   0  0.53500  0.53500 UNCH C3_    17
  25    17 1    19 2     0 0     0 0     0 0     0 0   -4.601190   -6.438850   14.132000     1XA   0 -0.56530 -0.56530 UNCH N4_    18
   2    13 1    15 1    18 2     0 0     0 0     0 0   -5.757430   -5.876350   14.437900     1XA   0  0.29310  0.29310 UNCH C5_    19
   1    17 1    21 3     0 0     0 0     0 0     0 0   -2.425050   -6.848730   15.189000     1XA   0  0.53810  0.53810 UNCH C6_    20
  24    20 3     0 0     0 0     0 0     0 0     0 0   -1.345580   -7.278740   15.142800     1XA   0 -0.55710 -0.55710 UNCH N7_    21
   26    [DOCWUN,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     8 2     0 0     0 0     0 0     0 0     0 0   -9.380040   -2.989910   15.535600     1XA   0 -0.57000 -0.57000 DOCW O1      1
  16    16 1     5 1     0 0     0 0     0 0     0 0   -5.487230   -2.262810   15.172800     1XA   0 -0.33700 -0.33700 DOCW O2      2
  16    17 1     6 1     0 0     0 0     0 0     0 0   -8.116710   -7.353000   14.679400     1XA   0 -0.33700 -0.33700 DOCW O3      3
  25    13 1    12 1     8 1     0 0     0 0     0 0   -8.846420   -4.746290   14.100000     1XA   0 -0.22900 -0.22900 DOCW N1      4
  25     2 1    14 2     0 0     0 0     0 0     0 0   -6.263180   -3.230890   14.523600     1XA   0 -0.51300 -0.51300 DOCW N2      5
  25     3 1    13 2     0 0     0 0     0 0     0 0   -7.253810   -6.326000   15.074100     1XA   0 -0.51300 -0.51300 DOCW N3      6
   3    20 1    19 1    18 1     9 1     0 0     0 0  -11.415200   -1.921110   13.971000     1XA   0  0.13820  0.13820 DOCW C1      7
   2     1 2     4 1     9 1     0 0     0 0     0 0   -9.559840   -3.603780   14.483200     1XA   0  0.61560  0.61560 DOCW C2      8
   2     7 1     8 1    10 2     0 0     0 0     0 0  -10.678600   -3.162120   13.579000     1XA   0 -0.12380 -0.12380 DOCW C3      9
   2     9 2    21 1    11 1     0 0     0 0     0 0  -10.973600   -3.890100   12.492100     1XA   0 -0.15000 -0.15000 DOCW C4     10
   2    10 1    22 1    12 2     0 0     0 0     0 0  -10.218600   -5.066660   12.168800     1XA   0 -0.15000 -0.15000 DOCW C5     11
   2     4 1    11 2    23 1     0 0     0 0     0 0   -9.201500   -5.444850   12.949800     1XA   0 -0.04100 -0.04100 DOCW C6     12
   2     4 1     6 2    14 1     0 0     0 0     0 0   -7.716070   -5.129770   14.833200     1XA   0  0.51000  0.51000 DOCW C7     13
   2     5 2    13 1    15 1     0 0     0 0     0 0   -6.875200   -3.992600   15.385200     1XA   0  0.38900  0.38900 DOCW C8     14
   3    14 1    26 1    25 1    24 1     0 0     0 0   -6.773820   -3.895980   16.881300     1XA   0  0.06100  0.06100 DOCW C9     15
  42     2 1     0 0     0 0     0 0     0 0     0 0   -5.114530   -1.756370   14.427400     1XA   0  0.40000  0.40000 DOCW H1     16
  42     3 1     0 0     0 0     0 0     0 0     0 0   -7.644360   -8.151430   14.982800     1XA   0  0.40000  0.40000 DOCW H2     17
  41     7 1     0 0     0 0     0 0     0 0     0 0  -11.888900   -2.047400   14.950000     1XA   0  0.00000  0.00000 DOCW H3     18
  41     7 1     0 0     0 0     0 0     0 0     0 0  -12.202500   -1.671530   13.251700     1XA   0  0.00000  0.00000 DOCW H4     19
  41     7 1     0 0     0 0     0 0     0 0     0 0  -10.730300   -1.068310   14.021000     1XA   0  0.00000  0.00000 DOCW H5     20
  41    10 1     0 0     0 0     0 0     0 0     0 0  -11.778600   -3.605170   11.821300     1XA   0  0.15000  0.15000 DOCW H6     21
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.467500   -5.617120   11.267100     1XA   0  0.15000  0.15000 DOCW H7     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.591460   -6.299010   12.674100     1XA   0  0.15000  0.15000 DOCW H8     23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.793980   -4.261880   17.199699     1XA   0  0.00000  0.00000 DOCW H9     24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -7.551180   -4.498470   17.359100     1XA   0  0.00000  0.00000 DOCW H10    25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.896590   -2.858310   17.202801     1XA   0  0.00000  0.00000 DOCW H11    26
   31    [DODNOZ,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     7 1    12 1     0 0     0 0     0 0   -8.785920   -4.194540   14.897300     1XA   0 -0.41400 -0.41400 UNCH N1      1
  49     1 1     3 2     4 2     5 1     0 0     0 0   -7.696020   -4.571920   13.701300     1XA   0  1.33280  1.33280 UNCH S1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -6.817160   -3.435510   13.495900     1XA   0 -0.65000 -0.65000 UNCH O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -7.126950   -5.874580   13.980100     1XA   0 -0.65000 -0.65000 UNCH O2      4
   3     2 1     6 1    17 1    18 1     0 0     0 0   -8.627170   -4.695260   12.170300     1XA   0  0.10520  0.10520 UNCH C1      5
   3     5 1    19 1    20 1    21 1     0 0     0 0   -9.598060   -3.553310   11.957800     1XA   0  0.00000  0.00000 UNCH C2      6
  49     1 1     8 2     9 2    10 1     0 0     0 0   -8.198940   -3.299870   16.180201     1XA   0  1.33280  1.33280 UNCH S2      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -9.165940   -3.270860   17.260000     1XA   0 -0.65000 -0.65000 UNCH O3      8
  15     7 2     0 0     0 0     0 0     0 0     0 0   -6.855450   -3.742180   16.491699     1XA   0 -0.65000 -0.65000 UNCH O4      9
   3     7 1    11 1    22 1    23 1     0 0     0 0   -8.116460   -1.619810   15.559100     1XA   0  0.10520  0.10520 UNCH C3     10
   3    10 1    24 1    25 1    26 1     0 0     0 0   -9.458980   -1.102440   15.084400     1XA   0  0.00000  0.00000 UNCH C4     11
  49     1 1    13 2    14 2    15 1     0 0     0 0   -9.984330   -5.298070   15.240400     1XA   0  1.33280  1.33280 UNCH S3     12
  15    12 2     0 0     0 0     0 0     0 0     0 0  -11.128600   -4.578700   15.763600     1XA   0 -0.65000 -0.65000 UNCH O5     13
  15    12 2     0 0     0 0     0 0     0 0     0 0  -10.205500   -6.138830   14.080100     1XA   0 -0.65000 -0.65000 UNCH O6     14
   3    12 1    16 1    27 1    28 1     0 0     0 0   -9.291390   -6.345590   16.531900     1XA   0  0.10520  0.10520 UNCH C7     15
   3    15 1    29 1    30 1    31 1     0 0     0 0  -10.239000   -7.480710   16.875401     1XA   0  0.00000  0.00000 UNCH C8     16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -9.119770   -5.665650   12.109500     1XA   0  0.00000  0.00000 UNCH H11    17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.875680   -4.682820   11.371800     1XA   0  0.00000  0.00000 UNCH H12    18
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.065200   -3.634650   10.971400     1XA   0  0.00000  0.00000 UNCH H21    19
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.396200   -3.558110   12.704900     1XA   0  0.00000  0.00000 UNCH H22    20
  41     6 1     0 0     0 0     0 0     0 0     0 0   -9.088790   -2.586140   12.012000     1XA   0  0.00000  0.00000 UNCH H23    21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.363290   -1.548980   14.775700     1XA   0  0.00000  0.00000 UNCH H31    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.764640   -1.009170   16.398300     1XA   0  0.00000  0.00000 UNCH H32    23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.846160   -1.694860   14.252500     1XA   0  0.00000  0.00000 UNCH H41    24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -9.366810   -0.065365   14.747500     1XA   0  0.00000  0.00000 UNCH H42    25
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.201700   -1.131910   15.887800     1XA   0  0.00000  0.00000 UNCH H43    26
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.110390   -5.745370   17.423901     1XA   0  0.00000  0.00000 UNCH H71    27
  41    15 1     0 0     0 0     0 0     0 0     0 0   -8.344760   -6.749310   16.165300     1XA   0  0.00000  0.00000 UNCH H72    28
  41    16 1     0 0     0 0     0 0     0 0     0 0  -11.202800   -7.096430   17.224300     1XA   0  0.00000  0.00000 UNCH H81    29
  41    16 1     0 0     0 0     0 0     0 0     0 0   -9.812640   -8.105050   17.666500     1XA   0  0.00000  0.00000 UNCH H82    30
  41    16 1     0 0     0 0     0 0     0 0     0 0  -10.427300   -8.116640   16.004700     1XA   0  0.00000  0.00000 UNCH H83    31
   22    [DODNUF,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     7 1    12 1     0 0     0 0     0 0   -8.325270   -3.739670   15.108000     1XA   0 -0.69600 -0.69600 UNCH N1      1
  49     1 1     3 2     4 2     5 1     0 0     0 0   -7.108100   -3.333260   14.098700     1XA   0  1.33280  1.33280 UNCH S1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0   -7.624490   -2.427060   13.097400     1XA   0 -0.65000 -0.65000 UNCH O11     3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -6.020710   -2.915990   14.960700     1XA   0 -0.65000 -0.65000 UNCH O12     4
   3     2 1     6 1    13 1    14 1     0 0     0 0   -6.616280   -4.862630   13.304000     1XA   0  0.10520  0.10520 UNCH C11     5
   3     5 1    15 1    16 1    17 1     0 0     0 0   -6.347100   -5.983000   14.287400     1XA   0  0.00000  0.00000 UNCH C12     6
  49     1 1     8 2     9 2    10 1     0 0     0 0   -9.829790   -4.175070   14.638800     1XA   0  1.33280  1.33280 UNCH S2      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -9.728470   -5.016730   13.468400     1XA   0 -0.65000 -0.65000 UNCH O21     8
  15     7 2     0 0     0 0     0 0     0 0     0 0  -10.467600   -4.667440   15.842700     1XA   0 -0.65000 -0.65000 UNCH O22     9
   3     7 1    11 1    18 1    19 1     0 0     0 0  -10.605900   -2.621000   14.196800     1XA   0  0.10520  0.10520 UNCH C21    10
   3    10 1    20 1    21 1    22 1     0 0     0 0  -12.083000   -2.809720   13.907700     1XA   0  0.00000  0.00000 UNCH C22    11
  43     1 1     0 0     0 0     0 0     0 0     0 0   -8.112100   -3.802850   16.095600     1XA   0  0.42000  0.42000 UNCH H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0   -5.705190   -4.631490   12.741700     1XA   0  0.00000  0.00000 UNCH H111   13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.386860   -5.141430   12.582200     1XA   0  0.00000  0.00000 UNCH H112   14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.583090   -5.695190   15.016400     1XA   0  0.00000  0.00000 UNCH H121   15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -5.993740   -6.873280   13.758000     1XA   0  0.00000  0.00000 UNCH H122   16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.250660   -6.257680   14.839700     1XA   0  0.00000  0.00000 UNCH H123   17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.106300   -2.225960   13.310600     1XA   0  0.00000  0.00000 UNCH H211   18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -10.469200   -1.933170   15.036300     1XA   0  0.00000  0.00000 UNCH H212   19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.541100   -1.855610   13.630000     1XA   0  0.00000  0.00000 UNCH H221   20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.610800   -3.198900   14.784200     1XA   0  0.00000  0.00000 UNCH H222   21
  41    11 1     0 0     0 0     0 0     0 0     0 0  -12.235500   -3.515650   13.085000     1XA   0  0.00000  0.00000 UNCH H223   22
   21    [DOJPAT,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     4 1    11 1     0 0     0 0  -10.905600   -4.476380   14.392900     1XA   0  1.08960  1.08960 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0  -12.020100   -5.119680   15.055100     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0  -11.086600   -3.616020   13.241500     1XA   0 -0.65000 -0.65000 UNCH O2      3
   3     1 1     5 1    12 1    13 1     0 0     0 0   -9.680910   -5.699610   13.993300     1XA   0  0.10520  0.10520 UNCH C1      4
   3     4 1     6 1    10 1    14 1     0 0     0 0   -8.334820   -5.034100   14.241100     1XA   0  0.00000  0.00000 UNCH C2      5
   3     5 1     7 1     9 1    15 1     0 0     0 0   -7.835310   -4.096930   13.118900     1XA   0  0.13800  0.13800 UNCH C3      6
   2     6 1     8 2    16 1     0 0     0 0     0 0   -6.348820   -3.822220   13.150900     1XA   0 -0.28800 -0.28800 UNCH C4      7
   2     7 2     9 1    17 1     0 0     0 0     0 0   -6.478470   -2.757790   13.966700     1XA   0 -0.28800 -0.28800 UNCH C5      8
   3     6 1     8 1    10 1    18 1     0 0     0 0   -7.982930   -2.884980   14.047800     1XA   0  0.13800  0.13800 UNCH C6      9
   3     5 1     9 1    11 1    19 1     0 0     0 0   -8.484910   -3.801900   15.185500     1XA   0  0.00000  0.00000 UNCH C7     10
   3     1 1    10 1    20 1    21 1     0 0     0 0   -9.936140   -3.604220   15.599200     1XA   0  0.10520  0.10520 UNCH C8     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.814440   -6.037330   12.963300     1XA   0  0.00000  0.00000 UNCH H11    12
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.826990   -6.539510   14.679200     1XA   0  0.00000  0.00000 UNCH H12    13
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.583510   -5.764740   14.566900     1XA   0  0.00000  0.00000 UNCH H2     14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.366540   -4.063310   12.165900     1XA   0  0.00000  0.00000 UNCH H3     15
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.500590   -4.307630   12.676400     1XA   0  0.15000  0.15000 UNCH H4     16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -5.775040   -2.054360   14.403400     1XA   0  0.15000  0.15000 UNCH H5     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.610260   -2.062390   13.699500     1XA   0  0.00000  0.00000 UNCH H6     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -7.820640   -3.817930   16.059000     1XA   0  0.00000  0.00000 UNCH H7     19
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.127300   -4.074190   16.568701     1XA   0  0.00000  0.00000 UNCH H81    20
  41    11 1     0 0     0 0     0 0     0 0     0 0  -10.238600   -2.555370   15.632000     1XA   0  0.00000  0.00000 UNCH H82    21
   28    [DONFOB,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     6 2     7 2     8 1     0 0     0 0   -6.082440   -2.290890   13.872100     1XA   0  1.56800  1.56800 CHGB S1      1
  49     4 1     9 2    10 2    11 1     0 0     0 0  -11.520000   -6.273070   13.414600     1XA   0  1.56800  1.56800 CHGB S2      2
  49     1 1    16 1     0 0     0 0     0 0     0 0   -6.239670   -3.037500   15.820500     1XA   0 -0.34800 -0.34800 CHGB S3      3
  49     2 1    15 1     0 0     0 0     0 0     0 0  -10.998100   -5.350920   15.239400     1XA   0 -0.34800 -0.34800 CHGB S4      4
  32    12 1    13 1    14 1    28 1     0 0     0 0   -7.111110   -5.529920   14.028900     1XA   0 -0.95900 -0.95900 CHGB N1      5
  15     1 2     0 0     0 0     0 0     0 0     0 0   -5.752720   -3.536220   13.178000     1XA   0 -0.81667 -0.81667 CHGB O1      6
  15     1 2     0 0     0 0     0 0     0 0     0 0   -7.425970   -1.796390   13.630600     1XA   0 -0.81667 -0.81667 CHGB O2      7
  18     1 1     0 0     0 0     0 0     0 0     0 0   -5.015030   -1.313560   13.974700     1XA   0 -0.81667 -0.81667 CHGB O3      8
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.467700   -5.780960   12.532500     1XA   0 -0.81667 -0.81667 CHGB O4      9
  15     2 2     0 0     0 0     0 0     0 0     0 0  -11.403600   -7.685660   13.755900     1XA   0 -0.81667 -0.81667 CHGB O5     10
  18     2 1     0 0     0 0     0 0     0 0     0 0  -12.861700   -5.775540   13.163800     1XA   0 -0.81667 -0.81667 CHGB O6     11
   3     5 1    17 1    18 1    19 1     0 0     0 0   -7.476050   -6.090410   12.675300     1XA   0  0.50300  0.50300 CHGB C1     12
   3     5 1    20 1    21 1    22 1     0 0     0 0   -6.327230   -6.477780   14.855900     1XA   0  0.50300  0.50300 CHGB C2     13
   3     5 1    15 1    16 1    23 1     0 0     0 0   -8.301120   -4.819020   14.690500     1XA   0  0.50300  0.50300 CHGB C3     14
   3     4 1    14 1    24 1    25 1     0 0     0 0   -9.265600   -5.871110   15.297200     1XA   0  0.23000  0.23000 CHGB C4     15
   3     3 1    14 1    26 1    27 1     0 0     0 0   -7.892920   -3.796110   15.798600     1XA   0  0.23000  0.23000 CHGB C5     16
  41    12 1     0 0     0 0     0 0     0 0     0 0   -6.549170   -6.412590   12.191400     1XA   0  0.00000  0.00000 CHGB H1     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.140780   -6.945440   12.809600     1XA   0  0.00000  0.00000 CHGB H2     18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -7.933380   -5.297090   12.079500     1XA   0  0.00000  0.00000 CHGB H3     19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.905010   -7.395110   14.994500     1XA   0  0.00000  0.00000 CHGB H4     20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.393860   -6.696570   14.329700     1XA   0  0.00000  0.00000 CHGB H5     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -6.106170   -6.020940   15.821900     1XA   0  0.00000  0.00000 CHGB H6     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   -8.775430   -4.255610   13.878800     1XA   0  0.00000  0.00000 CHGB H7     23
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.015360   -6.074440   16.344200     1XA   0  0.00000  0.00000 CHGB H8     24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -9.179480   -6.837590   14.794800     1XA   0  0.00000  0.00000 CHGB H9     25
  41    16 1     0 0     0 0     0 0     0 0     0 0   -8.633090   -2.987160   15.811200     1XA   0  0.00000  0.00000 CHGB H10    26
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.972610   -4.271310   16.782600     1XA   0  0.00000  0.00000 CHGB H11    27
  44     5 1     0 0     0 0     0 0     0 0     0 0   -6.456910   -4.761180   13.742800     1XA   0  0.45000  0.45000 CHGB H12    28
   15    [DOSNOO,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     6 1     9 1     0 0     0 0     0 0   -8.537980   -3.572220   14.692600     1XA   0 -0.68130 -0.68130 DOPD N1      1
  49     1 1     3 1    14 2    15 2     0 0     0 0   -9.486310   -4.036070   15.991000     1XA   0  1.33900  1.33900 DOPD S2      2
   3     2 1     4 1     5 1     6 1     0 0     0 0   -8.231190   -5.293700   15.985400     1XA   0  0.09900  0.09900 DOPD C3      3
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.608590   -6.301170   16.173300     1XA   0  0.00000  0.00000 DOPD H31     4
  41     3 1     0 0     0 0     0 0     0 0     0 0   -7.404330   -5.063690   16.663601     1XA   0  0.00000  0.00000 DOPD H32     5
   3     1 1     3 1     7 1     8 1     0 0     0 0   -7.983930   -4.938910   14.507100     1XA   0  0.30700  0.30700 DOPD C4      6
  41     6 1     0 0     0 0     0 0     0 0     0 0   -8.562290   -5.544110   13.798500     1XA   0  0.00000  0.00000 DOPD H41     7
  41     6 1     0 0     0 0     0 0     0 0     0 0   -6.932450   -4.945520   14.206600     1XA   0  0.00000  0.00000 DOPD H42     8
   2     1 1    10 2    11 1     0 0     0 0     0 0   -9.019600   -2.848880   13.606700     1XA   0  0.86630  0.86630 DOPD C5      9
  15     9 2     0 0     0 0     0 0     0 0     0 0  -10.082400   -2.250120   13.586700     1XA   0 -0.57000 -0.57000 DOPD O6     10
  25     9 1    12 1    13 1     0 0     0 0     0 0   -8.163720   -2.786050   12.554500     1XA   0 -0.80000 -0.80000 DOPD N7     11
  43    11 1     0 0     0 0     0 0     0 0     0 0   -7.183400   -2.933880   12.734100     1XA   0  0.37000  0.37000 DOPD H71    12
  43    11 1     0 0     0 0     0 0     0 0     0 0   -8.411380   -2.095760   11.857900     1XA   0  0.37000  0.37000 DOPD H72    13
  15     2 2     0 0     0 0     0 0     0 0     0 0  -10.748400   -4.594150   15.569000     1XA   0 -0.65000 -0.65000 DOPD O8     14
  15     2 2     0 0     0 0     0 0     0 0     0 0   -9.309780   -3.134010   17.103100     1XA   0 -0.65000 -0.65000 DOPD O9     15
   18    [DOTNIJ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     0 0     0 0     0 0     0 0     0 0   -9.440380   -6.964570   12.422600     1XA   0 -0.38000 -0.38000 UNCH S1      1
  25     3 1     4 1    12 1     0 0     0 0     0 0   -8.886540   -4.235660   12.631100     1XA   0 -0.23700 -0.23700 UNCH N1      2
   2     1 2     2 1     8 1     0 0     0 0     0 0   -9.018530   -5.427610   11.906600     1XA   0  0.38000  0.38000 UNCH C1      3
   2     2 1     5 2    13 1     0 0     0 0     0 0   -8.885410   -4.234860   14.065800     1XA   0  0.11700  0.11700 UNCH C2      4
   2     4 2     6 1     9 1     0 0     0 0     0 0   -7.993000   -5.047160   14.780500     1XA   0 -0.15000 -0.15000 UNCH C3      5
   2     5 1     7 2    10 1     0 0     0 0     0 0   -7.992400   -5.045420   16.177799     1XA   0 -0.15000 -0.15000 UNCH C4      6
   2     6 2    11 1    14 1     0 0     0 0     0 0   -8.883200   -4.233270   16.875500     1XA   0 -0.15000 -0.15000 UNCH C5      7
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.841330   -5.270450   10.828200     1XA   0  0.06000  0.06000 UNCH H1      8
  41     5 1     0 0     0 0     0 0     0 0     0 0   -7.271040   -5.673340   14.262400     1XA   0  0.15000  0.15000 UNCH H3      9
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.293390   -5.676920   16.720400     1XA   0  0.15000  0.15000 UNCH H4     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -8.882350   -4.232660   17.962601     1XA   0  0.15000  0.15000 UNCH H5     11
   2     2 1    15 2    16 1     0 0     0 0     0 0   -8.755680   -3.044540   11.905000     1XA   0  0.38000  0.38000 UNCH C1C    12
   2     4 1    14 2    17 1     0 0     0 0     0 0   -9.776700   -3.421750   14.781000     1XA   0 -0.15000 -0.15000 UNCH C3C    13
   2     7 1    13 2    18 1     0 0     0 0     0 0   -9.775110   -3.421910   16.178301     1XA   0 -0.15000 -0.15000 UNCH C4C    14
  49    12 2     0 0     0 0     0 0     0 0     0 0   -8.333020   -1.507000   12.418700     1XA   0 -0.38000 -0.38000 UNCH S1C    15
  41    12 1     0 0     0 0     0 0     0 0     0 0   -8.934580   -3.202910   10.827100     1XA   0  0.06000  0.06000 UNCH H1C    16
  41    13 1     0 0     0 0     0 0     0 0     0 0  -10.499500   -2.796150   14.263300     1XA   0  0.15000  0.15000 UNCH H3C    17
  41    14 1     0 0     0 0     0 0     0 0     0 0  -10.473300   -2.789800   16.721300     1XA   0  0.15000  0.15000 UNCH H4C    18
   15    [DOTVEN,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     8 2     7 2     6 1     2 1     0 0     0 0   -9.576010   -5.811680   14.371500     1XA   0  1.62600  1.62600 DOTV S1      1
 201     1 1    13 1     3 1     0 0     0 0     0 0   -8.202320   -5.438560   13.540800     1XA   0 -0.79430 -0.79430 DOTV N2      2
   2     2 1     9 2     4 1     0 0     0 0     0 0   -7.973470   -4.147530   13.084000     1XA   0  0.74530  0.74530 DOTV C3      3
   3     3 1    15 1    12 1     5 1     0 0     0 0   -8.980890   -3.107710   13.482600     1XA   0  0.12200  0.12200 DOTV C4      4
   2     4 1    10 1     6 2     0 0     0 0     0 0   -9.593570   -3.351210   14.845300     1XA   0  0.43900  0.43900 DOTV C5      5
  25     1 1     5 2     0 0     0 0     0 0     0 0   -9.884470   -4.528310   15.301500     1XA   0 -0.63800 -0.63800 DOTV N6      6
  15     1 2     0 0     0 0     0 0     0 0     0 0  -10.618100   -5.924810   13.375800     1XA   0 -0.65000 -0.65000 DOTV O11     7
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.230120   -6.937780   15.207800     1XA   0 -0.65000 -0.65000 DOTV O12     8
  15     3 2     0 0     0 0     0 0     0 0     0 0   -7.021590   -3.908290   12.354300     1XA   0 -0.57000 -0.57000 DOTV O7      9
  25     5 1    14 1    11 1     0 0     0 0     0 0   -9.884490   -2.259330   15.622400     1XA   0 -0.85000 -0.85000 DOTV N8     10
  43    10 1     0 0     0 0     0 0     0 0     0 0  -10.110800   -2.469940   16.590900     1XA   0  0.40000  0.40000 DOTV H1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0   -8.490710   -2.128370   13.472200     1XA   0  0.00000  0.00000 DOTV H3     12
  45     2 1     0 0     0 0     0 0     0 0     0 0   -7.632910   -6.212800   13.220000     1XA   0  0.42000  0.42000 DOTV H4     13
  43    10 1     0 0     0 0     0 0     0 0     0 0   -9.372190   -1.394320   15.490300     1XA   0  0.40000  0.40000 DOTV H5     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -9.784910   -3.097690   12.738900     1XA   0  0.00000  0.00000 DOTV H2     15
   29    [DOTWOY,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.454370    1.558310    9.180390     1XA   0 -0.22730 -0.22730 UNCH CL1     1
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.626230    2.757120   11.846700     1XA   0 -0.22730 -0.22730 UNCH CL2     2
   3     4 1     5 1     6 1     7 1     0 0     0 0    0.446109    4.203300    9.671700     1XA   0  0.03200  0.03200 UNCH C1      3
   3     1 1     2 1     3 1     5 1     0 0     0 0    1.330590    3.045920   10.127500     1XA   0  0.45460  0.45460 UNCH C2      4
   3     3 1     4 1    19 1    20 1     0 0     0 0    1.970000    4.264300    9.535460     1XA   0 -0.20000 -0.20000 UNCH C3      5
   2     3 1    15 2    16 1     0 0     0 0     0 0   -0.169266    5.051230   10.730300     1XA   0  0.72000  0.72000 UNCH C4      6
   2     3 1     8 2    12 1     0 0     0 0     0 0   -0.365289    4.115570    8.376250     1XA   0 -0.03200 -0.03200 UNCH C1_     7
   2     7 2     9 1    21 1     0 0     0 0     0 0   -1.406040    3.182110    8.223640     1XA   0 -0.15000 -0.15000 UNCH C2_     8
   2     8 1    10 2    22 1     0 0     0 0     0 0   -2.164380    3.105910    7.047910     1XA   0 -0.15000 -0.15000 UNCH C3_     9
   2     9 2    11 1    17 1     0 0     0 0     0 0   -1.906870    3.975980    5.992580     1XA   0  0.08250  0.08250 UNCH C4_    10
   2    10 1    12 2    23 1     0 0     0 0     0 0   -0.892595    4.922410    6.129950     1XA   0 -0.15000 -0.15000 UNCH C5_    11
   2     7 1    11 2    24 1     0 0     0 0     0 0   -0.136935    4.994610    7.304500     1XA   0 -0.15000 -0.15000 UNCH C6_    12
   3    14 1    17 1    25 1    26 1     0 0     0 0   -3.596470    3.046680    4.593010     1XA   0  0.28000  0.28000 UNCH C7_    13
   3    13 1    27 1    28 1    29 1     0 0     0 0   -4.168870    3.258310    3.202880     1XA   0  0.00000  0.00000 UNCH C8_    14
  15     6 2     0 0     0 0     0 0     0 0     0 0    0.207820    6.176850   11.013200     1XA   0 -0.57000 -0.57000 UNCH O1     15
  16     6 1    18 1     0 0     0 0     0 0     0 0   -1.212250    4.469700   11.356900     1XA   0 -0.65000 -0.65000 UNCH O2     16
  16    10 1    13 1     0 0     0 0     0 0     0 0   -2.565960    4.012000    4.795980     1XA   0 -0.36250 -0.36250 UNCH O4_    17
  42    16 1     0 0     0 0     0 0     0 0     0 0   -1.508390    5.142940   12.004800     1XA   0  0.50000  0.50000 UNCH H2     18
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.416200    4.178030    8.551520     1XA   0  0.10000  0.10000 UNCH H31    19
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.513890    4.937080   10.189900     1XA   0  0.10000  0.10000 UNCH H32    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.637320    2.495720    9.037560     1XA   0  0.15000  0.15000 UNCH H2_    21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.947800    2.357310    6.996080     1XA   0  0.15000  0.15000 UNCH H3_    22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.688898    5.614250    5.315930     1XA   0  0.15000  0.15000 UNCH H5_    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.637409    5.755980    7.379310     1XA   0  0.15000  0.15000 UNCH H6_    24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -3.187010    2.032110    4.660580     1XA   0  0.00000  0.00000 UNCH H71    25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -4.394250    3.181410    5.332490     1XA   0  0.00000  0.00000 UNCH H72    26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.967220    2.540000    2.996410     1XA   0  0.00000  0.00000 UNCH H81    27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -3.387860    3.147170    2.443360     1XA   0  0.00000  0.00000 UNCH H82    28
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.570210    4.272120    3.101410     1XA   0  0.00000  0.00000 UNCH H83    29
   17    [DOWDEY,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     6 1     0 0     0 0     0 0     0 0  -10.251300   -3.954520   12.468100     1XA   0 -0.30000 -0.30000 UNCH O1      1
   2     1 1     3 2     7 1     0 0     0 0     0 0   -9.533700   -2.946260   12.985100     1XA   0  0.65000  0.65000 UNCH C1      2
  25     2 2     4 1     0 0     0 0     0 0     0 0   -8.953730   -2.948070   14.133100     1XA   0 -0.62100 -0.62100 UNCH N1      3
   2     3 1     5 2     8 1     0 0     0 0     0 0   -9.047380   -4.078220   14.903200     1XA   0  0.27200  0.27200 UNCH C2      4
   2     4 2     6 1    10 1     0 0     0 0     0 0   -9.730120   -5.161970   14.497000     1XA   0  0.07940  0.07940 UNCH C3      5
   2     1 1     5 1    12 2     0 0     0 0     0 0  -10.379000   -5.090010   13.187600     1XA   0  0.70560  0.70560 UNCH C4      6
  25     2 1    13 1    14 1     0 0     0 0     0 0   -9.493690   -1.881490   12.150900     1XA   0 -0.85000 -0.85000 UNCH N2      7
  49     4 1     9 1     0 0     0 0     0 0     0 0   -8.251510   -4.105310   16.484301     1XA   0 -0.33100 -0.33100 UNCH S1      8
   3     8 1    15 1    16 1    17 1     0 0     0 0   -7.305180   -2.566480   16.443300     1XA   0  0.23000  0.23000 UNCH C5      9
   1     5 1    11 3     0 0     0 0     0 0     0 0   -9.871710   -6.364000   15.239800     1XA   0  0.49210  0.49210 UNCH C6     10
  24    10 3     0 0     0 0     0 0     0 0     0 0   -9.983560   -7.343620   15.853300     1XA   0 -0.55710 -0.55710 UNCH N3     11
  15     6 2     0 0     0 0     0 0     0 0     0 0  -11.032300   -6.029640   12.743900     1XA   0 -0.57000 -0.57000 UNCH O2     12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -9.242880   -1.007490   12.597700     1XA   0  0.40000  0.40000 UNCH H1     13
  43     7 1     0 0     0 0     0 0     0 0     0 0  -10.251500   -1.814320   11.482400     1XA   0  0.40000  0.40000 UNCH H2     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.730040   -2.477680   17.369101     1XA   0  0.00000  0.00000 UNCH H3     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -6.604600   -2.563340   15.603600     1XA   0  0.00000  0.00000 UNCH H4     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -7.970980   -1.702010   16.371000     1XA   0  0.00000  0.00000 UNCH H5     17
   17    [DOXXAP,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     8 1     7 2     2 1     0 0     0 0     0 0   -8.362980   -1.679950   13.814300     1XA   0  0.90600  0.90600 DOXX C1      1
   3     1 1    11 1     4 1     3 1     0 0     0 0   -8.382060   -3.167180   14.229500     1XA   0  0.39700  0.39700 DOXX C2      2
   3     2 1    13 1    12 1     5 1     0 0     0 0   -9.287800   -3.821530   13.197200     1XA   0  0.09900  0.09900 DOXX C3      3
  32     2 1    16 1    15 1    14 1     0 0     0 0   -8.966720   -3.297450   15.627700     1XA   0 -0.85300 -0.85300 DOXX N1      4
  31     3 1     9 1     6 2     0 0     0 0     0 0   -9.293700   -5.260370   13.493600     1XA   0  0.74100  0.74100 DOXX N2      5
  25     5 2    10 1     0 0     0 0     0 0     0 0   -8.851180   -6.019100   12.569300     1XA   0 -0.27000 -0.27000 DOXX N3      6
  15     1 2     0 0     0 0     0 0     0 0     0 0   -9.039680   -0.988613   14.639900     1XA   0 -0.90000 -0.90000 DOXX O1      7
  18     1 1     0 0     0 0     0 0     0 0     0 0   -7.717340   -1.389090   12.785500     1XA   0 -0.90000 -0.90000 DOXX O2      8
  18     5 1     0 0     0 0     0 0     0 0     0 0   -9.720700   -5.617930   14.650900     1XA   0 -0.63300 -0.63300 DOXX O3      9
  16     6 1    17 1     0 0     0 0     0 0     0 0   -8.894030   -7.355030   13.004600     1XA   0 -0.33700 -0.33700 DOXX O4     10
  41     2 1     0 0     0 0     0 0     0 0     0 0   -7.378900   -3.603110   14.263600     1XA   0  0.00000  0.00000 DOXX H1     11
  41     3 1     0 0     0 0     0 0     0 0     0 0   -8.930590   -3.670120   12.172100     1XA   0  0.00000  0.00000 DOXX H2     12
  41     3 1     0 0     0 0     0 0     0 0     0 0  -10.324400   -3.470090   13.259000     1XA   0  0.00000  0.00000 DOXX H3     13
  44     4 1     0 0     0 0     0 0     0 0     0 0   -9.566810   -2.446230   15.707700     1XA   0  0.45000  0.45000 DOXX H4     14
  44     4 1     0 0     0 0     0 0     0 0     0 0   -9.505940   -4.168800   15.756800     1XA   0  0.45000  0.45000 DOXX H5     15
  44     4 1     0 0     0 0     0 0     0 0     0 0   -8.247600   -3.178970   16.343399     1XA   0  0.45000  0.45000 DOXX H6     16
  42    10 1     0 0     0 0     0 0     0 0     0 0   -8.583650   -7.844070   12.221200     1XA   0  0.40000  0.40000 DOXX H7     17
   17    [DOXZOF,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    11 1     2 1     0 0     0 0     0 0     0 0  -11.308000   -2.570460   12.847700     1XA   0 -0.33700 -0.33700 DOXZ O1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0  -11.614100   -3.682150   13.640300     1XA   0 -0.51300 -0.51300 DOXZ N1      2
   2     2 2    10 1     4 1     0 0     0 0     0 0  -10.546800   -4.152120   14.179200     1XA   0  0.31080  0.31080 DOXZ C1      3
   3     3 1    13 1    12 1     5 1     0 0     0 0  -10.312500   -5.342920   15.123900     1XA   0  0.16100  0.16100 DOXZ C2      4
   2     4 1    10 1     6 2     0 0     0 0     0 0   -8.871360   -4.897660   15.030900     1XA   0 -0.10800 -0.10800 DOXZ C21     5
   2     5 2    14 1     7 1     0 0     0 0     0 0   -7.581260   -5.137290   15.432600     1XA   0 -0.15000 -0.15000 DOXZ C3      6
   2     6 1    15 1     8 2     0 0     0 0     0 0   -6.591180   -4.272410   14.944000     1XA   0 -0.15000 -0.15000 DOXZ C4      7
   2     7 2    16 1     9 1     0 0     0 0     0 0   -6.913320   -3.202010   14.075700     1XA   0 -0.15000 -0.15000 DOXZ C5      8
   2     8 1    17 1    10 2     0 0     0 0     0 0   -8.232290   -2.975140   13.678800     1XA   0 -0.15000 -0.15000 DOXZ C6      9
   2     3 1     5 1     9 2     0 0     0 0     0 0   -9.156190   -3.848160   14.184900     1XA   0  0.08620  0.08620 DOXZ C61    10
  42     1 1     0 0     0 0     0 0     0 0     0 0  -12.184100   -2.314510   12.504100     1XA   0  0.40000  0.40000 DOXZ H1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.798800   -5.240780   16.098200     1XA   0  0.00000  0.00000 DOXZ H2     12
  41     4 1     0 0     0 0     0 0     0 0     0 0  -10.558300   -6.314240   14.685500     1XA   0  0.00000  0.00000 DOXZ H2_    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -7.334340   -5.957000   16.097500     1XA   0  0.15000  0.15000 DOXZ H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -5.553910   -4.425110   15.236600     1XA   0  0.15000  0.15000 DOXZ H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -6.121130   -2.549510   13.714800     1XA   0  0.15000  0.15000 DOXZ H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -8.510480   -2.165900   13.016500     1XA   0  0.15000  0.15000 DOXZ H6     17
   20    [DOZFON,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  56    10 1     0 0     0 0     0 0     0 0     0 0    1.777170   -3.115920    3.363710     1XA   0 -0.34000 -0.34000 DOZF F1      1
  56    10 1     0 0     0 0     0 0     0 0     0 0    1.891090   -3.977520    1.335480     1XA   0 -0.34000 -0.34000 DOZF F2      2
  15     9 2     0 0     0 0     0 0     0 0     0 0    0.403767   -1.662960    0.445412     1XA   0 -0.57000 -0.57000 DOZF O1      3
  18     8 1     0 0     0 0     0 0     0 0     0 0    4.072710   -2.673700    1.165780     1XA   0 -0.52000 -0.52000 DOZF O2      4
  15     8 2     0 0     0 0     0 0     0 0     0 0    3.348050   -1.066960    2.486310     1XA   0 -0.52000 -0.52000 DOZF O3      5
  25    20 1     9 1     7 1     0 0     0 0     0 0    0.430806   -0.901515    2.592120     1XA   0 -0.18300 -0.18300 DOZF N1      6
  32     6 1    13 1    12 1    11 1     0 0     0 0   -0.339897    0.222721    2.108810     1XA   0 -0.70300 -0.70300 DOZF N2      7
  31     4 1     5 2    10 1     0 0     0 0     0 0    3.211570   -2.149310    1.881480     1XA   0  0.79980  0.79980 DOZF N3      8
   2     3 2     6 1    10 1     0 0     0 0     0 0    0.850508   -1.791220    1.587570     1XA   0  0.56900  0.56900 DOZF C1      9
   3     1 1     2 1     8 1     9 1     0 0     0 0    1.869290   -2.820200    2.036840     1XA   0  0.98120  0.98120 DOZF C2     10
   3     7 1    16 1    15 1    14 1     0 0     0 0   -1.603530    0.282354    2.907790     1XA   0  0.50300  0.50300 DOZF C3     11
   3     7 1    19 1    18 1    17 1     0 0     0 0    0.518032    1.450850    2.174010     1XA   0  0.50300  0.50300 DOZF C4     12
  44     7 1     0 0     0 0     0 0     0 0     0 0   -0.579332    0.031709    1.109570     1XA   0  0.45000  0.45000 DOZF H2     13
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.201050    1.112200    2.521730     1XA   0  0.00000  0.00000 DOZF H31    14
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.141380   -0.659985    2.770460     1XA   0  0.00000  0.00000 DOZF H32    15
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.351620    0.444376    3.959830     1XA   0  0.00000  0.00000 DOZF H33    16
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.797861    1.633570    3.215420     1XA   0  0.00000  0.00000 DOZF H41    17
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.400640    1.286500    1.549710     1XA   0  0.00000  0.00000 DOZF H42    18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.068216    2.284620    1.779390     1XA   0  0.00000  0.00000 DOZF H43    19
  43     6 1     0 0     0 0     0 0     0 0     0 0    0.980173   -0.782731    3.451690     1XA   0  0.37000  0.37000 DOZF H1     20
   15    [DOZNIP,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  18     5 1     0 0     0 0     0 0     0 0     0 0   -9.253740   -3.730890   18.286301     1XA   0 -0.52000 -0.52000 DOZN O1      1
  15     5 2     0 0     0 0     0 0     0 0     0 0  -10.623800   -5.347520   17.669001     1XA   0 -0.52000 -0.52000 DOZN O2      2
  18    11 1     0 0     0 0     0 0     0 0     0 0   -7.020680   -3.790810   11.088100     1XA   0 -0.52000 -0.52000 DOZN O3      3
  15    11 2     0 0     0 0     0 0     0 0     0 0   -8.182210   -5.634580   11.434800     1XA   0 -0.52000 -0.52000 DOZN O4      4
  31     1 1     2 2     6 1     0 0     0 0     0 0   -9.638090   -4.615720   17.514000     1XA   0  1.04400  1.04400 DOZN N1      5
  25     5 1    15 1    12 1     0 0     0 0     0 0   -8.804130   -5.009600   16.545200     1XA   0 -0.50000 -0.50000 DOZN N2      6
  25    12 2     8 1     0 0     0 0     0 0     0 0   -9.196050   -2.858690   15.379400     1XA   0 -0.65000 -0.65000 DOZN N3      7
  25     7 1    13 2     0 0     0 0     0 0     0 0   -9.274500   -2.545860   14.054900     1XA   0 -0.65000 -0.65000 DOZN N4      8
 201    13 1    12 1     0 0     0 0     0 0     0 0   -8.810530   -4.677550   14.222600     1XA   0 -0.96667 -0.96667 DOZN N5      9
  25    14 1    13 1    11 1     0 0     0 0     0 0   -8.984390   -3.651940   11.988700     1XA   0 -0.50000 -0.50000 DOZN N6     10
  31     3 1     4 2    10 1     0 0     0 0     0 0   -7.982440   -4.419670   11.546200     1XA   0  1.04400  1.04400 DOZN N7     11
   2     6 1     7 2     9 1     0 0     0 0     0 0   -8.944890   -4.178580   15.459800     1XA   0  0.72933  0.72933 DOZN C1     12
   2     8 2     9 1    10 1     0 0     0 0     0 0   -8.996670   -3.668740   13.363700     1XA   0  0.72933  0.72933 DOZN C2     13
  43    10 1     0 0     0 0     0 0     0 0     0 0   -8.939100   -2.689770   11.698400     1XA   0  0.40000  0.40000 DOZN H1     14
  43     6 1     0 0     0 0     0 0     0 0     0 0   -8.928580   -5.954270   16.226200     1XA   0  0.40000  0.40000 DOZN H2     15
   22    [DUBNET,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    11 2     0 0     0 0     0 0     0 0     0 0   -8.065470   -5.060690   12.131800     1XA   0 -0.57000 -0.57000 UNCH O1      1
  15    12 2     0 0     0 0     0 0     0 0     0 0   -7.845250   -2.033600   15.460100     1XA   0 -0.57000 -0.57000 UNCH O2      2
  25     5 1     6 1    11 1     0 0     0 0     0 0   -9.749380   -4.024790   13.376900     1XA   0 -0.36010 -0.36010 UNCH N1      3
  25    11 1    12 1    13 1     0 0     0 0     0 0   -7.693240   -3.140770   13.409000     1XA   0 -0.42010 -0.42010 UNCH N2      4
  25     3 1     9 1    12 1     0 0     0 0     0 0   -9.679140   -3.059290   14.438500     1XA   0 -0.36010 -0.36010 UNCH N3      5
   3     3 1     7 1    10 1    14 1     0 0     0 0  -10.560300   -5.136780   13.911700     1XA   0  0.43830  0.43830 UNCH C1      6
   2     6 1     8 2    15 1     0 0     0 0     0 0   -9.768070   -5.778320   15.035100     1XA   0 -0.28820 -0.28820 UNCH C2      7
   2     7 2     9 1    16 1     0 0     0 0     0 0   -9.702310   -4.874470   16.028900     1XA   0 -0.28820 -0.28820 UNCH C3      8
   3     5 1     8 1    10 1    17 1     0 0     0 0  -10.451800   -3.644670   15.552300     1XA   0  0.43830  0.43830 UNCH C4      9
   3     6 1     9 1    18 1    19 1     0 0     0 0  -11.567500   -4.348940   14.764200     1XA   0  0.00000  0.00000 UNCH C5     10
   2     1 2     3 1     4 1     0 0     0 0     0 0   -8.459900   -4.152640   12.848700     1XA   0  0.69000  0.69000 UNCH C6     11
   2     2 2     4 1     5 1     0 0     0 0     0 0   -8.349260   -2.631790   14.520900     1XA   0  0.69000  0.69000 UNCH C7     12
   3     4 1    20 1    21 1    22 1     0 0     0 0   -6.264850   -3.078190   13.257600     1XA   0  0.30010  0.30010 UNCH C8     13
  41     6 1     0 0     0 0     0 0     0 0     0 0  -10.959600   -5.804160   13.148500     1XA   0  0.00000  0.00000 UNCH H1     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -9.301900   -6.750730   15.001200     1XA   0  0.15000  0.15000 UNCH H2     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -9.172020   -4.965490   16.964100     1XA   0  0.15000  0.15000 UNCH H3     16
  41     9 1     0 0     0 0     0 0     0 0     0 0  -10.750100   -2.924970   16.314100     1XA   0  0.00000  0.00000 UNCH H4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.171600   -3.652250   14.170600     1XA   0  0.00000  0.00000 UNCH H51    18
  41    10 1     0 0     0 0     0 0     0 0     0 0  -12.225300   -4.976170   15.378200     1XA   0  0.00000  0.00000 UNCH H52    19
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.808890   -3.829040   13.910300     1XA   0  0.00000  0.00000 UNCH H81    20
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.991180   -3.293520   12.221200     1XA   0  0.00000  0.00000 UNCH H82    21
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.903450   -2.087680   13.547000     1XA   0  0.00000  0.00000 UNCH H83    22
   20    [DUDMUK,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  26     7 1     6 1     2 1     0 0     0 0     0 0   -1.795120    0.504309    9.412630     1XA   0 -0.48700 -0.48700 DUDM N1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -1.961810    0.627911    8.062130     1XA   0 -0.50300 -0.50300 DUDM N2      2
   2     2 2     8 1     4 1     0 0     0 0     0 0   -2.676410    1.645490    7.678740     1XA   0  0.60000  0.60000 DUDM C3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0   -3.244140    2.603980    8.490880     1XA   0 -0.21100 -0.21100 DUDM N4      4
  25     4 2     6 1     0 0     0 0     0 0     0 0   -2.880570    2.680690    9.687460     1XA   0 -0.24600 -0.24600 DUDM N5      5
   3     1 1     5 1    20 1     9 1     0 0     0 0   -1.842260    1.751480   10.191800     1XA   0  0.51600  0.51600 DUDM C6      6
   3     1 1    12 1    11 1    10 1     0 0     0 0   -0.700313   -0.373100    9.811040     1XA   0  0.55000  0.55000 DUDM C7      7
   3     3 1    15 1    14 1    13 1     0 0     0 0   -2.942130    1.843450    6.212280     1XA   0  0.06100  0.06100 DUDM C8      8
   3     6 1    18 1    17 1    16 1     0 0     0 0   -2.177780    1.519200   11.667900     1XA   0  0.00000  0.00000 DUDM C9      9
  16     7 1    19 1     0 0     0 0     0 0     0 0    0.517234    0.111782    9.277220     1XA   0 -0.68000 -0.68000 DUDM O10    10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.596882   -0.497779   10.891400     1XA   0  0.00000  0.00000 DUDM H71    11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.868495   -1.376090    9.402110     1XA   0  0.00000  0.00000 DUDM H72    12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.549410    2.815060    5.899460     1XA   0  0.00000  0.00000 DUDM H81    13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -2.463240    1.056940    5.622760     1XA   0  0.00000  0.00000 DUDM H82    14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -4.020560    1.820290    6.031840     1XA   0  0.00000  0.00000 DUDM H83    15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.378650    0.994446   12.198500     1XA   0  0.00000  0.00000 DUDM H91    16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.330490    2.475440   12.182000     1XA   0  0.00000  0.00000 DUDM H92    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -3.103210    0.942104   11.777100     1XA   0  0.00000  0.00000 DUDM H93    18
  42    10 1     0 0     0 0     0 0     0 0     0 0    0.242134    0.386150    8.382160     1XA   0  0.40000  0.40000 DUDM H10    19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.881744    2.277600   10.120800     1XA   0  0.00000  0.00000 DUDM H1     20
   17    [DUGMUN,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1    12 1     0 0     0 0     0 0     0 0    1.969870    1.920920    9.728320     1XA   0 -0.33700 -0.33700 DUGM O1      1
  25     1 1     4 2     0 0     0 0     0 0     0 0    0.705543    2.008290    9.129890     1XA   0 -0.51300 -0.51300 DUGM N1      2
  24     5 3     0 0     0 0     0 0     0 0     0 0    0.759405   -0.860023   11.056600     1XA   0 -0.55710 -0.55710 DUGM N2      3
   2     2 2     5 1     6 1     0 0     0 0     0 0   -0.083585    1.020400    9.448230     1XA   0  0.46880  0.46880 DUGM C1      4
   1     3 3     4 1     0 0     0 0     0 0     0 0    0.415962   -0.007005   10.343700     1XA   0  0.45210  0.45210 DUGM C2      5
   2     4 1     7 2    11 1     0 0     0 0     0 0   -1.470310    0.912333    8.927190     1XA   0  0.08620  0.08620 DUGM C3      6
   2     6 2     8 1    13 1     0 0     0 0     0 0   -1.947880    1.908460    8.061920     1XA   0 -0.15000 -0.15000 DUGM C4      7
   2     7 1     9 2    14 1     0 0     0 0     0 0   -3.246290    1.840520    7.552000     1XA   0 -0.15000 -0.15000 DUGM C5      8
   2     8 2    10 1    15 1     0 0     0 0     0 0   -4.077600    0.778705    7.901380     1XA   0 -0.15000 -0.15000 DUGM C6      9
   2     9 1    11 2    16 1     0 0     0 0     0 0   -3.613540   -0.216135    8.760020     1XA   0 -0.15000 -0.15000 DUGM C7     10
   2     6 1    10 2    17 1     0 0     0 0     0 0   -2.314820   -0.153035    9.273290     1XA   0 -0.15000 -0.15000 DUGM C8     11
  42     1 1     0 0     0 0     0 0     0 0     0 0    2.424760    2.717530    9.394060     1XA   0  0.40000  0.40000 DUGM H1     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.314960    2.746610    7.776190     1XA   0  0.15000  0.15000 DUGM H4     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.608010    2.617010    6.882020     1XA   0  0.15000  0.15000 DUGM H5     14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -5.088660    0.726109    7.504100     1XA   0  0.15000  0.15000 DUGM H6     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.264650   -1.044370    9.031400     1XA   0  0.15000  0.15000 DUGM H7     16
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.992030   -0.949701    9.940010     1XA   0  0.15000  0.15000 DUGM H8     17
   19    [DUGWIL01,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     4 2     7 1     8 1     0 0     0 0   -0.868823    0.186916    9.898090     1XA   0  1.33280  1.33280 UNCH S1      1
  49     5 2     6 2     7 1     9 1     0 0     0 0   -0.741987    1.316870    7.234950     1XA   0  1.33280  1.33280 UNCH S2      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.448573   -0.339976    9.616780     1XA   0 -0.65000 -0.65000 UNCH O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.803460   -0.610293   10.668800     1XA   0 -0.65000 -0.65000 UNCH O2      4
  15     2 2     0 0     0 0     0 0     0 0     0 0   -0.017909    2.442100    7.785890     1XA   0 -0.65000 -0.65000 UNCH O3      5
  15     2 2     0 0     0 0     0 0     0 0     0 0   -1.651450    1.528770    6.123920     1XA   0 -0.65000 -0.65000 UNCH O4      6
  25     1 1     2 1    10 1     0 0     0 0     0 0   -1.620160    0.598115    8.462810     1XA   0 -0.63170 -0.63170 UNCH N1      7
   3     1 1    11 1    12 1    13 1     0 0     0 0   -0.677076    1.742790   10.751500     1XA   0  0.10520  0.10520 UNCH C1      8
   3     2 1    14 1    15 1    16 1     0 0     0 0    0.414377    0.064029    6.709680     1XA   0  0.10520  0.10520 UNCH C2      9
   3     7 1    17 1    18 1    19 1     0 0     0 0   -3.014450    1.061880    8.563480     1XA   0  0.35570  0.35570 UNCH C3     10
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.324076    1.519320   11.761500     1XA   0  0.00000  0.00000 UNCH H1     11
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.063729    2.359860   10.246100     1XA   0  0.00000  0.00000 UNCH H2     12
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.643490    2.245160   10.811200     1XA   0  0.00000  0.00000 UNCH H3     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.781677    0.352136    5.721170     1XA   0  0.00000  0.00000 UNCH H4     14
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.259000    0.016025    7.394630     1XA   0  0.00000  0.00000 UNCH H5     15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.106037   -0.892403    6.635750     1XA   0  0.00000  0.00000 UNCH H6     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.534100    0.624592    9.420480     1XA   0  0.00000  0.00000 UNCH H7     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.058080    2.150890    8.660960     1XA   0  0.00000  0.00000 UNCH H8     18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.577760    0.748410    7.678890     1XA   0  0.00000  0.00000 UNCH H9     19
   18    [DUJHEV,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     5 1     6 1     0 0     0 0   -2.080580    3.512640    8.737900     1XA   0  1.33400  1.33400 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0   -1.967980    4.260150    9.975870     1XA   0 -0.65000 -0.65000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0   -2.819670    4.073370    7.622850     1XA   0 -0.65000 -0.65000 UNCH O2      3
   2     5 2     8 1    12 1     0 0     0 0     0 0   -0.077805    1.875680    8.142920     1XA   0 -0.04100 -0.04100 UNCH C1      4
   2     1 1     4 2    13 1     0 0     0 0     0 0   -0.501337    3.140460    8.195830     1XA   0 -0.16700 -0.16700 UNCH C2      5
   2     1 1     7 2    14 1     0 0     0 0     0 0   -2.768680    1.987690    9.108010     1XA   0 -0.16700 -0.16700 UNCH C3      6
   2     6 2     8 1    15 1     0 0     0 0     0 0   -2.072840    0.858842    8.945760     1XA   0 -0.04100 -0.04100 UNCH C4      7
  25     4 1     7 1     9 1     0 0     0 0     0 0   -0.771227    0.719824    8.485660     1XA   0 -0.27800 -0.27800 UNCH N1      8
   2     8 1    10 1    11 2     0 0     0 0     0 0   -0.109888   -0.520598    8.344750     1XA   0  0.56900  0.56900 UNCH C5      9
   3     9 1    16 1    17 1    18 1     0 0     0 0   -0.875204   -1.768130    8.720790     1XA   0  0.06100  0.06100 UNCH C6     10
  15     9 2     0 0     0 0     0 0     0 0     0 0    1.049340   -0.625980    7.933530     1XA   0 -0.57000 -0.57000 UNCH O3     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.940187    1.709670    7.787630     1XA   0  0.15000  0.15000 UNCH H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.127877    3.967960    7.902390     1XA   0  0.15000  0.15000 UNCH H2     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.784550    1.989100    9.475600     1XA   0  0.15000  0.15000 UNCH H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.592330   -0.058737    9.206630     1XA   0  0.15000  0.15000 UNCH H4     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.760650   -1.876790    8.089060     1XA   0  0.00000  0.00000 UNCH H61    16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.237686   -2.643350    8.559510     1XA   0  0.00000  0.00000 UNCH H62    17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.149060   -1.742670    9.778740     1XA   0  0.00000  0.00000 UNCH H63    18
   35    [DUJMEA,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     7 1    11 1    13 1     0 0     0 0   -1.814300    0.482982    7.945470     1XA   0  0.73000  0.73000 UNCH C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0   -1.415080   -0.634043    7.108250     1XA   0 -0.56000 -0.56000 UNCH O1      2
   3     2 1     4 1    22 1    23 1     0 0     0 0    0.001851   -0.824766    7.018860     1XA   0  0.28000  0.28000 UNCH C2      3
   3     3 1     5 1    24 1    25 1     0 0     0 0    0.773736    0.432164    6.602850     1XA   0  0.27000  0.27000 UNCH C3      4
  26     4 1     6 1     7 1     0 0     0 0     0 0    0.524904    1.525090    7.550840     1XA   0 -0.81000 -0.81000 UNCH N1      5
   3     5 1    26 1    27 1    28 1     0 0     0 0    1.296110    2.714830    7.210000     1XA   0  0.27000  0.27000 UNCH C100    6
   3     1 1     5 1     8 1    18 1     0 0     0 0   -0.933254    1.802330    7.571630     1XA   0  0.55000  0.55000 UNCH C4      7
  16     7 1     9 1     0 0     0 0     0 0     0 0   -1.316210    2.361870    6.293950     1XA   0 -0.56000 -0.56000 UNCH O2      8
   3     8 1    10 1    29 1    30 1     0 0     0 0   -2.713910    2.632100    6.255530     1XA   0  0.28000  0.28000 UNCH C5      9
   3     9 1    11 1    31 1    32 1     0 0     0 0   -3.513120    1.341590    6.424660     1XA   0  0.27000  0.27000 UNCH C6     10
  26     1 1    10 1    12 1     0 0     0 0     0 0   -3.277820    0.741779    7.746730     1XA   0 -0.81000 -0.81000 UNCH N2     11
   3    11 1    33 1    34 1    35 1     0 0     0 0   -4.101670   -0.457975    7.897110     1XA   0  0.27000  0.27000 UNCH C200   12
   2     1 1    14 2    15 1     0 0     0 0     0 0   -1.579630    0.104281    9.404700     1XA   0 -0.04000 -0.04000 UNCH C7     13
   2    13 2    17 1    19 1     0 0     0 0     0 0   -1.416140   -1.100660   10.068900     1XA   0 -0.15000 -0.15000 UNCH C8     14
  16    13 1    16 1     0 0     0 0     0 0     0 0   -1.561060    1.124710   10.320800     1XA   0 -0.28000 -0.28000 UNCH O3     15
   2    15 1    17 2    20 1     0 0     0 0     0 0   -1.361270    0.569789   11.542000     1XA   0 -0.01000 -0.01000 UNCH C9     16
   2    14 1    16 2    21 1     0 0     0 0     0 0   -1.265500   -0.796790   11.442000     1XA   0 -0.15000 -0.15000 UNCH C10    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.124600    2.575740    8.328200     1XA   0  0.00000  0.00000 UNCH H4     18
  41    14 1     0 0     0 0     0 0     0 0     0 0   -1.413380   -2.077030    9.604750     1XA   0  0.15000  0.15000 UNCH H8     19
  41    16 1     0 0     0 0     0 0     0 0     0 0   -1.316030    1.265400   12.368100     1XA   0  0.15000  0.15000 UNCH H9     20
  41    17 1     0 0     0 0     0 0     0 0     0 0   -1.114420   -1.487390   12.259200     1XA   0  0.15000  0.15000 UNCH H10    21
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.386317   -1.214870    7.967200     1XA   0  0.00000  0.00000 UNCH H21    22
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.168266   -1.609050    6.272470     1XA   0  0.00000  0.00000 UNCH H22    23
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.842900    0.189676    6.584630     1XA   0  0.00000  0.00000 UNCH H31    24
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.483883    0.718650    5.583940     1XA   0  0.00000  0.00000 UNCH H32    25
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.368410    2.503870    7.290080     1XA   0  0.00000  0.00000 UNCH H11    26
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.101110    3.077640    6.194680     1XA   0  0.00000  0.00000 UNCH H12    27
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.084400    3.526890    7.914320     1XA   0  0.00000  0.00000 UNCH H13    28
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.935640    3.075850    5.279560     1XA   0  0.00000  0.00000 UNCH H51    29
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.971540    3.374230    7.020820     1XA   0  0.00000  0.00000 UNCH H52    30
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.241990    0.636513    5.628260     1XA   0  0.00000  0.00000 UNCH H61    31
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.576850    1.582560    6.311910     1XA   0  0.00000  0.00000 UNCH H62    32
  41    12 1     0 0     0 0     0 0     0 0     0 0   -3.853650   -1.239890    7.170800     1XA   0  0.00000  0.00000 UNCH H21_   33
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.160400   -0.205725    7.763180     1XA   0  0.00000  0.00000 UNCH H22_   34
  41    12 1     0 0     0 0     0 0     0 0     0 0   -4.027170   -0.880193    8.903540     1XA   0  0.00000  0.00000 UNCH H23_   35
   12    [DUKVAG,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     7 1     6 1     0 0     0 0     0 0     0 0   -0.942062    1.498350    9.437090     1XA   0 -0.13300 -0.13300 DUKV S1      1
  31     8 1     6 2     3 1     0 0     0 0     0 0   -1.985470   -0.405395    8.171260     1XA   0 -0.39700 -0.39700 DUKV N1      2
  25     2 1     7 2     0 0     0 0     0 0     0 0   -2.386720    0.702334    7.446720     1XA   0 -0.29110 -0.29110 DUKV N2      3
  25    10 1     9 1     6 1     0 0     0 0     0 0   -0.731441   -1.115310   10.045700     1XA   0 -0.73200 -0.73200 DUKV N3      4
  25    12 1    11 1     7 1     0 0     0 0     0 0   -2.066290    3.030430    7.550040     1XA   0 -0.88400 -0.88400 DUKV N4      5
   2     1 1     2 2     4 1     0 0     0 0     0 0   -1.217670   -0.190803    9.241030     1XA   0  0.82500  0.82500 DUKV C1      6
   2     1 1     3 2     5 1     0 0     0 0     0 0   -1.888290    1.783680    8.009430     1XA   0  0.46210  0.46210 DUKV C2      7
  44     2 1     0 0     0 0     0 0     0 0     0 0   -2.254670   -1.350680    7.905130     1XA   0  0.45000  0.45000 DUKV H1      8
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.159692   -0.797061   10.818800     1XA   0  0.45000  0.45000 DUKV H31     9
  43     4 1     0 0     0 0     0 0     0 0     0 0   -0.918864   -2.094090    9.886750     1XA   0  0.45000  0.45000 DUKV H32    10
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.868970    3.836200    8.135580     1XA   0  0.40000  0.40000 DUKV H41    11
  43     5 1     0 0     0 0     0 0     0 0     0 0   -2.775090    3.199740    6.840990     1XA   0  0.40000  0.40000 DUKV H42    12
   28    [DUKWUB,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     5 1     6 2    15 1     0 0     0 0    2.178120    0.520918    5.944470     1XA   0  1.37850  1.37850 DUKV S1      1
  16    14 1    27 1     0 0     0 0     0 0     0 0    0.654463   -0.213720   10.202500     1XA   0 -0.68000 -0.68000 DUKV O51     2
  16    10 1    14 1     0 0     0 0     0 0     0 0    1.602040   -1.451860    8.476080     1XA   0 -0.56000 -0.56000 DUKV O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.484370    1.874310    6.350280     1XA   0 -0.65000 -0.65000 DUKV O11     4
  16     1 1    28 1     0 0     0 0     0 0     0 0    2.893190    0.339047    4.507190     1XA   0 -0.68370 -0.68370 DUKV O12     5
  15     1 2     0 0     0 0     0 0     0 0     0 0    0.821989    0.039691    5.822610     1XA   0 -0.65000 -0.65000 DUKV O13     6
  16    11 1    25 1     0 0     0 0     0 0     0 0    5.074190   -0.373847    9.109090     1XA   0 -0.68000 -0.68000 DUKV O21     7
  16    12 1    26 1     0 0     0 0     0 0     0 0    4.476180   -1.817890   11.470100     1XA   0 -0.68000 -0.68000 DUKV O31     8
  26    13 1    16 1    17 1     0 0     0 0     0 0    1.714790   -2.034820   12.218300     1XA   0 -0.99000 -0.99000 DUKV N1      9
   3     3 1    11 1    15 1    20 1     0 0     0 0    2.773020   -0.632425    8.330810     1XA   0  0.28000  0.28000 DUKV C1     10
   3     7 1    10 1    12 1    22 1     0 0     0 0    3.902390   -1.185290    9.209960     1XA   0  0.28000  0.28000 DUKV C2     11
   3     8 1    11 1    13 1    23 1     0 0     0 0    3.438580   -1.229390   10.668400     1XA   0  0.28000  0.28000 DUKV C3     12
   3     9 1    12 1    14 1    21 1     0 0     0 0    2.144620   -2.049300   10.797300     1XA   0  0.27000  0.27000 DUKV C4     13
   3     2 1     3 1    13 1    24 1     0 0     0 0    1.090320   -1.503160    9.801520     1XA   0  0.56000  0.56000 DUKV C5     14
   3     1 1    10 1    18 1    19 1     0 0     0 0    3.182500   -0.634872    6.862290     1XA   0  0.10520  0.10520 DUKV C11    15
  43     9 1     0 0     0 0     0 0     0 0     0 0    1.379190   -1.085340   12.419200     1XA   0  0.36000  0.36000 DUKV H11    16
  43     9 1     0 0     0 0     0 0     0 0     0 0    0.881406   -2.617760   12.314100     1XA   0  0.36000  0.36000 DUKV H12    17
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.216360   -0.304204    6.723670     1XA   0  0.00000  0.00000 DUKV H112   18
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.041870   -1.618870    6.403890     1XA   0  0.00000  0.00000 DUKV H111   19
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.541880    0.395370    8.639050     1XA   0  0.00000  0.00000 DUKV H1     20
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.374550   -3.090340   10.536500     1XA   0  0.00000  0.00000 DUKV H4     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.180960   -2.196400    8.886890     1XA   0  0.00000  0.00000 DUKV H2     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.303050   -0.207129   11.044800     1XA   0  0.00000  0.00000 DUKV H3     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.219105   -2.167690    9.802260     1XA   0  0.00000  0.00000 DUKV H5     24
  42     7 1     0 0     0 0     0 0     0 0     0 0    5.635880   -0.645276    9.865150     1XA   0  0.40000  0.40000 DUKV H21    25
  42     8 1     0 0     0 0     0 0     0 0     0 0    4.025570   -2.052660   12.309200     1XA   0  0.40000  0.40000 DUKV H31    26
  42     2 1     0 0     0 0     0 0     0 0     0 0   -0.118283   -0.023153    9.640440     1XA   0  0.40000  0.40000 DUKV H51    27
  42     5 1     0 0     0 0     0 0     0 0     0 0    3.227070    1.218230    4.225430     1XA   0  0.50000  0.50000 DUKV H120   28
   24    [DULTIN,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     3 1     0 0     0 0     0 0     0 0     0 0   -2.744480    0.733908    5.623890     1XA   0 -0.23000 -0.23000 DUKZ BR1     1
   3     3 1     9 1    10 1    11 1     0 0     0 0   -1.117160    1.044290    8.004730     1XA   0  0.25790  0.25790 DUKZ C1      2
   3     1 1     2 1     4 1    13 1     0 0     0 0   -1.993980    0.029773    7.289620     1XA   0  0.23000  0.23000 DUKZ C2      3
   3     3 1     5 1    14 1    15 1     0 0     0 0   -3.119870   -0.231902    8.282160     1XA   0  0.27000  0.27000 DUKZ C3      4
  26     4 1     6 1     9 1     0 0     0 0     0 0   -3.347550    1.046310    8.995920     1XA   0 -0.74960 -0.74960 DUKZ N1      5
   3     5 1     7 1    16 1    17 1     0 0     0 0   -3.519590    0.841309   10.440500     1XA   0  0.27000  0.27000 DUKZ C5      6
   3     6 1     8 1    18 1    19 1     0 0     0 0   -2.125390    0.620721   11.018200     1XA   0  0.00000  0.00000 DUKZ C6      7
   3     7 1     9 1    11 1    20 1     0 0     0 0   -1.211930    1.364920   10.065900     1XA   0  0.25790  0.25790 DUKZ C7      8
   3     2 1     5 1     8 1    21 1     0 0     0 0   -2.082510    1.827800    8.895790     1XA   0  0.20960  0.20960 DUKZ C8      9
   3     2 1    12 1    22 1    23 1     0 0     0 0   -0.085248    1.789920    7.167190     1XA   0  0.28000  0.28000 DUKZ C9     10
  16     2 1     8 1     0 0     0 0     0 0     0 0   -0.463873    0.459170    9.192600     1XA   0 -0.51580 -0.51580 DUKZ O1     11
  16    10 1    24 1     0 0     0 0     0 0     0 0    0.844894    2.471490    8.014400     1XA   0 -0.68000 -0.68000 DUKZ O2     12
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.455050   -0.882320    7.017250     1XA   0  0.00000  0.00000 DUKZ H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.800630   -1.028550    8.966480     1XA   0  0.00000  0.00000 DUKZ H3     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -4.047330   -0.573469    7.810280     1XA   0  0.00000  0.00000 DUKZ H31    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -4.207590    0.023444   10.680900     1XA   0  0.00000  0.00000 DUKZ H5     16
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.950910    1.755270   10.868100     1XA   0  0.00000  0.00000 DUKZ H51    17
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.874480   -0.444842   11.062800     1XA   0  0.00000  0.00000 DUKZ H6     18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.061500    1.025440   12.033400     1XA   0  0.00000  0.00000 DUKZ H61    19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.554509    2.118700   10.509000     1XA   0  0.00000  0.00000 DUKZ H7     20
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.183790    2.904200    8.744970     1XA   0  0.00000  0.00000 DUKZ H8     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.488534    1.098110    6.541900     1XA   0  0.00000  0.00000 DUKZ H9     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.547999    2.540990    6.521110     1XA   0  0.00000  0.00000 DUKZ H91    23
  42    12 1     0 0     0 0     0 0     0 0     0 0    1.177730    1.795310    8.636520     1XA   0  0.40000  0.40000 DUKZ H21    24
   26    [DUMHIC,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1    12 1     0 0     0 0     0 0     0 0    8.673420    9.329240    1.188340     1XA   0 -0.56000 -0.56000 DULY O1      1
   3     1 1     3 1    15 1    16 1     0 0     0 0    9.332510    9.312690   -0.080447     1XA   0  0.28000  0.28000 DULY C2      2
   3     2 1     4 1     7 1    17 1     0 0     0 0   10.116600    8.032960   -0.338672     1XA   0  0.28000  0.28000 DULY C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0    9.245110    6.952600   -0.678050     1XA   0 -0.43000 -0.43000 DULY O3      4
   2     4 1     6 2     8 1     0 0     0 0     0 0    9.897280    5.834200   -0.278451     1XA   0  0.68000  0.68000 DULY C34     5
  49     5 2     0 0     0 0     0 0     0 0     0 0    9.430980    4.318770   -0.687901     1XA   0 -0.38000 -0.38000 DULY S1      6
   3     3 1     8 1     9 1    18 1     0 0     0 0   10.867200    7.486290    0.852697     1XA   0  0.28000  0.28000 DULY C4      7
  16     5 1     7 1     0 0     0 0     0 0     0 0   10.967400    6.096850    0.511964     1XA   0 -0.43000 -0.43000 DULY O4      8
   3     7 1    10 1    12 1    19 1     0 0     0 0   10.112200    7.652680    2.182500     1XA   0  0.28000  0.28000 DULY C5      9
  16     9 1    11 1     0 0     0 0     0 0     0 0   10.942000    7.392530    3.330420     1XA   0 -0.56000 -0.56000 DULY O5     10
   3    10 1    20 1    21 1    22 1     0 0     0 0   11.313900    6.029520    3.482610     1XA   0  0.28000  0.28000 DULY C51    11
   3     1 1     9 1    13 1    23 1     0 0     0 0    9.574110    9.094090    2.272920     1XA   0  0.56000  0.56000 DULY C6     12
  16    12 1    14 1     0 0     0 0     0 0     0 0   10.653400   10.034500    2.260640     1XA   0 -0.56000 -0.56000 DULY O6     13
   3    13 1    24 1    25 1    26 1     0 0     0 0   10.244500   11.309500    2.739200     1XA   0  0.28000  0.28000 DULY C61    14
  41     2 1     0 0     0 0     0 0     0 0     0 0    8.554130    9.434750   -0.841066     1XA   0  0.00000  0.00000 DULY H21    15
  41     2 1     0 0     0 0     0 0     0 0     0 0    9.991790   10.185500   -0.146393     1XA   0  0.00000  0.00000 DULY H22    16
  41     3 1     0 0     0 0     0 0     0 0     0 0   10.778900    8.178940   -1.201520     1XA   0  0.00000  0.00000 DULY H3     17
  41     7 1     0 0     0 0     0 0     0 0     0 0   11.876700    7.905930    0.922869     1XA   0  0.00000  0.00000 DULY H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.256720    6.964850    2.219270     1XA   0  0.00000  0.00000 DULY H5     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   12.082600    5.757520    2.755200     1XA   0  0.00000  0.00000 DULY H511   20
  41    11 1     0 0     0 0     0 0     0 0     0 0   10.445800    5.369700    3.392490     1XA   0  0.00000  0.00000 DULY H512   21
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.740600    5.904910    4.481800     1XA   0  0.00000  0.00000 DULY H513   22
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.017790    9.194650    3.213180     1XA   0  0.00000  0.00000 DULY H6     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.928890   11.243000    3.784840     1XA   0  0.00000  0.00000 DULY H611   24
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.434990   11.715200    2.125070     1XA   0  0.00000  0.00000 DULY H612   25
  41    14 1     0 0     0 0     0 0     0 0     0 0   11.099800   11.987800    2.678410     1XA   0  0.00000  0.00000 DULY H613   26
   30    [DUMPAC,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     2 1     4 1     0 0     0 0     0 0     0 0    3.890060    1.291430    3.435020     1XA   0 -0.51580 -0.51580 UNCH O1      1
   3     1 1     3 1    17 1    18 1     0 0     0 0    3.519450    2.301770    2.461280     1XA   0  0.25790  0.25790 UNCH C2      2
   3     2 1     4 1     5 1     6 1     0 0     0 0    3.498300    3.390510    3.571900     1XA   0  0.00000  0.00000 UNCH C3      3
   3     1 1     3 1    19 1    20 1     0 0     0 0    4.338530    2.335060    4.342210     1XA   0  0.25790  0.25790 UNCH C4      4
   3     3 1     7 1    21 1    22 1     0 0     0 0    4.122190    4.745000    3.192390     1XA   0  0.27000  0.27000 UNCH C5      5
   3     3 1    12 1    23 1    24 1     0 0     0 0    2.045900    3.533600    4.103150     1XA   0  0.27000  0.27000 UNCH C6      6
  26     5 1     8 1     9 1     0 0     0 0     0 0    5.461710    4.633430    2.592890     1XA   0 -0.53300 -0.53300 UNCH N7      7
   3     7 1    25 1    26 1    27 1     0 0     0 0    6.516160    5.103340    3.487540     1XA   0  0.27000  0.27000 UNCH C8      8
  31     7 1    10 1    11 2     0 0     0 0     0 0    5.569960    5.031720    1.274690     1XA   0  1.03300  1.03300 UNCH N9      9
  18     9 1     0 0     0 0     0 0     0 0     0 0    4.588730    4.814960    0.558134     1XA   0 -0.52000 -0.52000 UNCH O10    10
  15     9 2     0 0     0 0     0 0     0 0     0 0    6.640220    5.532460    0.923567     1XA   0 -0.52000 -0.52000 UNCH O11    11
  26     6 1    13 1    14 1     0 0     0 0     0 0    1.829540    4.604930    5.103570     1XA   0 -0.53300 -0.53300 UNCH N12    12
   3    12 1    28 1    29 1    30 1     0 0     0 0    0.404994    4.956390    5.142470     1XA   0  0.27000  0.27000 UNCH C13    13
  31    12 1    15 1    16 2     0 0     0 0     0 0    2.361520    4.316390    6.344480     1XA   0  1.03300  1.03300 UNCH N14    14
  18    14 1     0 0     0 0     0 0     0 0     0 0    1.579100    4.045950    7.257120     1XA   0 -0.52000 -0.52000 UNCH O15    15
  15    14 2     0 0     0 0     0 0     0 0     0 0    3.590310    4.384120    6.412240     1XA   0 -0.52000 -0.52000 UNCH O16    16
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.287340    2.373080    1.685930     1XA   0  0.00000  0.00000 UNCH H21    17
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.562180    2.071940    1.983370     1XA   0  0.00000  0.00000 UNCH H22    18
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.038050    2.108730    5.367770     1XA   0  0.00000  0.00000 UNCH H41    19
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.427140    2.435500    4.304200     1XA   0  0.00000  0.00000 UNCH H42    20
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.423310    5.285530    2.538940     1XA   0  0.00000  0.00000 UNCH H51    21
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.183330    5.384960    4.081270     1XA   0  0.00000  0.00000 UNCH H52    22
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.671340    2.574110    4.487930     1XA   0  0.00000  0.00000 UNCH H61    23
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.423780    3.766530    3.226800     1XA   0  0.00000  0.00000 UNCH H62    24
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.508090    6.195050    3.587920     1XA   0  0.00000  0.00000 UNCH H81    25
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.401230    4.672760    4.489050     1XA   0  0.00000  0.00000 UNCH H82    26
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.507780    4.788930    3.141160     1XA   0  0.00000  0.00000 UNCH H83    27
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.232143    4.107150    5.417880     1XA   0  0.00000  0.00000 UNCH H131   28
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.075713    5.323090    4.163100     1XA   0  0.00000  0.00000 UNCH H132   29
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.221017    5.777400    5.846260     1XA   0  0.00000  0.00000 UNCH H133   30
   24    [DUPHEB,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 1    11 1     0 0     0 0     0 0     0 0    4.206130    3.185430    4.618400     1XA   0 -0.33100 -0.33100 UNCH S1      1
  57     6 1     0 0     0 0     0 0     0 0     0 0    0.873651    0.006496    1.463050     1XA   0 -0.17700 -0.17700 UNCH CL1     2
   2     4 2    12 1    16 1     0 0     0 0     0 0    5.316810    2.483670    2.367910     1XA   0  0.05440  0.05440 UNCH C1      3
   2     1 1     3 2    13 1     0 0     0 0     0 0    4.246150    2.194200    3.134700     1XA   0  0.20100  0.20100 UNCH C2      4
   2     6 2    10 1    13 1     0 0     0 0     0 0    2.566290    0.339198    3.589460     1XA   0  0.10000  0.10000 UNCH C3      5
   2     2 1     5 2     7 1     0 0     0 0     0 0    1.428500   -0.319189    3.071590     1XA   0  0.17700  0.17700 UNCH C4      6
   2     6 1     8 2    17 1     0 0     0 0     0 0    0.714828   -1.251900    3.830630     1XA   0 -0.15000 -0.15000 UNCH C5      7
   2     7 2     9 1    18 1     0 0     0 0     0 0    1.119770   -1.543680    5.129880     1XA   0 -0.15000 -0.15000 UNCH C6      8
   2     8 1    10 2    19 1     0 0     0 0     0 0    2.235140   -0.904604    5.663420     1XA   0 -0.15000 -0.15000 UNCH C7      9
   2     5 1     9 2    20 1     0 0     0 0     0 0    2.947880    0.029220    4.901770     1XA   0 -0.15000 -0.15000 UNCH C8     10
   3     1 1    21 1    22 1    23 1     0 0     0 0    2.503470    3.797300    4.540390     1XA   0  0.23000  0.23000 UNCH C9     11
  31     3 1    14 1    15 2     0 0     0 0     0 0    5.547710    1.860760    1.091240     1XA   0  0.83560  0.83560 UNCH N1     12
  25     4 1     5 1    24 1     0 0     0 0     0 0    3.228220    1.310980    2.795330     1XA   0 -0.60000 -0.60000 UNCH N2     13
  18    12 1     0 0     0 0     0 0     0 0     0 0    4.678330    1.123000    0.607464     1XA   0 -0.52000 -0.52000 UNCH O1     14
  15    12 2     0 0     0 0     0 0     0 0     0 0    6.626480    2.132340    0.550304     1XA   0 -0.52000 -0.52000 UNCH O2     15
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.111650    3.177690    2.597390     1XA   0  0.15000  0.15000 UNCH H1     16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.156052   -1.750340    3.413170     1XA   0  0.15000  0.15000 UNCH H5     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.569009   -2.268590    5.723990     1XA   0  0.15000  0.15000 UNCH H6     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.558730   -1.132830    6.676590     1XA   0  0.15000  0.15000 UNCH H7     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.823810    0.483667    5.354010     1XA   0  0.15000  0.15000 UNCH H8     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.358580    4.544900    5.325010     1XA   0  0.00000  0.00000 UNCH H19    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.307760    4.269260    3.573520     1XA   0  0.00000  0.00000 UNCH H29    22
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.786070    2.989480    4.703000     1XA   0  0.00000  0.00000 UNCH H39    23
  43    13 1     0 0     0 0     0 0     0 0     0 0    3.259470    0.995201    1.816640     1XA   0  0.40000  0.40000 UNCH H2     24
   23    [DUPTAJ,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     6 1     5 1     2 1     0 0     0 0     0 0    1.428510    1.457010    3.634350     1XA   0  0.31720  0.31720 DUPT N1      1
   2     1 1    15 1     3 2     0 0     0 0     0 0    0.422818    0.667800    3.139660     1XA   0 -0.30160 -0.30160 DUPT C2      2
   2     2 2    16 1     4 1     0 0     0 0     0 0   -0.721506    0.974499    3.846890     1XA   0 -0.15000 -0.15000 DUPT C3      3
   2     3 1    17 1     5 2     0 0     0 0     0 0   -0.375735    1.951390    4.817920     1XA   0 -0.15000 -0.15000 DUPT C4      4
   2     1 1     4 2    18 1     0 0     0 0     0 0    0.971128    2.216910    4.679500     1XA   0 -0.30160 -0.30160 DUPT C5      5
  49     1 1     9 1     8 2     7 2     0 0     0 0    3.065410    1.320610    3.188700     1XA   0  1.29500  1.29500 DUPT S6      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    3.683560    2.579210    3.561040     1XA   0 -0.65000 -0.65000 DUPT O7      7
  15     6 2     0 0     0 0     0 0     0 0     0 0    3.064700    0.830790    1.823080     1XA   0 -0.65000 -0.65000 DUPT O8      8
   2     6 1    14 1    10 2     0 0     0 0     0 0    3.671030    0.044369    4.256970     1XA   0 -0.00900 -0.00900 DUPT C9      9
   2     9 2    19 1    11 1     0 0     0 0     0 0    3.622570   -1.288410    3.837290     1XA   0 -0.15000 -0.15000 DUPT C10    10
   2    10 1    20 1    12 2     0 0     0 0     0 0    4.103680   -2.289720    4.680430     1XA   0 -0.15000 -0.15000 DUPT C11    11
   2    11 2    21 1    13 1     0 0     0 0     0 0    4.635070   -1.957790    5.927910     1XA   0 -0.15000 -0.15000 DUPT C12    12
   2    12 1    22 1    14 2     0 0     0 0     0 0    4.693230   -0.624087    6.336090     1XA   0 -0.15000 -0.15000 DUPT C13    13
   2     9 1    13 2    23 1     0 0     0 0     0 0    4.214500    0.383914    5.499600     1XA   0 -0.15000 -0.15000 DUPT C14    14
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.596942   -0.025692    2.326690     1XA   0  0.15000  0.15000 DUPT H2     15
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.699620    0.536999    3.687810     1XA   0  0.15000  0.15000 DUPT H3     16
  41     4 1     0 0     0 0     0 0     0 0     0 0   -1.038360    2.405200    5.544830     1XA   0  0.15000  0.15000 DUPT H4     17
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.627600    2.886150    5.221110     1XA   0  0.15000  0.15000 DUPT H5     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.220590   -1.555420    2.862240     1XA   0  0.15000  0.15000 DUPT H10    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.070590   -3.329900    4.364430     1XA   0  0.15000  0.15000 DUPT H11    20
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.012430   -2.741100    6.581560     1XA   0  0.15000  0.15000 DUPT H12    21
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.117710   -0.371531    7.305090     1XA   0  0.15000  0.15000 DUPT H13    22
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.274260    1.421480    5.821320     1XA   0  0.15000  0.15000 DUPT H14    23
   20    [DURDID,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     8 1     4 1     2 2     0 0     0 0     0 0    4.944300   -1.628580    8.408640     1XA   0 -0.17420 -0.17420 UNCH C1      1
   2     1 2    11 1     3 1     0 0     0 0     0 0    5.143530   -2.438000    9.449090     1XA   0 -0.28820 -0.28820 UNCH C2      2
   3     2 1     7 1     6 1     5 1     0 0     0 0    5.342580   -1.630930   10.698400     1XA   0  0.23720  0.23720 UNCH C3      3
   3     1 1    14 1    13 1    12 1     0 0     0 0    4.699190   -1.847000    6.970950     1XA   0  0.13820  0.13820 UNCH C4      4
   3     3 1    17 1    16 1    15 1     0 0     0 0    6.739700   -1.786990   11.285300     1XA   0  0.00000  0.00000 UNCH C5      5
   3     3 1    20 1    19 1    18 1     0 0     0 0    4.233720   -1.843580   11.721100     1XA   0  0.00000  0.00000 UNCH C6      6
  31     3 1     9 1     8 2     0 0     0 0     0 0    5.218450   -0.249222   10.164100     1XA   0  0.53400  0.53400 UNCH N1      7
  31     1 1     7 2    10 1     0 0     0 0     0 0    4.994840   -0.264965    8.876300     1XA   0  0.66900  0.66900 UNCH N2      8
  18     7 1     0 0     0 0     0 0     0 0     0 0    5.318150    0.807353   10.874500     1XA   0 -0.63300 -0.63300 UNCH O1      9
  18     8 1     0 0     0 0     0 0     0 0     0 0    4.851490    0.799134    8.190220     1XA   0 -0.63300 -0.63300 UNCH O2     10
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.160820   -3.519020    9.408170     1XA   0  0.15000  0.15000 UNCH H21    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.682360   -2.916080    6.735370     1XA   0  0.00000  0.00000 UNCH H41    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.735120   -1.424170    6.671160     1XA   0  0.00000  0.00000 UNCH H42    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.486040   -1.384630    6.366650     1XA   0  0.00000  0.00000 UNCH H43    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.892870   -1.114270   12.136900     1XA   0  0.00000  0.00000 UNCH H51    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.518210   -1.558360   10.547500     1XA   0  0.00000  0.00000 UNCH H52    16
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.904450   -2.811810   11.636800     1XA   0  0.00000  0.00000 UNCH H53    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.347610   -1.171750   12.579600     1XA   0  0.00000  0.00000 UNCH H61    18
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.242300   -2.871920   12.099700     1XA   0  0.00000  0.00000 UNCH H62    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.242700   -1.654900   11.291100     1XA   0  0.00000  0.00000 UNCH H63    20
   32    [DUTHIJ,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    13 1     6 1     2 2     0 0     0 0     0 0    6.586390    0.065929   12.816000     1XA   0  0.08250  0.08250 DUTH C2      1
   2     1 2    18 1     3 1     0 0     0 0     0 0    6.534240   -1.155990   12.146200     1XA   0 -0.15000 -0.15000 DUTH C3      2
   2     2 1    19 1     4 2     0 0     0 0     0 0    7.195500   -1.308430   10.926600     1XA   0 -0.15000 -0.15000 DUTH C4      3
   2     3 2    20 1     5 1     0 0     0 0     0 0    7.907870   -0.240884   10.379500     1XA   0 -0.15000 -0.15000 DUTH C5      4
   2     4 1    21 1     6 2     0 0     0 0     0 0    7.969330    0.977960   11.055700     1XA   0 -0.15000 -0.15000 DUTH C6      5
   2     1 1     5 2    14 1     0 0     0 0     0 0    7.321330    1.126210   12.280000     1XA   0  0.08250  0.08250 DUTH C7      6
   3    23 1    22 1    14 1     8 1     0 0     0 0    7.053090    2.281380   14.268400     1XA   0  0.28000  0.28000 DUTH C9      7
   3     7 1    15 1    13 1     9 1     0 0     0 0    5.743430    1.496970   14.463700     1XA   0  0.66500  0.66500 DUTH C10     8
   2     8 1    17 2    16 1     0 0     0 0     0 0    5.479680    1.437940   15.952200     1XA   0  0.60380  0.60380 DUTH C11     9
   3    26 1    25 1    16 1    11 1     0 0     0 0    4.704460    2.030430   18.026600     1XA   0  0.48950  0.48950 DUTH C13    10
   3    10 1    28 1    27 1    17 1     0 0     0 0    5.417120    0.666672   18.109501     1XA   0  0.48950  0.48950 DUTH C14    11
   3    32 1    31 1    30 1    15 1     0 0     0 0    3.494540    1.453810   13.614800     1XA   0  0.28000  0.28000 DUTH C17    12
  16     1 1     8 1     0 0     0 0     0 0     0 0    5.891150    0.146597   13.993600     1XA   0 -0.36250 -0.36250 DUTH O1     13
  16     6 1     7 1     0 0     0 0     0 0     0 0    7.445080    2.342420   12.894700     1XA   0 -0.36250 -0.36250 DUTH O8     14
  16     8 1    12 1     0 0     0 0     0 0     0 0    4.663870    2.230590   13.847800     1XA   0 -0.56000 -0.56000 DUTH O16    15
  25     9 1    10 1    24 1     0 0     0 0     0 0    4.826430    2.385380   16.606300     1XA   0 -0.79390 -0.79390 DUTH N12    16
  31     9 2    11 1    29 1     0 0     0 0     0 0    5.849150    0.428920   16.724400     1XA   0 -0.79390 -0.79390 DUTH N15    17
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.970230   -1.989090   12.556600     1XA   0  0.15000  0.15000 DUTH H3     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    7.150660   -2.257210   10.396000     1XA   0  0.15000  0.15000 DUTH H4     19
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.417200   -0.358375    9.425270     1XA   0  0.15000  0.15000 DUTH H5     20
  41     5 1     0 0     0 0     0 0     0 0     0 0    8.529250    1.806610   10.629200     1XA   0  0.15000  0.15000 DUTH H6     21
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.935230    3.315490   14.611700     1XA   0  0.00000  0.00000 DUTH H91    22
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.877220    1.831960   14.838200     1XA   0  0.00000  0.00000 DUTH H92    23
  43    16 1     0 0     0 0     0 0     0 0     0 0    4.457520    3.186350   16.096500     1XA   0  0.45000  0.45000 DUTH H12    24
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.199320    2.789570   18.638000     1XA   0  0.00000  0.00000 DUTH H131   25
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.647660    1.957150   18.296400     1XA   0  0.00000  0.00000 DUTH H132   26
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.291290    0.699922   18.764999     1XA   0  0.00000  0.00000 DUTH H141   27
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.739020   -0.131261   18.423300     1XA   0  0.00000  0.00000 DUTH H142   28
  44    17 1     0 0     0 0     0 0     0 0     0 0    6.319930   -0.377918   16.320299     1XA   0  0.45000  0.45000 DUTH H15    29
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.162760    0.955097   14.530100     1XA   0  0.00000  0.00000 DUTH H171   30
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.669910    0.719321   12.824000     1XA   0  0.00000  0.00000 DUTH H172   31
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.701230    2.128210   13.280900     1XA   0  0.00000  0.00000 DUTH H173   32
   23    [DUVHUX10,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1    14 1     0 0     0 0     0 0     0 0    1.239980    0.960842    1.973710     1XA   0 -0.10100 -0.10100 UNCH S1      1
  49     1 1    12 1     0 0     0 0     0 0     0 0    0.150659   -0.694181    2.405410     1XA   0 -0.14100 -0.14100 UNCH S2      2
  49    12 2     0 0     0 0     0 0     0 0     0 0    1.054340   -3.441510    1.650180     1XA   0 -0.38000 -0.38000 UNCH S3      3
  25     6 2     9 1     0 0     0 0     0 0     0 0    4.141990    2.732070   -2.270030     1XA   0 -0.62000 -0.62000 UNCH N1      4
  25     7 2     8 1     0 0     0 0     0 0     0 0    3.813320    5.547170   -2.307140     1XA   0 -0.62000 -0.62000 UNCH N2      5
   2     4 2     7 1    10 1     0 0     0 0     0 0    3.281730    3.356900   -1.427460     1XA   0  0.33840  0.33840 UNCH C1      6
   2     5 2     6 1    16 1     0 0     0 0     0 0    3.129210    4.741790   -1.456020     1XA   0  0.16000  0.16000 UNCH C2      7
   2     5 1     9 2    17 1     0 0     0 0     0 0    4.666090    4.909440   -3.137730     1XA   0  0.16000  0.16000 UNCH C3      8
   2     4 1     8 2    18 1     0 0     0 0     0 0    4.826200    3.534800   -3.119080     1XA   0  0.16000  0.16000 UNCH C4      9
   2     6 1    11 2    19 1     0 0     0 0     0 0    2.514130    2.528120   -0.485941     1XA   0 -0.17840 -0.17840 UNCH C5     10
   2    10 2    14 1    20 1     0 0     0 0     0 0    2.632690    1.189890   -0.402073     1XA   0 -0.15000 -0.15000 UNCH C6     11
   2     2 1     3 2    13 1     0 0     0 0     0 0    1.083640   -1.785130    1.391540     1XA   0  0.50660  0.50660 UNCH C7     12
   2    12 1    14 2    15 1     0 0     0 0     0 0    1.824560   -1.038740    0.319832     1XA   0 -0.12380 -0.12380 UNCH C8     13
   2     1 1    11 1    13 2     0 0     0 0     0 0    1.912610    0.298588    0.502880     1XA   0  0.10100  0.10100 UNCH C9     14
   3    13 1    21 1    22 1    23 1     0 0     0 0    2.349020   -1.823070   -0.849235     1XA   0  0.13820  0.13820 UNCH C10    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.445480    5.255670   -0.788778     1XA   0  0.15000  0.15000 UNCH H2     16
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.222380    5.536940   -3.824650     1XA   0  0.15000  0.15000 UNCH H3     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.514880    3.036750   -3.792050     1XA   0  0.15000  0.15000 UNCH H4     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.820620    3.070730    0.148899     1XA   0  0.15000  0.15000 UNCH H5     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.341170    0.709529   -1.075270     1XA   0  0.15000  0.15000 UNCH H6     20
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.632730   -1.195040   -1.697500     1XA   0  0.00000  0.00000 UNCH H101   21
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.584540   -2.507730   -1.232350     1XA   0  0.00000  0.00000 UNCH H102   22
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.228370   -2.405530   -0.555986     1XA   0  0.00000  0.00000 UNCH H103   23
   17    [DUVXIB,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    13 1     6 1     2 1     0 0     0 0     0 0    2.826640    1.440600    7.813830     1XA   0 -0.49000 -0.49000 DUVX N1      1
   2     1 1    10 2     3 1     0 0     0 0     0 0    3.024790    1.889810    9.106540     1XA   0  0.69000  0.69000 DUVX C2      2
  25     2 1    11 1     4 1     0 0     0 0     0 0    2.526780    1.103470   10.139100     1XA   0 -0.42310 -0.42310 DUVX N3      3
   2     3 1     9 2     5 1     0 0     0 0     0 0    1.868410   -0.071010    9.817690     1XA   0  0.35180  0.35180 DUVX C4      4
   2     4 1     7 2     6 1     0 0     0 0     0 0    1.685340   -0.496321    8.494750     1XA   0  0.20280  0.20280 DUVX C5      5
   2     1 1     5 1    12 2     0 0     0 0     0 0    2.186170    0.289476    7.393980     1XA   0  0.71600  0.71600 DUVX C6      6
  25     5 2     8 1     0 0     0 0     0 0     0 0    1.019580   -1.659610    8.474420     1XA   0 -0.70680 -0.70680 DUVX N7      7
  25     7 1    17 1     9 1     0 0     0 0     0 0    0.838069   -1.870860    9.792210     1XA   0  0.56600  0.56600 DUVX N8      8
  25     4 2     8 1     0 0     0 0     0 0     0 0    1.323130   -0.955354   10.656200     1XA   0 -0.70680 -0.70680 DUVX N9      9
  15     2 2     0 0     0 0     0 0     0 0     0 0    3.624490    2.950000    9.279010     1XA   0 -0.57000 -0.57000 DUVX O2     10
   3     3 1    16 1    15 1    14 1     0 0     0 0    2.695500    1.508560   11.522300     1XA   0  0.30010  0.30010 DUVX C3     11
  15     6 2     0 0     0 0     0 0     0 0     0 0    2.078060    0.005722    6.205410     1XA   0 -0.57000 -0.57000 DUVX O6     12
  43     1 1     0 0     0 0     0 0     0 0     0 0    3.197600    2.029430    7.083430     1XA   0  0.37000  0.37000 DUVX H1     13
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.261590    0.737895   12.054800     1XA   0  0.00000  0.00000 DUVX H13    14
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.234880    2.456150   11.602800     1XA   0  0.00000  0.00000 DUVX H23    15
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.710080    1.627080   11.983600     1XA   0  0.00000  0.00000 DUVX H33    16
  43     8 1     0 0     0 0     0 0     0 0     0 0    0.348214   -2.698890   10.126000     1XA   0  0.27000  0.27000 DUVX H8     17
   22    [DUWGAD,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     7 1     3 1     2 1     0 0     0 0     0 0    5.978160    5.221810    1.692070     1XA   0  0.67120  0.67120 DUWG P1      1
  57     1 1     0 0     0 0     0 0     0 0     0 0    6.359560    3.158030    1.721120     1XA   0 -0.21120 -0.21120 DUWG CL1     2
  26     1 1     5 1     4 1     0 0     0 0     0 0    7.483620    5.991710    1.583920     1XA   0 -0.65100 -0.65100 DUWG N1      3
   3     3 1    12 1    11 1    10 1     0 0     0 0    7.713590    6.916580    0.484314     1XA   0  0.27000  0.27000 DUWG C11     4
   3     3 1    14 1    13 1     6 1     0 0     0 0    8.055400    6.451860    2.840170     1XA   0  0.27000  0.27000 DUWG C2      5
   3     5 1    16 1    15 1     7 1     0 0     0 0    7.403920    5.607510    3.923620     1XA   0  0.50300  0.50300 DUWG C3      6
  32     1 1     6 1     9 1     8 1     0 0     0 0    5.940550    5.454240    3.511810     1XA   0 -0.85800 -0.85800 DUWG N4      7
   3     7 1    19 1    18 1    17 1     0 0     0 0    5.143370    6.736840    3.772300     1XA   0  0.50300  0.50300 DUWG C41     8
   3     7 1    22 1    21 1    20 1     0 0     0 0    5.258630    4.332880    4.274190     1XA   0  0.50300  0.50300 DUWG C42     9
  41     4 1     0 0     0 0     0 0     0 0     0 0    8.772920    7.192440    0.425769     1XA   0  0.00000  0.00000 DUWG H111   10
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.127820    7.836610    0.596225     1XA   0  0.00000  0.00000 DUWG H112   11
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.459190    6.462830   -0.481036     1XA   0  0.00000  0.00000 DUWG H113   12
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.143510    6.326430    2.856630     1XA   0  0.00000  0.00000 DUWG H21    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.841060    7.513400    3.017540     1XA   0  0.00000  0.00000 DUWG H22    14
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.441190    6.076980    4.912290     1XA   0  0.00000  0.00000 DUWG H31    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    7.852120    4.607540    3.979620     1XA   0  0.00000  0.00000 DUWG H32    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.193090    6.952120    4.844720     1XA   0  0.00000  0.00000 DUWG H411   17
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.101560    6.571020    3.476200     1XA   0  0.00000  0.00000 DUWG H412   18
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.570870    7.575340    3.214030     1XA   0  0.00000  0.00000 DUWG H413   19
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.895620    3.445190    4.300020     1XA   0  0.00000  0.00000 DUWG H421   20
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.114900    4.669220    5.306860     1XA   0  0.00000  0.00000 DUWG H422   21
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.285820    4.122500    3.818410     1XA   0  0.00000  0.00000 DUWG H423   22
   21    [DUWKUB,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    13 1     0 0     0 0     0 0     0 0     0 0    9.564950   -2.819180    1.368700     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57    13 1     0 0     0 0     0 0     0 0     0 0    7.106570   -2.911560   -0.197986     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    13 1     0 0     0 0     0 0     0 0     0 0    7.738220   -5.042370    1.708670     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  16     8 1     9 1     0 0     0 0     0 0     0 0    7.128970    1.994040    1.846160     1XA   0  0.24180  0.24180 UNCH O1      4
   2     8 2    10 1    14 1     0 0     0 0     0 0    5.895020    0.222089    1.843720     1XA   0  0.37180  0.37180 UNCH C4      5
  16    12 1    15 1     0 0     0 0     0 0     0 0    5.438000   -2.229470    3.999860     1XA   0 -0.21700 -0.21700 UNCH O9      6
  25    10 1    11 1    21 1     0 0     0 0     0 0    7.633660   -1.281320    2.921510     1XA   0 -0.53300 -0.53300 UNCH N6      7
  25     4 1     5 2     0 0     0 0     0 0     0 0    5.882830    1.504670    1.490280     1XA   0 -0.40970 -0.40970 UNCH N5      8
  25     4 1    10 2     0 0     0 0     0 0     0 0    7.917790    1.006210    2.415920     1XA   0 -0.40970 -0.40970 UNCH N2      9
   2     5 1     7 1     9 2     0 0     0 0     0 0    7.161900   -0.095436    2.429780     1XA   0  0.37180  0.37180 UNCH C3     10
   2     7 1    12 2    13 1     0 0     0 0     0 0    7.075430   -2.483350    2.478590     1XA   0  0.43900  0.43900 UNCH C7     11
  25     6 1    11 2     0 0     0 0     0 0     0 0    5.952690   -2.989240    2.936310     1XA   0 -0.51300 -0.51300 UNCH N8     12
   3     1 1     2 1     3 1    11 1     0 0     0 0    7.836370   -3.294840    1.376220     1XA   0  0.93100  0.93100 UNCH C11    13
  25     5 1    19 1    20 1     0 0     0 0     0 0    4.855070   -0.617976    1.651020     1XA   0 -0.88300 -0.88300 UNCH N12    14
   3     6 1    16 1    17 1    18 1     0 0     0 0    4.412340   -2.982480    4.640510     1XA   0  0.28000  0.28000 UNCH C10    15
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.012910   -2.388390    5.466420     1XA   0  0.00000  0.00000 UNCH H101   16
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.822300   -3.914920    5.040280     1XA   0  0.00000  0.00000 UNCH H102   17
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.603970   -3.196270    3.934670     1XA   0  0.00000  0.00000 UNCH H103   18
  43    14 1     0 0     0 0     0 0     0 0     0 0    4.786690   -1.437270    2.259800     1XA   0  0.40000  0.40000 UNCH H122   19
  43    14 1     0 0     0 0     0 0     0 0     0 0    3.951540   -0.190803    1.476050     1XA   0  0.40000  0.40000 UNCH H121   20
  43     7 1     0 0     0 0     0 0     0 0     0 0    8.652150   -1.274190    2.927970     1XA   0  0.40000  0.40000 UNCH H6     21
   22    [DUWRIW,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     5 2    11 1     0 0     0 0     0 0    0.024480    3.806800   10.675700     1XA   0  0.28110  0.28110 UNCH C1      1
  31     1 1     3 1     4 2     0 0     0 0     0 0   -0.846491    3.587920   11.834800     1XA   0  0.83560  0.83560 UNCH N1      2
  18     2 1     0 0     0 0     0 0     0 0     0 0   -0.317836    3.193050   12.885700     1XA   0 -0.52000 -0.52000 UNCH O1      3
  15     2 2     0 0     0 0     0 0     0 0     0 0   -2.061190    3.799110   11.701100     1XA   0 -0.52000 -0.52000 UNCH O2      4
   2     1 2     6 1    14 1     0 0     0 0     0 0    1.305980    3.425780   10.691800     1XA   0 -0.28820 -0.28820 UNCH C2      5
   3     5 1     7 1     8 1    15 1     0 0     0 0    2.182050    3.677510    9.516570     1XA   0  0.41820  0.41820 UNCH C3      6
  16     6 1    16 1     0 0     0 0     0 0     0 0    2.562930    2.421930    8.969300     1XA   0 -0.68000 -0.68000 UNCH O3      7
   3     6 1     9 1    10 1    17 1     0 0     0 0    1.518420    4.577870    8.452870     1XA   0  0.28000  0.28000 UNCH C4      8
  16     8 1    18 1     0 0     0 0     0 0     0 0    1.760650    5.959440    8.781650     1XA   0 -0.68000 -0.68000 UNCH O4      9
   3     8 1    11 1    12 1    19 1     0 0     0 0   -0.011222    4.380430    8.372120     1XA   0  0.28000  0.28000 UNCH C5     10
  16     1 1    10 1     0 0     0 0     0 0     0 0   -0.671178    4.391040    9.653940     1XA   0 -0.35670 -0.35670 UNCH O5     11
   3    10 1    13 1    20 1    21 1     0 0     0 0   -0.448760    3.132890    7.585390     1XA   0  0.28000  0.28000 UNCH C6     12
  16    12 1    22 1     0 0     0 0     0 0     0 0    0.129821    1.934160    8.100790     1XA   0 -0.68000 -0.68000 UNCH O6     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.751060    2.939550   11.554400     1XA   0  0.15000  0.15000 UNCH H2     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.100980    4.157640    9.872110     1XA   0  0.00000  0.00000 UNCH H3     15
  42     7 1     0 0     0 0     0 0     0 0     0 0    1.735930    1.976650    8.680320     1XA   0  0.40000  0.40000 UNCH H30    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.962740    4.405860    7.465510     1XA   0  0.00000  0.00000 UNCH H4     17
  42     9 1     0 0     0 0     0 0     0 0     0 0    2.722080    6.109830    8.733930     1XA   0  0.40000  0.40000 UNCH H40    18
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.432723    5.245300    7.843530     1XA   0  0.00000  0.00000 UNCH H5     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.537540    3.024400    7.637330     1XA   0  0.00000  0.00000 UNCH H61    20
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.150002    3.221680    6.536200     1XA   0  0.00000  0.00000 UNCH H62    21
  42    13 1     0 0     0 0     0 0     0 0     0 0   -0.367345    1.194120    7.700100     1XA   0  0.40000  0.40000 UNCH H60    22
   12    [DUXTIZ,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     4 2     7 1     0 0     0 0     0 0    2.208070    1.689980    4.502010     1XA   0  0.63000  0.63000 UNCH C1      1
  25     1 1     3 1     5 1     0 0     0 0     0 0    2.946770    1.701330    3.349170     1XA   0 -0.39450 -0.39450 UNCH N1      2
  16     2 1     6 1     0 0     0 0     0 0     0 0    2.285920    1.391370    2.142620     1XA   0 -0.43550 -0.43550 UNCH O1      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.037150    1.342620    4.586290     1XA   0 -0.57000 -0.57000 UNCH O2      4
  43     2 1     0 0     0 0     0 0     0 0     0 0    3.872830    2.120410    3.299180     1XA   0  0.37000  0.37000 UNCH H1      5
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.368960    1.198310    2.432830     1XA   0  0.40000  0.40000 UNCH H2      6
   2     1 1     8 1     9 2     0 0     0 0     0 0    2.978540    2.180780    5.733120     1XA   0  0.63000  0.63000 UNCH C1B     7
  25     7 1    10 1    11 1     0 0     0 0     0 0    2.239840    2.169430    6.885970     1XA   0 -0.39450 -0.39450 UNCH N1B     8
  15     7 2     0 0     0 0     0 0     0 0     0 0    4.149460    2.528140    5.648840     1XA   0 -0.57000 -0.57000 UNCH O2B     9
  16     8 1    12 1     0 0     0 0     0 0     0 0    2.900690    2.479390    8.092520     1XA   0 -0.43550 -0.43550 UNCH O1B    10
  43     8 1     0 0     0 0     0 0     0 0     0 0    1.313780    1.750350    6.935960     1XA   0  0.37000  0.37000 UNCH H1B    11
  42    10 1     0 0     0 0     0 0     0 0     0 0    3.817650    2.672450    7.802300     1XA   0  0.40000  0.40000 UNCH H2B    12
   29    [DUXWUO,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0    5.619600    2.401590   20.201500     1XA   0 -0.37100 -0.37100 UNCH S1      1
   3     1 1     3 1     6 1    18 1     0 0     0 0    5.005990    3.829100   19.250799     1XA   0  0.67360  0.67360 UNCH C2      2
  25     2 1     4 1    12 1     0 0     0 0     0 0    5.164830    3.440510   17.851400     1XA   0 -0.29810 -0.29810 UNCH N3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    5.855350    2.268810   17.598400     1XA   0 -0.51200 -0.51200 UNCH N4      4
   2     1 1     4 2    15 1     0 0     0 0     0 0    6.163670    1.686800   18.714399     1XA   0  0.68700  0.68700 UNCH C5      5
   2     2 1     7 2    11 1     0 0     0 0     0 0    5.763690    5.093400   19.615499     1XA   0 -0.14350 -0.14350 UNCH C6      6
   2     6 2     8 1    19 1     0 0     0 0     0 0    5.134810    6.079710   20.394100     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     7 1     9 2    20 1     0 0     0 0     0 0    5.813540    7.245580   20.754499     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     8 2    10 1    21 1     0 0     0 0     0 0    7.130560    7.441690   20.346399     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     9 1    11 2    22 1     0 0     0 0     0 0    7.771320    6.473600   19.577200     1XA   0 -0.15000 -0.15000 UNCH C10    10
   2     6 1    10 2    23 1     0 0     0 0     0 0    7.094870    5.307380   19.214100     1XA   0 -0.15000 -0.15000 UNCH C11    11
   2     3 1    13 1    14 2     0 0     0 0     0 0    4.522800    4.135720   16.840099     1XA   0  0.56900  0.56900 UNCH C12    12
   3    12 1    24 1    25 1    26 1     0 0     0 0    4.778350    3.633190   15.441900     1XA   0  0.06100  0.06100 UNCH C13    13
  15    12 2     0 0     0 0     0 0     0 0     0 0    3.772450    5.088130   17.049801     1XA   0 -0.57000 -0.57000 UNCH O14    14
  49     5 1    16 2    17 1     0 0     0 0     0 0    7.055630    0.139727   18.848600     1XA   0  0.21050  0.21050 UNCH S15    15
  15    15 2     0 0     0 0     0 0     0 0     0 0    8.166540    0.377755   19.831301     1XA   0 -0.50000 -0.50000 UNCH O16    16
   3    15 1    27 1    28 1    29 1     0 0     0 0    7.778410    0.167969   17.194201     1XA   0  0.19350  0.19350 UNCH C17    17
  41     2 1     0 0     0 0     0 0     0 0     0 0    3.934260    3.952450   19.445299     1XA   0  0.00000  0.00000 UNCH H2     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.105120    5.951130   20.722300     1XA   0  0.15000  0.15000 UNCH H7     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.312710    8.002170   21.353300     1XA   0  0.15000  0.15000 UNCH H8     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.657660    8.349550   20.627800     1XA   0  0.15000  0.15000 UNCH H9     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    8.800010    6.625640   19.260500     1XA   0  0.15000  0.15000 UNCH H10    22
  41    11 1     0 0     0 0     0 0     0 0     0 0    7.619770    4.565800   18.615601     1XA   0  0.15000  0.15000 UNCH H11    23
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.327370    2.645790   15.312100     1XA   0  0.00000  0.00000 UNCH H131   24
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.852990    3.587670   15.244800     1XA   0  0.00000  0.00000 UNCH H132   25
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.328360    4.322190   14.721000     1XA   0  0.00000  0.00000 UNCH H133   26
  41    17 1     0 0     0 0     0 0     0 0     0 0    8.458820   -0.682288   17.101299     1XA   0  0.00000  0.00000 UNCH H171   27
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.991100    0.073159   16.442499     1XA   0  0.00000  0.00000 UNCH H172   28
  41    17 1     0 0     0 0     0 0     0 0     0 0    8.341820    1.092090   17.042400     1XA   0  0.00000  0.00000 UNCH H173   29
   30    [DUXXAV,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1    18 2     0 0     0 0     0 0    9.544580   15.706700    4.144950     1XA   0  0.21050  0.21050 UNCH S1      1
   3     1 1     3 1     6 1    19 1     0 0     0 0   10.738300   15.955100    5.498520     1XA   0  0.63710  0.63710 UNCH C2      2
  25     2 1     4 1    12 1     0 0     0 0     0 0   10.020100   16.752600    6.484340     1XA   0 -0.29810 -0.29810 UNCH N3      3
  25     3 1     5 2     0 0     0 0     0 0     0 0    8.858660   17.376101    6.095060     1XA   0 -0.51200 -0.51200 UNCH N4      4
   2     1 1     4 2    15 1     0 0     0 0     0 0    8.505920   16.972601    4.912600     1XA   0  0.64200  0.64200 UNCH C5      5
   2     2 1     7 2    11 1     0 0     0 0     0 0   11.998800   16.615299    4.968080     1XA   0 -0.14350 -0.14350 UNCH C6      6
   2     6 2     8 1    24 1     0 0     0 0     0 0   13.113900   15.817600    4.658210     1XA   0 -0.15000 -0.15000 UNCH C7      7
   2     7 1     9 2    23 1     0 0     0 0     0 0   14.277200   16.387501    4.137910     1XA   0 -0.15000 -0.15000 UNCH C8      8
   2     8 2    10 1    22 1     0 0     0 0     0 0   14.342500   17.760401    3.915100     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     9 1    11 2    21 1     0 0     0 0     0 0   13.246100   18.565800    4.212560     1XA   0 -0.15000 -0.15000 UNCH C10    10
   2     6 1    10 2    20 1     0 0     0 0     0 0   12.081000   17.999399    4.733490     1XA   0 -0.15000 -0.15000 UNCH C11    11
   2     3 1    13 1    14 2     0 0     0 0     0 0   10.486600   16.841801    7.786490     1XA   0  0.56900  0.56900 UNCH C12    12
   3    12 1    25 1    26 1    27 1     0 0     0 0    9.678190   17.714899    8.712300     1XA   0  0.06100  0.06100 UNCH C13    13
  15    12 2     0 0     0 0     0 0     0 0     0 0   11.486400   16.243099    8.181320     1XA   0 -0.57000 -0.57000 UNCH O14    14
  49     5 1    16 2    17 1     0 0     0 0     0 0    7.026870   17.704399    4.169220     1XA   0  0.21050  0.21050 UNCH S15    15
  15    15 2     0 0     0 0     0 0     0 0     0 0    7.300400   17.726000    2.692400     1XA   0 -0.50000 -0.50000 UNCH O16    16
   3    15 1    28 1    29 1    30 1     0 0     0 0    5.974520   16.273001    4.505520     1XA   0  0.19350  0.19350 UNCH C17    17
  15     1 2     0 0     0 0     0 0     0 0     0 0    8.805600   14.418600    4.394810     1XA   0 -0.50000 -0.50000 UNCH O18    18
  41     2 1     0 0     0 0     0 0     0 0     0 0   10.971300   14.980400    5.942710     1XA   0  0.00000  0.00000 UNCH H2     19
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.243500   18.657101    4.957510     1XA   0  0.15000  0.15000 UNCH H11    20
  41    10 1     0 0     0 0     0 0     0 0     0 0   13.299500   19.638100    4.040320     1XA   0  0.15000  0.15000 UNCH H10    21
  41     9 1     0 0     0 0     0 0     0 0     0 0   15.249800   18.203300    3.512080     1XA   0  0.15000  0.15000 UNCH H9     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   15.134600   15.759200    3.908600     1XA   0  0.15000  0.15000 UNCH H8     23
  41     7 1     0 0     0 0     0 0     0 0     0 0   13.089000   14.741700    4.825150     1XA   0  0.15000  0.15000 UNCH H7     24
  41    13 1     0 0     0 0     0 0     0 0     0 0    9.622310   18.733299    8.318190     1XA   0  0.00000  0.00000 UNCH H131   25
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.674120   17.300600    8.836920     1XA   0  0.00000  0.00000 UNCH H132   26
  41    13 1     0 0     0 0     0 0     0 0     0 0   10.163600   17.751900    9.692070     1XA   0  0.00000  0.00000 UNCH H133   27
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.960450   16.506800    4.172080     1XA   0  0.00000  0.00000 UNCH H171   28
  41    17 1     0 0     0 0     0 0     0 0     0 0    6.334020   15.399000    3.958800     1XA   0  0.00000  0.00000 UNCH H172   29
  41    17 1     0 0     0 0     0 0     0 0     0 0    5.960390   16.069201    5.578870     1XA   0  0.00000  0.00000 UNCH H173   30
   38    [DUYNOA,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     8 1     9 1    11 1     0 0     0 0    1.841040   10.677300    2.152680     1XA   0  0.55000  0.55000 UNCH C1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    1.600740   11.210400    0.846023     1XA   0 -0.56000 -0.56000 UNCH O2      2
   3     2 1     4 1    10 1    12 1     0 0     0 0    2.472090   12.316600    0.549522     1XA   0  0.55000  0.55000 UNCH C3      3
  26     3 1     5 1    13 1     0 0     0 0     0 0    3.908100   11.951200    0.640388     1XA   0 -0.54000 -0.54000 UNCH N4      4
   3     4 1     6 1     9 1    14 1     0 0     0 0    4.170080   11.326000    1.974290     1XA   0  0.54000  0.54000 UNCH C5      5
   3     5 1     7 1    21 1    22 1     0 0     0 0    3.938370   12.436700    3.041890     1XA   0  0.00000  0.00000 UNCH C6      6
   3     6 1     8 1    10 1    15 1     0 0     0 0    2.492710   12.953100    2.984180     1XA   0  0.00000  0.00000 UNCH C7      7
   3     1 1     7 1    23 1    24 1     0 0     0 0    1.570360   11.755300    3.225290     1XA   0  0.00000  0.00000 UNCH C8      8
  26     1 1     5 1    16 1     0 0     0 0     0 0    3.240380   10.185300    2.261320     1XA   0 -0.54000 -0.54000 UNCH N9      9
   3     3 1     7 1    25 1    26 1     0 0     0 0    2.212550   13.458600    1.560600     1XA   0  0.00000  0.00000 UNCH C10    10
   3     1 1    27 1    28 1    29 1     0 0     0 0    0.817316    9.549480    2.383410     1XA   0  0.00000  0.00000 UNCH C11    11
   3     3 1    30 1    31 1    32 1     0 0     0 0    2.088560   12.833000   -0.846899     1XA   0  0.00000  0.00000 UNCH C31    12
  26     4 1    17 1    18 1     0 0     0 0     0 0    4.327310   11.094200   -0.477154     1XA   0 -0.72000 -0.72000 UNCH N41    13
   3     5 1    36 1    37 1    38 1     0 0     0 0    5.646060   10.889200    2.135300     1XA   0  0.00000  0.00000 UNCH C51    14
   3     7 1    33 1    34 1    35 1     0 0     0 0    2.256370   14.052600    4.018280     1XA   0  0.00000  0.00000 UNCH C71    15
  26     9 1    19 1    20 1     0 0     0 0     0 0    3.465760    9.045140    1.331670     1XA   0 -0.72000 -0.72000 UNCH N91    16
  43    13 1     0 0     0 0     0 0     0 0     0 0    5.324340   11.229200   -0.656308     1XA   0  0.36000  0.36000 UNCH H411   17
  43    13 1     0 0     0 0     0 0     0 0     0 0    4.252740   10.114000   -0.178683     1XA   0  0.36000  0.36000 UNCH H412   18
  43    16 1     0 0     0 0     0 0     0 0     0 0    3.209110    8.173110    1.801640     1XA   0  0.36000  0.36000 UNCH H911   19
  43    16 1     0 0     0 0     0 0     0 0     0 0    2.804670    9.127690    0.546543     1XA   0  0.36000  0.36000 UNCH H912   20
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.636910   13.269600    2.877720     1XA   0  0.00000  0.00000 UNCH H61    21
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.155270   12.046300    4.046390     1XA   0  0.00000  0.00000 UNCH H62    22
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.720840   11.345200    4.232950     1XA   0  0.00000  0.00000 UNCH H81    23
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.525382   12.089200    3.165670     1XA   0  0.00000  0.00000 UNCH H82    24
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.839300   14.330600    1.330070     1XA   0  0.00000  0.00000 UNCH H101   25
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.166130   13.786500    1.494170     1XA   0  0.00000  0.00000 UNCH H102   26
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.979011    9.045600    3.342510     1XA   0  0.00000  0.00000 UNCH H111   27
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.838541    8.800520    1.584270     1XA   0  0.00000  0.00000 UNCH H112   28
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.203572    9.950560    2.376960     1XA   0  0.00000  0.00000 UNCH H113   29
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.728580   13.663200   -1.164590     1XA   0  0.00000  0.00000 UNCH H311   30
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.048750   13.181600   -0.855611     1XA   0  0.00000  0.00000 UNCH H312   31
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.139020   12.039300   -1.600950     1XA   0  0.00000  0.00000 UNCH H313   32
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.916650   14.908700    3.841680     1XA   0  0.00000  0.00000 UNCH H711   33
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.446480   13.687700    5.033610     1XA   0  0.00000  0.00000 UNCH H712   34
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.223030   14.414600    3.981740     1XA   0  0.00000  0.00000 UNCH H713   35
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.325340   11.733200    1.964910     1XA   0  0.00000  0.00000 UNCH H511   36
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.937960   10.093400    1.441940     1XA   0  0.00000  0.00000 UNCH H512   37
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.835260   10.516700    3.149410     1XA   0  0.00000  0.00000 UNCH H513   38
   47    [DUYPES,47,47,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16    10 1     9 1     0 0     0 0     0 0     0 0    9.958640   -2.376630   -0.361806     1XA   0 -0.21470 -0.21470 DUYP O4      1
  15    12 2     0 0     0 0     0 0     0 0     0 0    8.730310    1.362770   -2.084980     1XA   0 -0.57000 -0.57000 DUYP O5      2
  31     9 2     6 1     5 1     0 0     0 0     0 0   12.121600   -2.922980    0.025664     1XA   0 -0.83340 -0.83340 DUYP N1      3
  25     9 1     8 1     7 1     0 0     0 0     0 0   10.822700   -1.609310    1.604330     1XA   0 -0.83340 -0.83340 DUYP N2      4
   3     3 1    27 1    26 1    25 1     0 0     0 0   12.045700   -3.662460   -1.263520     1XA   0  0.48950  0.48950 DUYP C2      5
   3     3 1    30 1    29 1    28 1     0 0     0 0   13.393100   -3.031830    0.750163     1XA   0  0.48950  0.48950 DUYP C3      6
   3     4 1    33 1    32 1    31 1     0 0     0 0   11.850700   -1.280560    2.599430     1XA   0  0.48950  0.48950 DUYP C4      7
   3     4 1    36 1    35 1    34 1     0 0     0 0    9.452360   -1.138110    1.946550     1XA   0  0.48950  0.48950 DUYP C5      8
   2     1 1     3 2     4 1     0 0     0 0     0 0   11.018100   -2.292270    0.463332     1XA   0  0.84680  0.84680 DUYP C6      9
   2     1 1    13 1    11 2     0 0     0 0     0 0    9.626080   -1.345850   -1.240400     1XA   0  0.04830  0.04830 DUYP C7     10
   2    10 2    37 1    12 1     0 0     0 0     0 0   10.336700   -0.210788   -1.386700     1XA   0 -0.13560 -0.13560 DUYP C8     11
   2     2 2    11 1    19 1     0 0     0 0     0 0    9.868730    0.930585   -2.216850     1XA   0  0.46940  0.46940 DUYP C9     12
   2    10 1    18 1    14 2     0 0     0 0     0 0    8.420250   -1.665370   -2.026720     1XA   0  0.02840  0.02840 DUYP C10    13
   2    13 2    38 1    15 1     0 0     0 0     0 0    8.497830   -1.825070   -3.418450     1XA   0 -0.15000 -0.15000 DUYP C11    14
   2    14 1    39 1    16 2     0 0     0 0     0 0    7.360850   -2.160700   -4.156590     1XA   0 -0.15000 -0.15000 DUYP C12    15
   2    15 2    40 1    17 1     0 0     0 0     0 0    6.140000   -2.345990   -3.511730     1XA   0 -0.15000 -0.15000 DUYP C13    16
   2    16 1    41 1    18 2     0 0     0 0     0 0    6.052980   -2.195870   -2.129320     1XA   0 -0.15000 -0.15000 DUYP C14    17
   2    13 1    17 2    42 1     0 0     0 0     0 0    7.188390   -1.859920   -1.388500     1XA   0 -0.15000 -0.15000 DUYP C15    18
   2    12 1    24 1    20 2     0 0     0 0     0 0   10.849400    1.586530   -3.124130     1XA   0  0.08620  0.08620 DUYP C16    19
   2    19 2    43 1    21 1     0 0     0 0     0 0   10.530100    2.851240   -3.635830     1XA   0 -0.15000 -0.15000 DUYP C17    20
   2    20 1    44 1    22 2     0 0     0 0     0 0   11.413700    3.507920   -4.493710     1XA   0 -0.15000 -0.15000 DUYP C18    21
   2    21 2    45 1    23 1     0 0     0 0     0 0   12.616900    2.902660   -4.850890     1XA   0 -0.15000 -0.15000 DUYP C19    22
   2    22 1    46 1    24 2     0 0     0 0     0 0   12.937100    1.638910   -4.356370     1XA   0 -0.15000 -0.15000 DUYP C20    23
   2    19 1    23 2    47 1     0 0     0 0     0 0   12.056100    0.977572   -3.496260     1XA   0 -0.15000 -0.15000 DUYP C21    24
  41     5 1     0 0     0 0     0 0     0 0     0 0   11.963500   -2.946560   -2.086120     1XA   0  0.00000  0.00000 DUYP H22    25
  41     5 1     0 0     0 0     0 0     0 0     0 0   11.186200   -4.339890   -1.253540     1XA   0  0.00000  0.00000 DUYP H23    26
  41     5 1     0 0     0 0     0 0     0 0     0 0   12.943900   -4.266050   -1.422570     1XA   0  0.00000  0.00000 DUYP H24    27
  41     6 1     0 0     0 0     0 0     0 0     0 0   13.871300   -2.051610    0.803030     1XA   0  0.00000  0.00000 DUYP H31    28
  41     6 1     0 0     0 0     0 0     0 0     0 0   14.085100   -3.703570    0.232902     1XA   0  0.00000  0.00000 DUYP H32    29
  41     6 1     0 0     0 0     0 0     0 0     0 0   13.221300   -3.450870    1.743500     1XA   0  0.00000  0.00000 DUYP H33    30
  41     7 1     0 0     0 0     0 0     0 0     0 0   12.132700   -2.179650    3.151280     1XA   0  0.00000  0.00000 DUYP H41    31
  41     7 1     0 0     0 0     0 0     0 0     0 0   11.470000   -0.546522    3.317420     1XA   0  0.00000  0.00000 DUYP H42    32
  41     7 1     0 0     0 0     0 0     0 0     0 0   12.710600   -0.819884    2.110050     1XA   0  0.00000  0.00000 DUYP H43    33
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.358580   -1.012380    3.029980     1XA   0  0.00000  0.00000 DUYP H51    34
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.267620   -0.177686    1.459040     1XA   0  0.00000  0.00000 DUYP H52    35
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.705570   -1.878610    1.646320     1XA   0  0.00000  0.00000 DUYP H53    36
  41    11 1     0 0     0 0     0 0     0 0     0 0   11.255800   -0.023994   -0.845466     1XA   0  0.15000  0.15000 DUYP H8     37
  41    14 1     0 0     0 0     0 0     0 0     0 0    9.437130   -1.685370   -3.947030     1XA   0  0.15000  0.15000 DUYP H11    38
  41    15 1     0 0     0 0     0 0     0 0     0 0    7.423660   -2.270830   -5.236700     1XA   0  0.15000  0.15000 DUYP H12    39
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.253110   -2.599170   -4.088280     1XA   0  0.15000  0.15000 DUYP H13    40
  41    17 1     0 0     0 0     0 0     0 0     0 0    5.096220   -2.331750   -1.630550     1XA   0  0.15000  0.15000 DUYP H14    41
  41    18 1     0 0     0 0     0 0     0 0     0 0    7.091320   -1.736860   -0.314132     1XA   0  0.15000  0.15000 DUYP H15    42
  41    20 1     0 0     0 0     0 0     0 0     0 0    9.589480    3.332390   -3.371230     1XA   0  0.15000  0.15000 DUYP H17    43
  41    21 1     0 0     0 0     0 0     0 0     0 0   11.159400    4.489740   -4.887520     1XA   0  0.15000  0.15000 DUYP H18    44
  41    22 1     0 0     0 0     0 0     0 0     0 0   13.301300    3.414970   -5.524070     1XA   0  0.15000  0.15000 DUYP H19    45
  41    23 1     0 0     0 0     0 0     0 0     0 0   13.872300    1.168690   -4.652260     1XA   0  0.15000  0.15000 DUYP H20    46
  41    24 1     0 0     0 0     0 0     0 0     0 0   12.326600   -0.013936   -3.149370     1XA   0  0.15000  0.15000 DUYP H21    47
   35    [DUYRAQ,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     7 1     8 1     0 0     0 0     0 0    0.481408   -0.120130   11.235100     1XA   0 -0.22280 -0.22280 UNCH P1      1
  53     5 1     7 1    12 1     0 0     0 0     0 0    2.568200    1.921780   10.502000     1XA   0 -0.22280 -0.22280 UNCH P2      2
  26     1 1     4 1     5 1     0 0     0 0     0 0    2.077610   -0.388329   11.739800     1XA   0 -0.47100 -0.47100 UNCH N1      3
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.470780   -1.224030   11.297700     1XA   0  0.36000  0.36000 UNCH H1      4
  26     2 1     3 1     6 1     0 0     0 0     0 0    2.990700    0.703308   11.602600     1XA   0 -0.47100 -0.47100 UNCH N2      5
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.201690    1.094070   12.525200     1XA   0  0.36000  0.36000 UNCH H2      6
   3     1 1     2 1    16 1    17 1     0 0     0 0    0.800169    1.434490   10.292200     1XA   0  0.33380  0.33380 UNCH C1      7
   3     1 1     9 1    10 1    11 1     0 0     0 0   -0.339940    0.449954   12.832100     1XA   0  0.16690  0.16690 UNCH C2      8
   3     8 1    18 1    19 1    20 1     0 0     0 0   -0.429218   -0.760367   13.787400     1XA   0  0.00000  0.00000 UNCH C3      9
   3     8 1    21 1    22 1    23 1     0 0     0 0    0.376221    1.595300   13.559800     1XA   0  0.00000  0.00000 UNCH C4     10
   3     8 1    24 1    25 1    26 1     0 0     0 0   -1.779300    0.897016   12.497900     1XA   0  0.00000  0.00000 UNCH C5     11
   3     2 1    13 1    14 1    15 1     0 0     0 0    3.416110    1.332140    8.926040     1XA   0  0.16690  0.16690 UNCH C6     12
   3    12 1    27 1    28 1    29 1     0 0     0 0    3.115020   -0.118884    8.528480     1XA   0  0.00000  0.00000 UNCH C7     13
   3    12 1    30 1    31 1    32 1     0 0     0 0    2.984600    2.262880    7.772420     1XA   0  0.00000  0.00000 UNCH C8     14
   3    12 1    33 1    34 1    35 1     0 0     0 0    4.941610    1.484750    9.112960     1XA   0  0.00000  0.00000 UNCH C9     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.157058    2.247580   10.638500     1XA   0  0.00000  0.00000 UNCH H11    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.554406    1.276000    9.239110     1XA   0  0.00000  0.00000 UNCH H12    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.964392   -1.601900   13.330900     1XA   0  0.00000  0.00000 UNCH H31    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.964146   -0.494764   14.707000     1XA   0  0.00000  0.00000 UNCH H32    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.563292   -1.120430   14.082900     1XA   0  0.00000  0.00000 UNCH H33    20
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.466080    2.492450   12.939900     1XA   0  0.00000  0.00000 UNCH H41    21
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.378630    1.310030   13.894100     1XA   0  0.00000  0.00000 UNCH H42    22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.179651    1.888580   14.458900     1XA   0  0.00000  0.00000 UNCH H43    23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.794070    1.771830   11.838200     1XA   0  0.00000  0.00000 UNCH H51    24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.325810    1.170210   13.408500     1XA   0  0.00000  0.00000 UNCH H52    25
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.349280    0.100808   12.003700     1XA   0  0.00000  0.00000 UNCH H53    26
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.046840   -0.295548    8.370350     1XA   0  0.00000  0.00000 UNCH H71    27
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.472120   -0.834829    9.275370     1XA   0  0.00000  0.00000 UNCH H72    28
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.618680   -0.373715    7.587780     1XA   0  0.00000  0.00000 UNCH H73    29
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.208240    3.314150    7.991170     1XA   0  0.00000  0.00000 UNCH H81    30
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.910870    2.189690    7.566440     1XA   0  0.00000  0.00000 UNCH H82    31
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.509470    2.005630    6.844610     1XA   0  0.00000  0.00000 UNCH H83    32
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.220720    2.514870    9.365800     1XA   0  0.00000  0.00000 UNCH H91    33
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.477310    1.218580    8.193920     1XA   0  0.00000  0.00000 UNCH H92    34
  41    15 1     0 0     0 0     0 0     0 0     0 0    5.321810    0.833881    9.909110     1XA   0  0.00000  0.00000 UNCH H93    35
   27    [FACMIF,27,27,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     9 1    12 1     0 0     0 0     0 0    6.663510    2.223370    1.727390     1XA   0 -0.23180 -0.23180 UNCH P1      1
  15     5 2     0 0     0 0     0 0     0 0     0 0    6.439370    0.290656    4.096810     1XA   0 -0.57000 -0.57000 UNCH O1      2
  25     1 1     4 1     5 1     0 0     0 0     0 0    5.776220    2.357450    3.239870     1XA   0 -0.10000 -0.10000 UNCH N1      3
  25     3 1     7 2     0 0     0 0     0 0     0 0    4.993750    3.490090    3.413410     1XA   0 -0.51200 -0.51200 UNCH N2      4
   2     2 2     3 1     6 1     0 0     0 0     0 0    5.828110    1.355290    4.210930     1XA   0  0.56900  0.56900 UNCH C1      5
   3     5 1    15 1    16 1    17 1     0 0     0 0    5.036950    1.651620    5.462300     1XA   0  0.06100  0.06100 UNCH C2      6
   2     4 2     8 1     9 1     0 0     0 0     0 0    4.965460    4.243040    2.348070     1XA   0  0.32800  0.32800 UNCH C3      7
   3     7 1    18 1    19 1    20 1     0 0     0 0    4.186380    5.522320    2.329100     1XA   0  0.06100  0.06100 UNCH C4      8
   3     1 1     7 1    10 1    21 1     0 0     0 0    5.699980    3.801720    1.086580     1XA   0  0.22790  0.22790 UNCH C5      9
   3     9 1    11 1    14 1    22 1     0 0     0 0    4.770630    3.219300   -0.006400     1XA   0  0.13820  0.13820 UNCH C6     10
   3    10 1    12 1    23 1    24 1     0 0     0 0    4.232820    1.885600    0.541817     1XA   0  0.00000  0.00000 UNCH C7     11
   3     1 1    11 1    13 1    25 1     0 0     0 0    5.570630    1.149580    0.644564     1XA   0  0.30510  0.30510 UNCH C8     12
   2    12 1    14 2    26 1     0 0     0 0     0 0    6.147030    1.508610   -0.706695     1XA   0 -0.28820 -0.28820 UNCH C9     13
   2    10 1    13 2    27 1     0 0     0 0     0 0    5.634270    2.680000   -1.126880     1XA   0 -0.28820 -0.28820 UNCH C10    14
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.971620    1.719040    5.225700     1XA   0  0.00000  0.00000 UNCH H21    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.181540    0.841440    6.183360     1XA   0  0.00000  0.00000 UNCH H22    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.384980    2.581840    5.919700     1XA   0  0.00000  0.00000 UNCH H23    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.333010    5.417330    1.654440     1XA   0  0.00000  0.00000 UNCH H41    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.823120    5.764110    3.331420     1XA   0  0.00000  0.00000 UNCH H42    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.827810    6.333280    1.974630     1XA   0  0.00000  0.00000 UNCH H43    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.401610    4.564040    0.738059     1XA   0  0.00000  0.00000 UNCH H5     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.980450    3.893390   -0.343579     1XA   0  0.00000  0.00000 UNCH H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.696360    1.980650    1.490820     1XA   0  0.00000  0.00000 UNCH H71    23
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.554180    1.396720   -0.171135     1XA   0  0.00000  0.00000 UNCH H72    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.513740    0.084556    0.867438     1XA   0  0.00000  0.00000 UNCH H8     25
  41    13 1     0 0     0 0     0 0     0 0     0 0    6.851760    0.894610   -1.250860     1XA   0  0.15000  0.15000 UNCH H9     26
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.875920    3.191910   -2.046610     1XA   0  0.15000  0.15000 UNCH H10    27
   21    [FACREG,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     5 1    10 1    12 1     0 0     0 0    2.866880    4.874840    6.744540     1XA   0  0.52020  0.52020 UNCH C1      1
  31     1 1     3 1     4 2     0 0     0 0     0 0    2.048100    5.974950    7.389610     1XA   0  0.79980  0.79980 UNCH N1      2
  18     2 1     0 0     0 0     0 0     0 0     0 0    0.828514    5.999860    7.169540     1XA   0 -0.52000 -0.52000 UNCH O10     3
  15     2 2     0 0     0 0     0 0     0 0     0 0    2.654300    6.744390    8.147970     1XA   0 -0.52000 -0.52000 UNCH O20     4
   3     1 1     6 1     7 1    13 1     0 0     0 0    2.500970    3.554970    7.411330     1XA   0  0.28000  0.28000 UNCH C2      5
  16     5 1    14 1     0 0     0 0     0 0     0 0    3.618850    2.639460    7.426080     1XA   0 -0.68000 -0.68000 UNCH O2      6
   3     5 1     8 1     9 1    15 1     0 0     0 0    1.455230    2.995920    6.455900     1XA   0  0.28000  0.28000 UNCH C3      7
  16     7 1    16 1     0 0     0 0     0 0     0 0    1.365610    1.580170    6.539030     1XA   0 -0.68000 -0.68000 UNCH O3      8
   3     7 1    10 1    11 1    17 1     0 0     0 0    1.970920    3.479550    5.104120     1XA   0  0.28000  0.28000 UNCH C4      9
  16     1 1     9 1     0 0     0 0     0 0     0 0    2.532600    4.790920    5.341440     1XA   0 -0.56000 -0.56000 UNCH O4     10
   3     9 1    18 1    19 1    21 1     0 0     0 0    0.867256    3.551830    4.049560     1XA   0  0.28000  0.28000 UNCH C5     11
  41     1 1     0 0     0 0     0 0     0 0     0 0    3.923610    5.142060    6.844140     1XA   0  0.00000  0.00000 UNCH H1     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.135270    3.629800    8.440400     1XA   0  0.00000  0.00000 UNCH H2     13
  42     6 1     0 0     0 0     0 0     0 0     0 0    4.237200    2.929700    8.122700     1XA   0  0.40000  0.40000 UNCH H20    14
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.469378    3.421630    6.672500     1XA   0  0.00000  0.00000 UNCH H3     15
  42     8 1     0 0     0 0     0 0     0 0     0 0    2.278190    1.265940    6.711250     1XA   0  0.40000  0.40000 UNCH H30    16
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.782830    2.839850    4.735160     1XA   0  0.00000  0.00000 UNCH H4     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.171166    4.367210    4.272180     1XA   0  0.00000  0.00000 UNCH H51    18
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.318237    2.607210    3.989790     1XA   0  0.00000  0.00000 UNCH H52    19
  42    21 1     0 0     0 0     0 0     0 0     0 0    0.701542    3.953240    2.150770     1XA   0  0.40000  0.40000 UNCH H50    20
  16    11 1    20 1     0 0     0 0     0 0     0 0    1.439570    3.806950    2.766900     1XA   0 -0.68000 -0.68000 UNCH O5     21
   19    [FACYAJ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     9 2    10 1     0 0     0 0     0 0    6.034430    1.955180    7.868410     1XA   0  0.16000  0.16000 UNCH C11     1
  16     1 1     3 1     0 0     0 0     0 0     0 0    6.019780    0.822860    8.645030     1XA   0 -0.28000 -0.28000 UNCH O21     2
   2     2 1     4 2    15 1     0 0     0 0     0 0    6.091600   -0.259102    7.806710     1XA   0 -0.01000 -0.01000 UNCH C31     3
   2     3 2     5 1     9 1     0 0     0 0     0 0    6.151620    0.172595    6.508500     1XA   0  0.00000  0.00000 UNCH C311    4
   2     4 1     6 2    16 1     0 0     0 0     0 0    6.232770   -0.617171    5.367660     1XA   0 -0.15000 -0.15000 UNCH C41     5
   2     5 2     7 1    12 1     0 0     0 0     0 0    6.272520    0.232736    4.255410     1XA   0  0.08250  0.08250 UNCH C51     6
   2     6 1     8 2    13 1     0 0     0 0     0 0    6.236410    1.650410    4.285860     1XA   0  0.08250  0.08250 UNCH C61     7
   2     7 2     9 1    17 1     0 0     0 0     0 0    6.154670    2.449520    5.433400     1XA   0 -0.15000 -0.15000 UNCH C71     8
   2     1 2     4 1     8 1     0 0     0 0     0 0    6.114780    1.608730    6.544010     1XA   0  0.00000  0.00000 UNCH C711    9
   1     1 1    11 3     0 0     0 0     0 0     0 0    5.967800    3.204320    8.536290     1XA   0  0.53710  0.53710 UNCH C81    10
  24    10 3     0 0     0 0     0 0     0 0     0 0    5.914090    4.237970    9.062740     1XA   0 -0.55710 -0.55710 UNCH N91    11
  16     6 1    14 1     0 0     0 0     0 0     0 0    6.353670   -0.235850    2.971020     1XA   0 -0.36250 -0.36250 UNCH O101   12
  16     7 1    14 1     0 0     0 0     0 0     0 0    6.292200    2.177180    3.022970     1XA   0 -0.36250 -0.36250 UNCH O111   13
   3    12 1    13 1    18 1    19 1     0 0     0 0    6.365080    0.988686    2.212880     1XA   0  0.56000  0.56000 UNCH C121   14
  41     3 1     0 0     0 0     0 0     0 0     0 0    6.088710   -1.225440    8.292330     1XA   0  0.15000  0.15000 UNCH H31    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.261770   -1.693920    5.315520     1XA   0  0.15000  0.15000 UNCH H41    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.129070    3.528400    5.421970     1XA   0  0.15000  0.15000 UNCH H71    17
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.511220    0.981707    1.525850     1XA   0  0.00000  0.00000 UNCH H211   18
  41    14 1     0 0     0 0     0 0     0 0     0 0    7.287630    1.024880    1.622330     1XA   0  0.00000  0.00000 UNCH H221   19
   16    [FADMIG,16,16,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25    11 1     9 1     2 1     0 0     0 0     0 0   -1.971280    2.364180   -0.277485     1XA   0 -0.52000 -0.52000 FADM N1      1
  25     1 1    12 1     3 1     0 0     0 0     0 0   -1.046700    1.318150    0.034724     1XA   0 -0.41000 -0.41000 FADM N2      2
   2     2 1    10 2     4 1     0 0     0 0     0 0   -0.169831    1.687620    1.044200     1XA   0  0.54380  0.54380 FADM C3      3
   2     3 1     9 2     5 1     0 0     0 0     0 0   -0.670864    2.948340    1.575510     1XA   0  0.08620  0.08620 FADM C31     4
   2     4 1    13 1     6 2     0 0     0 0     0 0   -0.241388    3.715500    2.639990     1XA   0 -0.15000 -0.15000 FADM C4      5
   2     5 2    14 1     7 1     0 0     0 0     0 0   -0.950006    4.889670    2.897110     1XA   0 -0.15000 -0.15000 FADM C5      6
   2     6 1    15 1     8 2     0 0     0 0     0 0   -2.045530    5.256600    2.090480     1XA   0 -0.15000 -0.15000 FADM C6      7
   2     7 2    16 1     9 1     0 0     0 0     0 0   -2.450590    4.456400    1.012960     1XA   0 -0.15000 -0.15000 FADM C7      8
   2     1 1     4 2     8 1     0 0     0 0     0 0   -1.749510    3.292270    0.766471     1XA   0  0.10000  0.10000 FADM C71     9
  15     3 2     0 0     0 0     0 0     0 0     0 0    0.836497    1.110010    1.405790     1XA   0 -0.57000 -0.57000 FADM O9     10
  43     1 1     0 0     0 0     0 0     0 0     0 0   -2.941870    2.042220   -0.251238     1XA   0  0.40000  0.40000 FADM H1     11
  43     2 1     0 0     0 0     0 0     0 0     0 0   -0.704362    0.729902   -0.718175     1XA   0  0.37000  0.37000 FADM H2     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.607010    3.412400    3.243050     1XA   0  0.15000  0.15000 FADM H4     13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.652540    5.530480    3.724540     1XA   0  0.15000  0.15000 FADM H5     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.579820    6.180460    2.303960     1XA   0  0.15000  0.15000 FADM H6     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -3.283890    4.755210    0.386301     1XA   0  0.15000  0.15000 FADM H7     16
   23    [FADVEL,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     5 2    11 1    12 1     0 0     0 0    8.341610    2.032970    2.315780     1XA   0  1.33280  1.33280 UNCH S1      1
  49     6 1     7 2     8 2    14 1     0 0     0 0   11.244400    1.139410    0.568915     1XA   0  1.37850  1.37850 UNCH S2      2
  49     9 2    10 2    11 1    13 1     0 0     0 0    9.354470    4.353150    0.844570     1XA   0  1.33280  1.33280 UNCH S3      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    8.262330    2.876330    3.490210     1XA   0 -0.65000 -0.65000 UNCH O1      4
  15     1 2     0 0     0 0     0 0     0 0     0 0    8.722320    0.642378    2.459490     1XA   0 -0.65000 -0.65000 UNCH O2      5
  16     2 1    11 1     0 0     0 0     0 0     0 0   10.715700    2.361380    1.537160     1XA   0 -0.10070 -0.10070 UNCH O3      6
  15     2 2     0 0     0 0     0 0     0 0     0 0   11.859900    0.126115    1.400280     1XA   0 -0.65000 -0.65000 UNCH O4      7
  15     2 2     0 0     0 0     0 0     0 0     0 0   10.236600    0.814105   -0.422309     1XA   0 -0.65000 -0.65000 UNCH O5      8
  15     3 2     0 0     0 0     0 0     0 0     0 0   10.481100    4.591580   -0.040782     1XA   0 -0.65000 -0.65000 UNCH O6      9
  15     3 2     0 0     0 0     0 0     0 0     0 0    8.021250    4.734220    0.428438     1XA   0 -0.65000 -0.65000 UNCH O7     10
  25     1 1     3 1     6 1     0 0     0 0     0 0    9.358030    2.740480    1.211250     1XA   0 -0.35900 -0.35900 UNCH N1     11
   3     1 1    15 1    16 1    17 1     0 0     0 0    6.767420    2.065800    1.485030     1XA   0  0.10520  0.10520 UNCH C1     12
   3     3 1    18 1    19 1    20 1     0 0     0 0    9.720070    5.192200    2.377120     1XA   0  0.10520  0.10520 UNCH C2     13
   3     2 1    21 1    22 1    23 1     0 0     0 0   12.551100    2.029480   -0.240292     1XA   0  0.10520  0.10520 UNCH C3     14
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.881360    1.628710    0.491387     1XA   0  0.00000  0.00000 UNCH H1     15
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.070760    1.462320    2.071980     1XA   0  0.00000  0.00000 UNCH H2     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.397820    3.089210    1.432330     1XA   0  0.00000  0.00000 UNCH H3     17
  41    13 1     0 0     0 0     0 0     0 0     0 0   10.577100    4.718130    2.857510     1XA   0  0.00000  0.00000 UNCH H4     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    9.973400    6.226400    2.129460     1XA   0  0.00000  0.00000 UNCH H5     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.841130    5.192110    3.020360     1XA   0  0.00000  0.00000 UNCH H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0   12.122900    2.798910   -0.881919     1XA   0  0.00000  0.00000 UNCH H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0   13.113800    1.318520   -0.849558     1XA   0  0.00000  0.00000 UNCH H8     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   13.204900    2.466390    0.516698     1XA   0  0.00000  0.00000 UNCH H9     23
   23    [FADVUB,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     4 1     3 2     2 2     0 0     0 0    3.643030    9.336410   15.966800     1XA   0  1.02910  1.02910 FADV S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.501830   10.231800   15.934100     1XA   0 -0.65000 -0.65000 FADV O1      2
  25     1 2    12 1     0 0     0 0     0 0     0 0    3.632570    7.947230   15.296100     1XA   0 -0.98950 -0.98950 FADV N1      3
   3     1 1    15 1    14 1    13 1     0 0     0 0    5.052490   10.219100   15.327300     1XA   0  0.10520  0.10520 FADV C1      4
   3     1 1    17 1    16 1     6 1     0 0     0 0    4.063580    9.082150   17.687099     1XA   0  0.10520  0.10520 FADV C2      5
   3     5 1    19 1    18 1     7 1     0 0     0 0    3.822940   10.335500   18.533501     1XA   0  0.00000  0.00000 FADV C3      6
   3     6 1    20 1     9 1     8 1     0 0     0 0    4.701420   10.363900   19.773701     1XA   0  0.39700  0.39700 FADV C4      7
  32     7 1    23 1    22 1    21 1     0 0     0 0    4.103290   11.332200   20.781601     1XA   0 -0.85300 -0.85300 FADV N2      8
   2     7 1    11 1    10 2     0 0     0 0     0 0    6.161060   10.834000   19.474899     1XA   0  0.90600  0.90600 FADV C5      9
  15     9 2     0 0     0 0     0 0     0 0     0 0    6.667620   10.490400   18.386400     1XA   0 -0.90000 -0.90000 FADV O2     10
  18     9 1     0 0     0 0     0 0     0 0     0 0    6.556480   11.589200   20.421400     1XA   0 -0.90000 -0.90000 FADV O3     11
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.804190    7.410850   15.558800     1XA   0  0.40000  0.40000 FADV H1     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.948850    9.611330   15.464000     1XA   0  0.00000  0.00000 FADV H2     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.148760   11.168200   15.856900     1XA   0  0.00000  0.00000 FADV H3     14
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.882380   10.409600   14.265300     1XA   0  0.00000  0.00000 FADV H4     15
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.094570    8.721050   17.713800     1XA   0  0.00000  0.00000 FADV H5     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.424170    8.271650   18.055300     1XA   0  0.00000  0.00000 FADV H6     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.005850   11.243100   17.945400     1XA   0  0.00000  0.00000 FADV H7     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.761870   10.361600   18.813400     1XA   0  0.00000  0.00000 FADV H8     19
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.734490    9.395090   20.283100     1XA   0  0.00000  0.00000 FADV H9     20
  44     8 1     0 0     0 0     0 0     0 0     0 0    4.980830   11.705400   21.227400     1XA   0  0.45000  0.45000 FADV H10    21
  44     8 1     0 0     0 0     0 0     0 0     0 0    3.515020   10.912500   21.499500     1XA   0  0.45000  0.45000 FADV H11    22
  44     8 1     0 0     0 0     0 0     0 0     0 0    3.686420   12.153700   20.336700     1XA   0  0.45000  0.45000 FADV H12    23
   41    [FAGBUK,41,41,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53    23 1    22 2     5 1     2 1     0 0     0 0    5.026430    6.195470    7.599370     1XA   0  1.13400  1.13400 FAGB P1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0    4.142730    5.446200    8.580120     1XA   0 -0.95000 -0.95000 FAGB O1      2
  31     7 1     6 1     5 2     0 0     0 0     0 0    5.451100    8.187610    9.596260     1XA   0 -0.83340 -0.83340 FAGB N1      3
  25     9 1     8 1     5 1     0 0     0 0     0 0    7.458170    7.274660    8.585100     1XA   0 -0.83340 -0.83340 FAGB N2      4
   2     1 1     3 2     4 1     0 0     0 0     0 0    6.094690    7.365330    8.706960     1XA   0  0.59180  0.59180 FAGB C1      5
   3     3 1    12 1    11 1    10 1     0 0     0 0    3.979240    8.111070    9.746640     1XA   0  0.48950  0.48950 FAGB C2      6
   3     3 1    15 1    14 1    13 1     0 0     0 0    6.119370    8.927150   10.680400     1XA   0  0.48950  0.48950 FAGB C3      7
   3     4 1    18 1    17 1    16 1     0 0     0 0    8.060580    6.053300    7.975690     1XA   0  0.48950  0.48950 FAGB C4      8
   3     4 1    21 1    20 1    19 1     0 0     0 0    8.449010    8.255730    9.043730     1XA   0  0.48950  0.48950 FAGB C5      9
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.618300    8.951190   10.349800     1XA   0  0.00000  0.00000 FAGB H21    10
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.705690    7.184930   10.255700     1XA   0  0.00000  0.00000 FAGB H22    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.494120    8.210540    8.781650     1XA   0  0.00000  0.00000 FAGB H23    12
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.406770    9.189620   11.469600     1XA   0  0.00000  0.00000 FAGB H31    13
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.537550    9.857120   10.290500     1XA   0  0.00000  0.00000 FAGB H32    14
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.878630    8.300010   11.151300     1XA   0  0.00000  0.00000 FAGB H33    15
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.080250    5.928120    8.358340     1XA   0  0.00000  0.00000 FAGB H41    16
  41     8 1     0 0     0 0     0 0     0 0     0 0    8.127140    6.175760    6.892850     1XA   0  0.00000  0.00000 FAGB H42    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.513530    5.161840    8.291610     1XA   0  0.00000  0.00000 FAGB H43    18
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.063090    9.269160    8.920670     1XA   0  0.00000  0.00000 FAGB H51    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    9.347770    8.192430    8.420140     1XA   0  0.00000  0.00000 FAGB H52    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.733700    8.049370   10.077500     1XA   0  0.00000  0.00000 FAGB H53    21
  15     1 2     0 0     0 0     0 0     0 0     0 0    5.910170    5.446560    6.618390     1XA   0 -0.95000 -0.95000 FAGB O1A    22
   2     1 1    25 1    24 2     0 0     0 0     0 0    3.958090    7.365610    6.492150     1XA   0  0.59180  0.59180 FAGB C1A    23
  31    23 2    27 1    26 1     0 0     0 0     0 0    4.601630    8.188210    5.603110     1XA   0 -0.83340 -0.83340 FAGB N1A    24
  25    23 1    29 1    28 1     0 0     0 0     0 0    2.594610    7.274820    6.613980     1XA   0 -0.83340 -0.83340 FAGB N2A    25
   3    24 1    32 1    31 1    30 1     0 0     0 0    6.073490    8.111800    5.452700     1XA   0  0.48950  0.48950 FAGB C2A    26
   3    24 1    35 1    34 1    33 1     0 0     0 0    3.933310    8.928040    4.519220     1XA   0  0.48950  0.48950 FAGB C3A    27
   3    25 1    38 1    37 1    36 1     0 0     0 0    1.992280    6.053230    7.223010     1XA   0  0.48950  0.48950 FAGB C4A    28
   3    25 1    41 1    40 1    39 1     0 0     0 0    1.603710    8.255970    6.155660     1XA   0  0.48950  0.48950 FAGB C5A    29
  41    26 1     0 0     0 0     0 0     0 0     0 0    6.434380    8.952140    4.849820     1XA   0  0.00000  0.00000 FAGB H21A   30
  41    26 1     0 0     0 0     0 0     0 0     0 0    6.347100    7.185850    4.943390     1XA   0  0.00000  0.00000 FAGB H22A   31
  41    26 1     0 0     0 0     0 0     0 0     0 0    6.558600    8.211000    6.417730     1XA   0  0.00000  0.00000 FAGB H23A   32
  41    27 1     0 0     0 0     0 0     0 0     0 0    4.645890    9.190810    3.730060     1XA   0  0.00000  0.00000 FAGB H31A   33
  41    27 1     0 0     0 0     0 0     0 0     0 0    3.515070    9.857870    4.909370     1XA   0  0.00000  0.00000 FAGB H32A   34
  41    27 1     0 0     0 0     0 0     0 0     0 0    3.174080    8.301000    4.048060     1XA   0  0.00000  0.00000 FAGB H33A   35
  41    28 1     0 0     0 0     0 0     0 0     0 0    0.972622    5.928100    6.840320     1XA   0  0.00000  0.00000 FAGB H41A   36
  41    28 1     0 0     0 0     0 0     0 0     0 0    1.925710    6.175350    8.305890     1XA   0  0.00000  0.00000 FAGB H42A   37
  41    28 1     0 0     0 0     0 0     0 0     0 0    2.539390    5.161900    6.906810     1XA   0  0.00000  0.00000 FAGB H43A   38
  41    29 1     0 0     0 0     0 0     0 0     0 0    1.989570    9.269380    6.279030     1XA   0  0.00000  0.00000 FAGB H51A   39
  41    29 1     0 0     0 0     0 0     0 0     0 0    0.704961    8.192410    6.779230     1XA   0  0.00000  0.00000 FAGB H52A   40
  41    29 1     0 0     0 0     0 0     0 0     0 0    1.319030    8.049920    5.121840     1XA   0  0.00000  0.00000 FAGB H53A   41
   26    [FAGCOF,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 2     4 2     5 1    15 1     0 0     0 0    3.185800    4.863700    1.688120     1XA   0  1.33280  1.33280 UNCH S1      1
  15     6 2     0 0     0 0     0 0     0 0     0 0    3.410250    2.997360    4.220330     1XA   0 -0.57000 -0.57000 UNCH O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    1.889930    5.191600    2.242920     1XA   0 -0.65000 -0.65000 UNCH O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.774820    5.694530    0.658035     1XA   0 -0.65000 -0.65000 UNCH O3      4
  25     1 1     6 1     8 1     0 0     0 0     0 0    4.277900    4.782720    2.943470     1XA   0 -0.68130 -0.68130 UNCH N1      5
   2     2 2     5 1     7 1     0 0     0 0     0 0    4.018880    4.033640    4.098820     1XA   0  0.75330  0.75330 UNCH C2      6
   3     6 1     8 1    16 1    17 1     0 0     0 0    4.761190    5.048470    4.995440     1XA   0  0.05300  0.05300 UNCH C3      7
   3     5 1     7 1     9 1    18 1     0 0     0 0    4.782610    5.947620    3.733880     1XA   0  0.41500  0.41500 UNCH C4      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    6.183750    6.575830    3.331690     1XA   0 -0.10800 -0.10800 UNCH C5      9
   2     9 2    11 1    19 1     0 0     0 0     0 0    6.837690    7.489700    4.186610     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 1    12 2    20 1     0 0     0 0     0 0    8.074890    8.057170    3.866620     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2    11 2    13 1    21 1     0 0     0 0     0 0    8.699780    7.728850    2.669790     1XA   0 -0.15000 -0.15000 UNCH C8     12
   2    12 1    14 2    22 1     0 0     0 0     0 0    8.085610    6.838460    1.797150     1XA   0 -0.15000 -0.15000 UNCH C9     13
   2     9 1    13 2    23 1     0 0     0 0     0 0    6.848670    6.274690    2.126320     1XA   0 -0.15000 -0.15000 UNCH C10    14
   3     1 1    24 1    25 1    26 1     0 0     0 0    3.155430    3.191490    1.074330     1XA   0  0.10520  0.10520 UNCH C12    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.727180    4.680190    5.351600     1XA   0  0.00000  0.00000 UNCH H31    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.168630    5.430810    5.829500     1XA   0  0.00000  0.00000 UNCH H32    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    4.009600    6.729630    3.785620     1XA   0  0.00000  0.00000 UNCH H4     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.367900    7.770800    5.128110     1XA   0  0.15000  0.15000 UNCH H6     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    8.545510    8.758360    4.551050     1XA   0  0.15000  0.15000 UNCH H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.659000    8.170430    2.413570     1XA   0  0.15000  0.15000 UNCH H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.561600    6.583730    0.853517     1XA   0  0.15000  0.15000 UNCH H9     22
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.390350    5.590710    1.413920     1XA   0  0.15000  0.15000 UNCH H10    23
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.549850    3.183240    0.164973     1XA   0  0.00000  0.00000 UNCH H121   24
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.703080    2.533560    1.816140     1XA   0  0.00000  0.00000 UNCH H122   25
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.175590    2.883210    0.838215     1XA   0  0.00000  0.00000 UNCH H123   26
   14    [FAGLII,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     2 1     0 0     0 0     0 0     0 0     0 0    2.427940    1.760540   -0.158199     1XA   0 -0.21120 -0.21120 UNCH CL1     1
  53     1 1     3 1     4 1     0 0     0 0     0 0    1.270400    3.333030   -0.941382     1XA   0  0.41320  0.41320 UNCH P1      2
  16     2 1     5 1     0 0     0 0     0 0     0 0   -0.052591    3.188860    0.021368     1XA   0 -0.18350 -0.18350 UNCH O1      3
  16     2 1    10 1     0 0     0 0     0 0     0 0    1.931190    4.584740   -0.107957     1XA   0 -0.18350 -0.18350 UNCH O2      4
   2     3 1     6 2    10 1     0 0     0 0     0 0   -0.016440    4.135350    1.007320     1XA   0  0.08250  0.08250 UNCH C1      5
   2     5 2     7 1    11 1     0 0     0 0     0 0   -0.968133    4.316890    1.988350     1XA   0 -0.15000 -0.15000 UNCH C2      6
   2     6 1     8 2    12 1     0 0     0 0     0 0   -0.753447    5.341270    2.915240     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 2     9 1    13 1     0 0     0 0     0 0    0.396615    6.150510    2.840270     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    1.349170    5.947450    1.837290     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     4 1     5 1     9 2     0 0     0 0     0 0    1.116490    4.932530    0.933467     1XA   0  0.08250  0.08250 UNCH C6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.848390    3.686420    2.039930     1XA   0  0.15000  0.15000 UNCH H2     11
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.480860    5.514720    3.705500     1XA   0  0.15000  0.15000 UNCH H3     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.545419    6.940510    3.573400     1XA   0  0.15000  0.15000 UNCH H4     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.239320    6.562720    1.773450     1XA   0  0.15000  0.15000 UNCH H5     14
    8    [FAGVEO,8,8,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     5 2     0 0     0 0     0 0     0 0     0 0    6.093270    6.543310    3.322710     1XA   0 -0.57000 -0.57000 CHGB O1      1
  15     6 2     0 0     0 0     0 0     0 0     0 0    5.548220    6.790140    6.454260     1XA   0 -0.57000 -0.57000 CHGB O2      2
  15     7 2     0 0     0 0     0 0     0 0     0 0    4.555520    3.761140    6.520230     1XA   0 -0.57000 -0.57000 CHGB O3      3
  15     8 2     0 0     0 0     0 0     0 0     0 0    5.100570    3.514310    3.388670     1XA   0 -0.57000 -0.57000 CHGB O4      4
   2     1 2     6 1     8 1     0 0     0 0     0 0    5.687800    5.809720    4.165820     1XA   0  0.57000  0.57000 CHGB C1      5
   2     2 2     5 1     7 1     0 0     0 0     0 0    5.430190    5.926380    5.645930     1XA   0  0.57000  0.57000 CHGB C2      6
   2     3 2     6 1     8 1     0 0     0 0     0 0    4.960990    4.494740    5.677110     1XA   0  0.57000  0.57000 CHGB C3      7
   2     4 2     5 1     7 1     0 0     0 0     0 0    5.218610    4.378070    4.197000     1XA   0  0.57000  0.57000 CHGB C4      8
   12    [FAGZOC,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     6 1     0 0     0 0     0 0     0 0     0 0   -0.379614    1.347090    5.688170     1XA   0 -0.11000 -0.11000 FAGZ BR1     1
  18     4 1     0 0     0 0     0 0     0 0     0 0    1.354220    1.281610    8.442840     1XA   0 -0.85000 -0.85000 FAGZ O1      2
  15     5 2     0 0     0 0     0 0     0 0     0 0   -2.938720    0.135716    6.840690     1XA   0 -0.57000 -0.57000 FAGZ O2      3
   2     2 1     6 2     7 1     0 0     0 0     0 0    0.106320    1.032660    8.481640     1XA   0 -0.13560 -0.13560 FAGZ C1      4
   2     3 2     6 1     8 1     0 0     0 0     0 0   -2.270070    0.662980    7.736400     1XA   0  0.54120  0.54120 FAGZ C2      5
   2     1 1     4 2     5 1     0 0     0 0     0 0   -0.825020    1.001480    7.500270     1XA   0  0.12440  0.12440 FAGZ C3      6
   2     4 1     9 2    10 1     0 0     0 0     0 0   -0.480516    0.663289    9.843460     1XA   0  0.54120  0.54120 FAGZ C2M     7
   2     5 1    10 2    11 1     0 0     0 0     0 0   -2.856940    1.032580    9.098140     1XA   0 -0.13560 -0.13560 FAGZ C1M     8
  15     7 2     0 0     0 0     0 0     0 0     0 0    0.188191    0.136278   10.739300     1XA   0 -0.57000 -0.57000 FAGZ O2M     9
   2     7 1     8 2    12 1     0 0     0 0     0 0   -1.925600    1.001700   10.079500     1XA   0  0.12440  0.12440 FAGZ C3M    10
  18     8 1     0 0     0 0     0 0     0 0     0 0   -4.104860    1.281410    9.136890     1XA   0 -0.85000 -0.85000 FAGZ O1M    11
  58    10 1     0 0     0 0     0 0     0 0     0 0   -2.371040    1.347650   11.891500     1XA   0 -0.11000 -0.11000 FAGZ BR1M   12
   29    [FAHPUZ,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     3 2     4 1    17 1     0 0     0 0    4.257830    2.407480   12.728400     1XA   0  1.33280  1.33280 FAHN S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    5.401040    3.149230   12.239800     1XA   0 -0.65000 -0.65000 FAHN O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.434920    1.057280   13.234700     1XA   0 -0.65000 -0.65000 FAHN O2      3
  25     1 1     5 1    12 1     0 0     0 0     0 0    3.037460    2.351760   11.574800     1XA   0 -0.69270 -0.69270 FAHN N1      4
   2     4 1     6 2    10 1     0 0     0 0     0 0    2.888880    3.422750   10.642100     1XA   0  0.19900  0.19900 FAHN C1      5
   2     5 2     7 1    18 1     0 0     0 0     0 0    3.845690    3.921330    9.776530     1XA   0 -0.15000 -0.15000 FAHN C2      6
   2     6 1     8 2    19 1     0 0     0 0     0 0    3.468620    4.920990    8.876110     1XA   0 -0.15000 -0.15000 FAHN C3      7
   2     7 2     9 1    20 1     0 0     0 0     0 0    2.147260    5.392010    8.843710     1XA   0 -0.15000 -0.15000 FAHN C4      8
   2     8 1    10 2    21 1     0 0     0 0     0 0    1.185630    4.869580    9.710910     1XA   0 -0.15000 -0.15000 FAHN C5      9
   2     5 1     9 2    11 1     0 0     0 0     0 0    1.571130    3.877460   10.602200     1XA   0 -0.14350 -0.14350 FAHN C6     10
   3    10 1    12 1    13 1    22 1     0 0     0 0    0.740920    3.207130   11.660300     1XA   0  0.28170  0.28170 FAHN C7     11
   3     4 1    11 1    16 1    23 1     0 0     0 0    1.677510    2.000630   12.068300     1XA   0  0.62570  0.62570 FAHN C8     12
   2    11 1    14 2    24 1     0 0     0 0     0 0    0.462100    4.159000   12.805700     1XA   0 -0.28820 -0.28820 FAHN C9     13
   2    13 2    15 1    25 1     0 0     0 0     0 0    1.069570    4.008730   13.994800     1XA   0 -0.28820 -0.28820 FAHN C10    14
   3    14 1    16 1    17 1    26 1     0 0     0 0    2.038210    2.877290   14.261100     1XA   0  0.40820  0.40820 FAHN C11    15
  26    12 1    15 1    29 1     0 0     0 0     0 0    1.619770    1.698520   13.494800     1XA   0 -0.90000 -0.90000 FAHN N2     16
   3     1 1    15 1    27 1    28 1     0 0     0 0    3.480490    3.340070   14.028500     1XA   0  0.10520  0.10520 FAHN C12    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    4.862470    3.541590    9.777730     1XA   0  0.15000  0.15000 FAHN H2     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.205410    5.331020    8.188970     1XA   0  0.15000  0.15000 FAHN H3     19
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.872130    6.170440    8.135290     1XA   0  0.15000  0.15000 FAHN H4     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.165343    5.239770    9.688110     1XA   0  0.15000  0.15000 FAHN H5     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.203570    2.822150   11.259900     1XA   0  0.00000  0.00000 FAHN H7     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.357930    1.107540   11.514500     1XA   0  0.00000  0.00000 FAHN H8     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.230976    4.978180   12.639700     1XA   0  0.15000  0.15000 FAHN H9     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.881448    4.717950   14.796800     1XA   0  0.15000  0.15000 FAHN H10    25
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.926880    2.621800   15.322300     1XA   0  0.00000  0.00000 FAHN H11    26
  41    17 1     0 0     0 0     0 0     0 0     0 0    3.554440    4.398530   13.756300     1XA   0  0.00000  0.00000 FAHN H121   27
  41    17 1     0 0     0 0     0 0     0 0     0 0    4.088480    3.171590   14.924200     1XA   0  0.00000  0.00000 FAHN H122   28
  43    16 1     0 0     0 0     0 0     0 0     0 0    2.248270    0.911075   13.680000     1XA   0  0.36000  0.36000 FAHN H13    29
   26    [FAHSUC,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     6 2     2 1     0 0     0 0     0 0     0 0    1.658010    4.193500    0.002872     1XA   0 -0.62000 -0.62000 FAHS N1      1
   2     1 1    21 1     3 2     0 0     0 0     0 0    1.294470    5.498990    0.003106     1XA   0  0.52100  0.52100 FAHS C2      2
  31     2 2    12 1     4 1     0 0     0 0     0 0    2.140710    6.549750    0.015903     1XA   0 -0.21000 -0.21000 FAHS N3      3
   2     3 1     9 1     5 2     0 0     0 0     0 0    3.453820    6.265890    0.022004     1XA   0  0.47800  0.47800 FAHS C4      4
   2     4 2     7 1     6 1     0 0     0 0     0 0    3.873500    4.933610    0.022210     1XA   0  0.11700  0.11700 FAHS C5      5
   2     1 2     5 1    13 1     0 0     0 0     0 0    2.968400    3.897620    0.022354     1XA   0  0.41000  0.41000 FAHS C6      6
  25     5 1    20 1     8 1     0 0     0 0     0 0    5.264060    4.895080    0.001120     1XA   0 -0.54700 -0.54700 FAHS N7      7
   2     7 1    10 2     9 1     0 0     0 0     0 0    5.748330    6.202520   -0.014303     1XA   0  0.69000  0.69000 FAHS C8      8
  25     4 1     8 1    11 1     0 0     0 0     0 0    4.621030    7.053310    0.013830     1XA   0 -0.47710 -0.47710 FAHS N9      9
  15     8 2     0 0     0 0     0 0     0 0     0 0    6.919110    6.527910   -0.050303     1XA   0 -0.57000 -0.57000 FAHS O10    10
   3     9 1    24 1    22 1    19 1     0 0     0 0    4.720790    8.482890   -0.014296     1XA   0  0.30010  0.30010 FAHS C11    11
   3     3 1    25 1    17 1    15 1     0 0     0 0    1.618070    7.910310    0.010786     1XA   0  0.48800  0.48800 FAHS C12    12
  25     6 1    23 1    14 1     0 0     0 0     0 0    3.414510    2.577040   -0.032004     1XA   0 -0.86910 -0.86910 FAHS N13    13
   3    13 1    26 1    18 1    16 1     0 0     0 0    2.378980    1.552310   -0.014615     1XA   0  0.36910  0.36910 FAHS C14    14
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.969240    8.415950    0.912696     1XA   0  0.00000  0.00000 FAHS H1     15
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.850970    0.566846   -0.079348     1XA   0  0.00000  0.00000 FAHS H2     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.525017    7.893270    0.013852     1XA   0  0.00000  0.00000 FAHS H3     17
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.800410    1.586720    0.914794     1XA   0  0.00000  0.00000 FAHS H4     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.231920    8.899860    0.869555     1XA   0  0.00000  0.00000 FAHS H5     19
  43     7 1     0 0     0 0     0 0     0 0     0 0    5.851160    4.074020   -0.062424     1XA   0  0.37000  0.37000 FAHS H6     20
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.224400    5.693920   -0.011111     1XA   0  0.15000  0.15000 FAHS H7     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.768670    8.796540   -0.010680     1XA   0  0.00000  0.00000 FAHS H8     22
  43    13 1     0 0     0 0     0 0     0 0     0 0    4.127870    2.395180    0.670964     1XA   0  0.40000  0.40000 FAHS H9     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.249800    8.862050   -0.924711     1XA   0  0.00000  0.00000 FAHS H5L    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.965670    8.408140   -0.896810     1XA   0  0.00000  0.00000 FAHS H1L    25
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.704550    1.651660   -0.871910     1XA   0  0.00000  0.00000 FAHS H4L    26
   23    [FAHYUI,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49    11 1    10 1     0 0     0 0     0 0     0 0    2.698490    3.313990    6.029970     1XA   0 -0.37100 -0.37100 FAHY S1      1
  18     3 1     0 0     0 0     0 0     0 0     0 0    1.027430    2.560220    8.188690     1XA   0 -0.63300 -0.63300 FAHY O1      2
  31     2 1    12 1    10 2     0 0     0 0     0 0    1.545770    3.722260    8.335230     1XA   0  0.53000  0.53000 FAHY N1      3
   2    10 1     9 1     5 2     0 0     0 0     0 0    2.913020    5.616080    7.540410     1XA   0  0.08620  0.08620 FAHY C1      4
   2     4 2    13 1     6 1     0 0     0 0     0 0    4.288330    5.748100    7.745640     1XA   0 -0.15000 -0.15000 FAHY C2      5
   2     5 1    14 1     7 2     0 0     0 0     0 0    4.845970    7.021360    7.858820     1XA   0 -0.15000 -0.15000 FAHY C3      6
   2     6 2    15 1     8 1     0 0     0 0     0 0    4.032560    8.151690    7.761260     1XA   0 -0.15000 -0.15000 FAHY C4      7
   2     7 1    16 1     9 2     0 0     0 0     0 0    2.660210    8.013940    7.545130     1XA   0 -0.15000 -0.15000 FAHY C5      8
   2     4 1     8 2    17 1     0 0     0 0     0 0    2.095280    6.743720    7.431020     1XA   0 -0.15000 -0.15000 FAHY C6      9
   2     1 1     3 2     4 1     0 0     0 0     0 0    2.327630    4.283870    7.428070     1XA   0  0.05880  0.05880 FAHY C7     10
   3     1 1    20 1    19 1    18 1     0 0     0 0    1.144240    3.470600    5.121270     1XA   0  0.23000  0.23000 FAHY C8     11
   3     3 1    23 1    22 1    21 1     0 0     0 0    1.208720    4.411330    9.602280     1XA   0  0.09900  0.09900 FAHY C9     12
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.927180    4.870810    7.815600     1XA   0  0.15000  0.15000 FAHY H2     13
  41     6 1     0 0     0 0     0 0     0 0     0 0    5.915820    7.133690    8.017790     1XA   0  0.15000  0.15000 FAHY H3     14
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.471530    9.143290    7.845880     1XA   0  0.15000  0.15000 FAHY H4     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.034130    8.898880    7.459000     1XA   0  0.15000  0.15000 FAHY H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.028750    6.646340    7.246570     1XA   0  0.15000  0.15000 FAHY H6     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.916377    4.524210    4.937960     1XA   0  0.00000  0.00000 FAHY H81    18
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.316516    3.014930    5.669830     1XA   0  0.00000  0.00000 FAHY H82    19
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.239360    2.963620    4.157360     1XA   0  0.00000  0.00000 FAHY H83    20
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.729293    3.697600   10.278400     1XA   0  0.00000  0.00000 FAHY H91    21
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.514419    5.224930    9.382050     1XA   0  0.00000  0.00000 FAHY H92    22
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.125180    4.780840   10.068100     1XA   0  0.00000  0.00000 FAHY H93    23
   25    [FAHZET,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     4 2     5 2     6 1     0 0     0 0    3.777010    1.417360   10.042700     1XA   0  1.62170  1.62170 UNCH S1      1
  16     1 1     7 1     0 0     0 0     0 0     0 0    3.911410    0.325544    8.853220     1XA   0 -0.26040 -0.26040 UNCH O1      2
  15     9 2     0 0     0 0     0 0     0 0     0 0    3.107050   -1.295460   12.564400     1XA   0 -0.57000 -0.57000 UNCH O2      3
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.456910    2.005310    9.981810     1XA   0 -0.65000 -0.65000 UNCH O3      4
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.962080    2.245010   10.050000     1XA   0 -0.65000 -0.65000 UNCH O4      5
  25     1 1     9 1    22 1     0 0     0 0     0 0    3.829580    0.506398   11.411400     1XA   0 -0.79430 -0.79430 UNCH N1      6
   2     2 1     8 2    11 1     0 0     0 0     0 0    3.416930   -0.950258    9.012080     1XA   0  0.04830  0.04830 UNCH C1      7
   2     7 2     9 1    10 1     0 0     0 0     0 0    3.102800   -1.515520   10.195700     1XA   0 -0.12380 -0.12380 UNCH C2      8
   2     3 2     6 1     8 1     0 0     0 0     0 0    3.325730   -0.784370   11.476800     1XA   0  0.79190  0.79190 UNCH C3      9
   3     8 1    23 1    24 1    25 1     0 0     0 0    2.529020   -2.894580   10.379500     1XA   0  0.13820  0.13820 UNCH C4     10
   2     7 1    12 2    16 1     0 0     0 0     0 0    3.271750   -1.648190    7.728500     1XA   0  0.02840  0.02840 UNCH C5     11
   2    11 2    13 1    17 1     0 0     0 0     0 0    2.191520   -1.348650    6.889040     1XA   0 -0.15000 -0.15000 UNCH C6     12
   2    12 1    14 2    18 1     0 0     0 0     0 0    2.047090   -2.009010    5.667620     1XA   0 -0.15000 -0.15000 UNCH C7     13
   2    13 2    15 1    19 1     0 0     0 0     0 0    2.981690   -2.967250    5.277280     1XA   0 -0.15000 -0.15000 UNCH C8     14
   2    14 1    16 2    20 1     0 0     0 0     0 0    4.063760   -3.265110    6.104650     1XA   0 -0.15000 -0.15000 UNCH C9     15
   2    11 1    15 2    21 1     0 0     0 0     0 0    4.211180   -2.606600    7.326810     1XA   0 -0.15000 -0.15000 UNCH C10    16
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.457550   -0.599424    7.178610     1XA   0  0.15000  0.15000 UNCH H1     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.207150   -1.773250    5.018780     1XA   0  0.15000  0.15000 UNCH H2     18
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.869250   -3.478780    4.324420     1XA   0  0.15000  0.15000 UNCH H3     19
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.795120   -4.007710    5.795390     1XA   0  0.15000  0.15000 UNCH H4     20
  41    16 1     0 0     0 0     0 0     0 0     0 0    5.064500   -2.843700    7.958020     1XA   0  0.15000  0.15000 UNCH H5     21
  43     6 1     0 0     0 0     0 0     0 0     0 0    3.905950    1.025800   12.278200     1XA   0  0.42000  0.42000 UNCH H6     22
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.281450   -3.391660    9.437800     1XA   0  0.00000  0.00000 UNCH H7     23
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.241060   -3.533440   10.912800     1XA   0  0.00000  0.00000 UNCH H8     24
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.602200   -2.846380   10.961900     1XA   0  0.00000  0.00000 UNCH H9     25
   18    [FAJWIW,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     7 1    10 1     0 0     0 0     0 0     0 0    2.824900    5.825680    5.055300     1XA   0 -0.43000 -0.43000 UNCH O1      1
  15     8 2     0 0     0 0     0 0     0 0     0 0    7.106700    5.382130    3.482890     1XA   0 -0.57000 -0.57000 UNCH O2      2
  16     9 1    11 1     0 0     0 0     0 0     0 0    4.176380    2.079480    2.832800     1XA   0 -0.43000 -0.43000 UNCH O3      3
  25     8 1    11 1    12 1     0 0     0 0     0 0    5.609900    3.759080    3.181430     1XA   0 -0.49000 -0.49000 UNCH N1      4
  25     8 1    10 2     0 0     0 0     0 0     0 0    5.013780    5.705560    4.302510     1XA   0 -0.66100 -0.66100 UNCH N3      5
  25    10 1    11 2     0 0     0 0     0 0     0 0    3.451720    3.975310    3.970470     1XA   0 -0.66100 -0.66100 UNCH N5      6
   3     1 1    13 1    14 1    15 1     0 0     0 0    3.118330    7.121980    5.582600     1XA   0  0.28000  0.28000 UNCH C1      7
   2     2 2     4 1     5 1     0 0     0 0     0 0    5.960770    4.977880    3.653390     1XA   0  0.84100  0.84100 UNCH C2      8
   3     3 1    16 1    17 1    18 1     0 0     0 0    2.864900    1.523050    2.983040     1XA   0  0.28000  0.28000 UNCH C3      9
   2     1 1     5 2     6 1     0 0     0 0     0 0    3.844000    5.190780    4.427680     1XA   0  0.81100  0.81100 UNCH C4     10
   2     3 1     4 1     6 2     0 0     0 0     0 0    4.360440    3.309500    3.363110     1XA   0  0.66000  0.66000 UNCH C6     11
  43     4 1     0 0     0 0     0 0     0 0     0 0    6.298970    3.208130    2.698830     1XA   0  0.37000  0.37000 UNCH H1     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.902590    7.058730    6.343330     1XA   0  0.00000  0.00000 UNCH H11    13
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.405770    7.807400    4.779260     1XA   0  0.00000  0.00000 UNCH H12    14
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.210300    7.506710    6.055190     1XA   0  0.00000  0.00000 UNCH H13    15
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.862250    0.536404    2.511600     1XA   0  0.00000  0.00000 UNCH H31    16
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.619940    1.401200    4.042670     1XA   0  0.00000  0.00000 UNCH H32    17
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.123110    2.149890    2.478570     1XA   0  0.00000  0.00000 UNCH H33    18
   28    [FAMHAC,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     0 0     0 0     0 0     0 0     0 0   -2.747470   -1.551010   10.688100     1XA   0 -0.67730 -0.67730 UNCH S1      1
  53     1 2     3 1     4 1     9 1     0 0     0 0   -1.887140   -0.575370    9.235010     1XA   0  1.35540  1.35540 UNCH P1      2
  16     2 1     7 1     0 0     0 0     0 0     0 0   -0.278626   -0.403085    9.508360     1XA   0 -0.55120 -0.55120 UNCH O1      3
  25     2 1     5 1     6 1     0 0     0 0     0 0   -1.944450   -1.231110    7.699160     1XA   0 -0.80790 -0.80790 UNCH N1      4
   3     4 1    15 1    16 1    17 1     0 0     0 0   -1.316900   -0.488480    6.606320     1XA   0  0.27000  0.27000 UNCH C1      5
   3     4 1    18 1    19 1    20 1     0 0     0 0   -1.551960   -2.638110    7.587440     1XA   0  0.27000  0.27000 UNCH C2      6
   3     3 1     8 1    14 1    21 1     0 0     0 0    0.129567    0.965800    9.708930     1XA   0  0.42350  0.42350 UNCH C3      7
   2     7 1     9 2    13 1     0 0     0 0     0 0   -1.043100    1.858170    9.386140     1XA   0 -0.14350 -0.14350 UNCH C4      8
   2     2 1     8 2    10 1     0 0     0 0     0 0   -2.216860    1.149760    9.103670     1XA   0 -0.13900 -0.13900 UNCH C5      9
   2     9 1    11 2    22 1     0 0     0 0     0 0   -3.399420    1.803440    8.789120     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2    10 2    12 1    23 1     0 0     0 0     0 0   -3.398570    3.197380    8.750160     1XA   0 -0.15000 -0.15000 UNCH C7     11
   2    11 1    13 2    24 1     0 0     0 0     0 0   -2.225820    3.914510    9.025110     1XA   0 -0.15000 -0.15000 UNCH C8     12
   2     8 1    12 2    25 1     0 0     0 0     0 0   -1.040510    3.247110    9.344760     1XA   0 -0.15000 -0.15000 UNCH C9     13
   3     7 1    26 1    27 1    28 1     0 0     0 0    0.611805    1.119630   11.142500     1XA   0  0.00000  0.00000 UNCH C10    14
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.231788   -0.421238    6.737160     1XA   0  0.00000  0.00000 UNCH H11    15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.717800    0.526431    6.536970     1XA   0  0.00000  0.00000 UNCH H12    16
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.521840   -0.957266    5.637070     1XA   0  0.00000  0.00000 UNCH H13    17
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.732950   -3.025200    6.578260     1XA   0  0.00000  0.00000 UNCH H21    18
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.493112   -2.776170    7.830950     1XA   0  0.00000  0.00000 UNCH H22    19
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.143380   -3.265200    8.260630     1XA   0  0.00000  0.00000 UNCH H23    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.943749    1.165260    9.004180     1XA   0  0.00000  0.00000 UNCH H3     21
  41    10 1     0 0     0 0     0 0     0 0     0 0   -4.304970    1.240910    8.580510     1XA   0  0.15000  0.15000 UNCH H6     22
  41    11 1     0 0     0 0     0 0     0 0     0 0   -4.313990    3.732850    8.508290     1XA   0  0.15000  0.15000 UNCH H7     23
  41    12 1     0 0     0 0     0 0     0 0     0 0   -2.241830    5.001830    8.992590     1XA   0  0.15000  0.15000 UNCH H8     24
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.138509    3.813880    9.558200     1XA   0  0.15000  0.15000 UNCH H9     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.969569    2.134540   11.342300     1XA   0  0.00000  0.00000 UNCH H101   26
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.188062    0.891635   11.856400     1XA   0  0.00000  0.00000 UNCH H102   27
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.426330    0.416610   11.347700     1XA   0  0.00000  0.00000 UNCH H103   28
   12    [FAMYUN,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58     2 1     0 0     0 0     0 0     0 0     0 0   -0.029554    2.152870    5.755180     1XA   0  0.00600  0.00600 FAMY BR1     1
  25     1 1     3 1     7 1     0 0     0 0     0 0    0.045564    3.551990    6.990080     1XA   0 -0.12600 -0.12600 FAMY N1      2
   2     2 1     4 2     5 1     0 0     0 0     0 0    0.925082    3.581890    8.034500     1XA   0  0.56900  0.56900 FAMY C2      3
  15     3 2     0 0     0 0     0 0     0 0     0 0    1.770720    2.751000    8.333460     1XA   0 -0.57000 -0.57000 FAMY O2      4
   3     3 1     6 1     9 1    10 1     0 0     0 0    0.697996    4.846650    8.808750     1XA   0  0.06100  0.06100 FAMY C3      5
   3     5 1     7 1    11 1    12 1     0 0     0 0   -0.430009    5.551410    8.078890     1XA   0  0.06100  0.06100 FAMY C4      6
   2     2 1     6 1     8 2     0 0     0 0     0 0   -0.773756    4.643300    6.935290     1XA   0  0.56900  0.56900 FAMY C5      7
  15     7 2     0 0     0 0     0 0     0 0     0 0   -1.650820    4.888740    6.119590     1XA   0 -0.57000 -0.57000 FAMY O5      8
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.417258    4.606120    9.838290     1XA   0  0.00000  0.00000 FAMY H31     9
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.610340    5.450180    8.809420     1XA   0  0.00000  0.00000 FAMY H32    10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.303000    5.680910    8.725220     1XA   0  0.00000  0.00000 FAMY H41    11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.109914    6.524980    7.696350     1XA   0  0.00000  0.00000 FAMY H42    12
   13    [FAPLUD,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     8 2     7 1     3 1     2 1     0 0     0 0    3.243590    1.051910    2.163880     1XA   0  1.38930  1.38930 FAPL P1      1
  25     1 1    11 1     6 1     0 0     0 0     0 0    2.935990    0.603974    0.586488     1XA   0 -0.68600 -0.68600 FAPL N1      2
  25     1 1    12 1     5 1     0 0     0 0     0 0    2.668750    2.615910    2.080900     1XA   0 -0.68600 -0.68600 FAPL N2      3
  25    13 1     6 1     5 1     0 0     0 0     0 0    1.180410    2.090680    0.396419     1XA   0 -0.49000 -0.49000 FAPL N3      4
   2     3 1     4 1     9 2     0 0     0 0     0 0    1.644870    2.989640    1.302030     1XA   0  0.69000  0.69000 FAPL C1      5
   2     2 1     4 1    10 2     0 0     0 0     0 0    1.900470    1.065370   -0.127265     1XA   0  0.69000  0.69000 FAPL C2      6
  51     1 1     0 0     0 0     0 0     0 0     0 0    5.150870    1.050310    2.507120     1XA   0 -0.92730 -0.92730 FAPL S1      7
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.329930    0.265444    3.059310     1XA   0 -0.95000 -0.95000 FAPL O1      8
  15     5 2     0 0     0 0     0 0     0 0     0 0    1.167020    4.122840    1.362280     1XA   0 -0.57000 -0.57000 FAPL O2      9
  15     6 2     0 0     0 0     0 0     0 0     0 0    1.632770    0.616493   -1.242140     1XA   0 -0.57000 -0.57000 FAPL O3     10
  43     2 1     0 0     0 0     0 0     0 0     0 0    3.430260   -0.196803    0.239316     1XA   0  0.37000  0.37000 FAPL H1     11
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.972690    3.247950    2.797990     1XA   0  0.37000  0.37000 FAPL H2     12
  43     4 1     0 0     0 0     0 0     0 0     0 0    0.468045    2.450740   -0.215725     1XA   0  0.37000  0.37000 FAPL H3     13
   24    [FARMAM,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2    16 1    17 1     0 0     0 0     0 0    7.857840    6.742460    2.177030     1XA   0 -0.18100 -0.18100 UNCH C1      1
   2     1 2     3 1    18 1     0 0     0 0     0 0    7.465510    6.813490    3.460720     1XA   0 -0.15000 -0.15000 UNCH C2      2
   2     2 1     4 2    19 1     0 0     0 0     0 0    7.413360    5.593550    4.253320     1XA   0 -0.15000 -0.15000 UNCH C3      3
   2     3 2     5 1    20 1     0 0     0 0     0 0    7.748280    4.396780    3.732220     1XA   0 -0.10500 -0.10500 UNCH C4      4
   2     4 1     6 2    16 1     0 0     0 0     0 0    8.165530    4.308700    2.373330     1XA   0  0.14150  0.14150 UNCH C41     5
  25     5 2     7 1     0 0     0 0     0 0     0 0    8.539140    3.273200    1.640520     1XA   0 -0.56530 -0.56530 UNCH N5      6
   2     6 1     8 1    15 2     0 0     0 0     0 0    8.820590    3.806910    0.423840     1XA   0  0.45440  0.45440 UNCH C51     7
  25     7 1     9 2     0 0     0 0     0 0     0 0    9.247910    3.343800   -0.779198     1XA   0 -0.56530 -0.56530 UNCH N6      8
   2     8 2    10 1    14 1     0 0     0 0     0 0    9.312080    4.422910   -1.540940     1XA   0  0.14150  0.14150 UNCH C61     9
   2     9 1    11 2    21 1     0 0     0 0     0 0    9.691930    4.590400   -2.903330     1XA   0 -0.10500 -0.10500 UNCH C7     10
   2    10 2    12 1    22 1     0 0     0 0     0 0    9.672000    5.818540   -3.457630     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 1    13 2    23 1     0 0     0 0     0 0    9.269430    6.993180   -2.697800     1XA   0 -0.15000 -0.15000 UNCH C9     12
   2    12 2    14 1    24 1     0 0     0 0     0 0    8.908860    6.847150   -1.411140     1XA   0 -0.18100 -0.18100 UNCH C10    13
  25     9 1    13 1    15 1     0 0     0 0     0 0    8.930930    5.577200   -0.842878     1XA   0  0.33420  0.33420 UNCH N11    14
   2     7 2    14 1    16 1     0 0     0 0     0 0    8.624320    5.148130    0.405483     1XA   0 -0.30320 -0.30320 UNCH C111   15
  25     1 1     5 1    15 1     0 0     0 0     0 0    8.202750    5.504670    1.643090     1XA   0  0.33420  0.33420 UNCH N12    16
  41     1 1     0 0     0 0     0 0     0 0     0 0    7.918990    7.608600    1.533170     1XA   0  0.15000  0.15000 UNCH H1     17
  41     2 1     0 0     0 0     0 0     0 0     0 0    7.185900    7.752900    3.925960     1XA   0  0.15000  0.15000 UNCH H2     18
  41     3 1     0 0     0 0     0 0     0 0     0 0    7.093530    5.674420    5.288180     1XA   0  0.15000  0.15000 UNCH H3     19
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.710140    3.487060    4.320740     1XA   0  0.15000  0.15000 UNCH H4     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    9.991400    3.714300   -3.467420     1XA   0  0.15000  0.15000 UNCH H7     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.959310    5.959890   -4.495520     1XA   0  0.15000  0.15000 UNCH H8     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.270010    7.960500   -3.189130     1XA   0  0.15000  0.15000 UNCH H9     23
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.599620    7.676400   -0.790482     1XA   0  0.15000  0.15000 UNCH H10    24
   22    [FARSOG,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     5 1     0 0     0 0     0 0     0 0    3.049450    6.216590    2.618020     1XA   0  0.44140  0.44140 FARS S1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0    3.501680    4.951660    1.632840     1XA   0 -0.50950 -0.50950 FARS N1      2
   2     2 2     4 1     6 1     0 0     0 0     0 0    3.994830    5.501390    0.519829     1XA   0  0.24280  0.24280 FARS C1      3
   2     3 1     5 2     7 1     0 0     0 0     0 0    4.001810    6.965970    0.534970     1XA   0  0.24280  0.24280 FARS C2      4
  25     1 1     4 2     0 0     0 0     0 0     0 0    3.513810    7.497250    1.659150     1XA   0 -0.50950 -0.50950 FARS N2      5
   2     3 1     8 2    14 1     0 0     0 0     0 0    4.530900    4.741220   -0.604516     1XA   0  0.09200  0.09200 FARS C3      6
   2     4 1     9 2    15 1     0 0     0 0     0 0    4.545210    7.744080   -0.573472     1XA   0  0.09200  0.09200 FARS C4      7
   2     6 2    10 1    16 1     0 0     0 0     0 0    4.170810    3.461170   -0.895191     1XA   0  0.13000  0.13000 FARS C5      8
   2     7 2    11 1    17 1     0 0     0 0     0 0    4.197370    9.033250   -0.837586     1XA   0  0.13000  0.13000 FARS C6      9
   1     8 1    12 3     0 0     0 0     0 0     0 0    3.195740    2.742660   -0.139589     1XA   0  0.49210  0.49210 FARS C7     10
   1     9 1    13 3     0 0     0 0     0 0     0 0    3.229120    9.745240   -0.067197     1XA   0  0.49210  0.49210 FARS C8     11
  24    10 3     0 0     0 0     0 0     0 0     0 0    2.386620    2.139170    0.432792     1XA   0 -0.55710 -0.55710 FARS N3     12
  24    11 3     0 0     0 0     0 0     0 0     0 0    2.425720   10.344400    0.517618     1XA   0 -0.55710 -0.55710 FARS N4     13
   2     6 1    15 1    18 2     0 0     0 0     0 0    5.489680    5.513980   -1.387430     1XA   0  0.24280  0.24280 FARS C1B    14
   2     7 1    14 1    19 2     0 0     0 0     0 0    5.496660    6.978570   -1.372290     1XA   0  0.24280  0.24280 FARS C2B    15
   1     8 1    20 3     0 0     0 0     0 0     0 0    4.676130    2.755130   -2.028380     1XA   0  0.49210  0.49210 FARS C7B    16
   1     9 1    21 3     0 0     0 0     0 0     0 0    4.709500    9.757710   -1.955990     1XA   0  0.49210  0.49210 FARS C8B    17
  25    14 2    22 1     0 0     0 0     0 0     0 0    6.456110    4.976550   -2.136670     1XA   0 -0.50950 -0.50950 FARS N1B    18
  25    15 2    22 1     0 0     0 0     0 0     0 0    6.468240    7.522140   -2.110350     1XA   0 -0.50950 -0.50950 FARS N2B    19
  24    16 3     0 0     0 0     0 0     0 0     0 0    5.042450    2.161540   -2.955730     1XA   0 -0.55710 -0.55710 FARS N3B    20
  24    17 3     0 0     0 0     0 0     0 0     0 0    5.081550   10.366800   -2.870900     1XA   0 -0.55710 -0.55710 FARS N4B    21
  49    18 1    19 1     0 0     0 0     0 0     0 0    7.296570    6.252370   -2.800790     1XA   0  0.44140  0.44140 FARS S1B    22
   12    [FARWEA,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0    0.656814    0.726113   12.361600     1XA   0 -0.75000 -0.75000 CHGB S1      1
  51     5 1     0 0     0 0     0 0     0 0     0 0    1.243300    2.236180    9.833620     1XA   0 -0.75000 -0.75000 CHGB S2      2
  25     5 1     6 2     0 0     0 0     0 0     0 0    0.275033    3.269690   12.148200     1XA   0 -0.80800 -0.80800 CHGB N1      3
  25     6 1     8 1     9 1     0 0     0 0     0 0    1.403780    5.023780   10.988800     1XA   0 -0.85000 -0.85000 CHGB N2      4
   2     1 2     2 1     3 1     0 0     0 0     0 0    0.735618    2.151510   11.451300     1XA   0  0.85800  0.85800 CHGB C1      5
   2     3 2     4 1     7 1     0 0     0 0     0 0    0.549745    4.508030   11.926200     1XA   0  0.43900  0.43900 CHGB C2      6
   3     6 1    10 1    11 1    12 1     0 0     0 0   -0.165303    5.520310   12.795300     1XA   0  0.06100  0.06100 CHGB C3      7
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.064500    5.851070   10.518800     1XA   0  0.40000  0.40000 CHGB H1      8
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.644230    4.293180   10.307700     1XA   0  0.40000  0.40000 CHGB H2      9
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.576354    5.042070   13.688900     1XA   0  0.00000  0.00000 CHGB H3     10
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.981989    5.968280   12.221900     1XA   0  0.00000  0.00000 CHGB H4     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.530300    6.307140   13.100900     1XA   0  0.00000  0.00000 CHGB H5     12
   15    [FASGUB,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     4 1     6 1     0 0     0 0     0 0    1.546320    0.328927    0.540416     1XA   0  0.55000  0.55000 UNCH C1      1
  25     1 2     3 1     0 0     0 0     0 0     0 0    1.543380    1.359720   -0.270008     1XA   0 -0.50300 -0.50300 UNCH N1      2
  26     2 1     8 1     9 1     0 0     0 0     0 0    2.091930    1.123390   -1.496430     1XA   0 -0.66700 -0.66700 UNCH N2      3
  25     1 1     5 1    10 1     0 0     0 0     0 0    2.093770   -0.899921    0.202574     1XA   0 -0.46100 -0.46100 UNCH N3      4
  26     4 1    11 1    12 1     0 0     0 0     0 0    2.557320   -1.738580    1.250000     1XA   0 -0.70900 -0.70900 UNCH N4      5
  25     1 1     7 1    13 1     0 0     0 0     0 0    1.012020    0.362927    1.816000     1XA   0 -0.46100 -0.46100 UNCH N5      6
  26     6 1    14 1    15 1     0 0     0 0     0 0    0.030488    1.350770    2.081030     1XA   0 -0.70900 -0.70900 UNCH N6      7
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.326520    2.027050   -1.918730     1XA   0  0.36000  0.36000 UNCH H1      8
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.363220    0.753268   -2.115260     1XA   0  0.36000  0.36000 UNCH H2      9
  43     4 1     0 0     0 0     0 0     0 0     0 0    2.681300   -0.766866   -0.625889     1XA   0  0.40000  0.40000 UNCH H3     10
  43     5 1     0 0     0 0     0 0     0 0     0 0    2.907860   -2.617910    0.863566     1XA   0  0.36000  0.36000 UNCH H4     11
  43     5 1     0 0     0 0     0 0     0 0     0 0    3.355270   -1.292560    1.713900     1XA   0  0.36000  0.36000 UNCH H5     12
  43     6 1     0 0     0 0     0 0     0 0     0 0    0.859624   -0.582711    2.171870     1XA   0  0.40000  0.40000 UNCH H6     13
  43     7 1     0 0     0 0     0 0     0 0     0 0    0.437190    2.257870    1.824060     1XA   0  0.36000  0.36000 UNCH H7     14
  43     7 1     0 0     0 0     0 0     0 0     0 0   -0.736880    1.238060    1.412410     1XA   0  0.36000  0.36000 UNCH H8     15
   39    [FASJIS,39,39,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     3 1     4 1     6 1     9 1     0 0     0 0    0.642493    2.549070    8.946060     1XA   0  1.48430  1.48430 FASG P1      1
  53     5 1     7 1     8 1    10 1     0 0     0 0   -2.286930    3.987830    8.552600     1XA   0  1.50370  1.50370 FASG P2      2
  51     1 1     0 0     0 0     0 0     0 0     0 0    2.108090    3.800660    8.587280     1XA   0 -0.67730 -0.67730 FASG S1      3
  16     1 1    11 1     0 0     0 0     0 0     0 0    1.113900    1.104100    9.513840     1XA   0 -0.35370 -0.35370 FASG O1      4
  18     2 1     0 0     0 0     0 0     0 0     0 0   -2.114920    5.067170    7.525490     1XA   0 -0.70000 -0.70000 FASG O2      5
  26     1 1     7 1    17 1     0 0     0 0     0 0   -0.451973    2.193120    7.705680     1XA   0 -0.53790 -0.53790 FASG N1      6
  26     2 1     6 1    21 1     0 0     0 0     0 0   -1.914280    2.461050    7.988430     1XA   0 -0.62790 -0.62790 FASG N2      7
  26     2 1     9 1    27 1     0 0     0 0     0 0   -1.272350    4.235510    9.855800     1XA   0 -0.62790 -0.62790 FASG N3      8
  26     1 1     8 1    18 1     0 0     0 0     0 0   -0.385812    3.069870   10.200200     1XA   0 -0.53790 -0.53790 FASG N4      9
  26     2 1    19 1    20 1     0 0     0 0     0 0   -3.803600    3.833510    9.172780     1XA   0 -0.80790 -0.80790 FASG N5     10
   2     4 1    12 2    16 1     0 0     0 0     0 0    1.731240    0.098019    8.829540     1XA   0  0.08250  0.08250 FASG C1     11
   2    11 2    13 1    22 1     0 0     0 0     0 0    1.653920   -1.163870    9.424280     1XA   0 -0.15000 -0.15000 FASG C2     12
   2    12 1    14 2    23 1     0 0     0 0     0 0    2.249360   -2.270130    8.817190     1XA   0 -0.15000 -0.15000 FASG C3     13
   2    13 2    15 1    24 1     0 0     0 0     0 0    2.932260   -2.115480    7.613720     1XA   0 -0.15000 -0.15000 FASG C4     14
   2    14 1    16 2    25 1     0 0     0 0     0 0    3.021580   -0.855298    7.024830     1XA   0 -0.15000 -0.15000 FASG C5     15
   2    11 1    15 2    26 1     0 0     0 0     0 0    2.423990    0.252532    7.633490     1XA   0 -0.15000 -0.15000 FASG C6     16
   3     6 1    28 1    29 1    30 1     0 0     0 0   -0.181903    2.646810    6.344100     1XA   0  0.27000  0.27000 FASG C7     17
   3     9 1    31 1    32 1    33 1     0 0     0 0    0.195718    3.314010   11.515500     1XA   0  0.27000  0.27000 FASG C8     18
   3    10 1    34 1    35 1    36 1     0 0     0 0   -3.994900    3.163770   10.454200     1XA   0  0.27000  0.27000 FASG C9     19
   3    10 1    37 1    38 1    39 1     0 0     0 0   -4.636830    5.031490    9.121890     1XA   0  0.27000  0.27000 FASG C10    20
  43     7 1     0 0     0 0     0 0     0 0     0 0   -2.229410    1.781860    8.675330     1XA   0  0.36000  0.36000 FASG H1     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.123560   -1.290100   10.364700     1XA   0  0.15000  0.15000 FASG H2     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.181580   -3.249320    9.283710     1XA   0  0.15000  0.15000 FASG H3     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.400020   -2.973500    7.137710     1XA   0  0.15000  0.15000 FASG H4     24
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.564910   -0.731438    6.090940     1XA   0  0.15000  0.15000 FASG H5     25
  41    16 1     0 0     0 0     0 0     0 0     0 0    2.538880    1.215770    7.151680     1XA   0  0.15000  0.15000 FASG H6     26
  43     8 1     0 0     0 0     0 0     0 0     0 0   -0.690796    5.044180    9.623880     1XA   0  0.36000  0.36000 FASG H7     27
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.194534    3.737770    6.262450     1XA   0  0.00000  0.00000 FASG H8     28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.915513    2.238050    5.639640     1XA   0  0.00000  0.00000 FASG H9     29
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.796732    2.293470    6.008020     1XA   0  0.00000  0.00000 FASG H10    30
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.846115    4.194760   11.522100     1XA   0  0.00000  0.00000 FASG H11    31
  41    18 1     0 0     0 0     0 0     0 0     0 0   -0.589420    3.458890   12.266100     1XA   0  0.00000  0.00000 FASG H12    32
  41    18 1     0 0     0 0     0 0     0 0     0 0    0.786631    2.450580   11.837100     1XA   0  0.00000  0.00000 FASG H13    33
  41    19 1     0 0     0 0     0 0     0 0     0 0   -3.454690    2.212480   10.483500     1XA   0  0.00000  0.00000 FASG H14    34
  41    19 1     0 0     0 0     0 0     0 0     0 0   -5.051180    2.923250   10.618900     1XA   0  0.00000  0.00000 FASG H15    35
  41    19 1     0 0     0 0     0 0     0 0     0 0   -3.645930    3.778890   11.290500     1XA   0  0.00000  0.00000 FASG H16    36
  41    20 1     0 0     0 0     0 0     0 0     0 0   -4.666110    5.435400    8.104630     1XA   0  0.00000  0.00000 FASG H17    37
  41    20 1     0 0     0 0     0 0     0 0     0 0   -4.253130    5.810680    9.788970     1XA   0  0.00000  0.00000 FASG H18    38
  41    20 1     0 0     0 0     0 0     0 0     0 0   -5.674550    4.812000    9.396570     1XA   0  0.00000  0.00000 FASG H19    39
   35    [FATLIV,35,35,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     5 1     6 1     7 1     0 0     0 0   -1.800370   -1.739930    9.790510     1XA   0  1.49180  1.49180 FASJ P1      1
  18     1 1     0 0     0 0     0 0     0 0     0 0   -1.141800   -2.131540   11.084600     1XA   0 -0.70000 -0.70000 FASJ O1      2
  15     8 2     0 0     0 0     0 0     0 0     0 0   -0.765922    1.007350   10.450200     1XA   0 -0.57000 -0.57000 FASJ O2      3
  16    13 1    19 1     0 0     0 0     0 0     0 0    0.759841    5.018730    7.604550     1XA   0 -0.36250 -0.36250 FASJ O3      4
  25     1 1     8 1    20 1     0 0     0 0     0 0   -0.875960   -0.664732    8.887070     1XA   0 -0.68600 -0.68600 FASJ N1      5
  26     1 1    15 1    16 1     0 0     0 0     0 0   -3.319110   -1.094650    9.887510     1XA   0 -0.58390 -0.58390 FASJ N2      6
  26     1 1    17 1    18 1     0 0     0 0     0 0   -1.961430   -2.998000    8.713620     1XA   0 -0.58390 -0.58390 FASJ N3      7
   2     3 2     5 1     9 1     0 0     0 0     0 0   -0.503227    0.565396    9.339270     1XA   0  0.54380  0.54380 FASJ C1      8
   2     8 1    10 2    14 1     0 0     0 0     0 0    0.237026    1.417990    8.367800     1XA   0  0.08620  0.08620 FASJ C2      9
   2     9 2    11 1    21 1     0 0     0 0     0 0    1.050390    0.866849    7.369160     1XA   0 -0.15000 -0.15000 FASJ C3     10
   2    10 1    12 2    22 1     0 0     0 0     0 0    1.721060    1.706420    6.480810     1XA   0 -0.15000 -0.15000 FASJ C4     11
   2    11 2    13 1    23 1     0 0     0 0     0 0    1.586530    3.090630    6.595830     1XA   0 -0.15000 -0.15000 FASJ C5     12
   2     4 1    12 1    14 2     0 0     0 0     0 0    0.793890    3.651480    7.600910     1XA   0  0.08250  0.08250 FASJ C6     13
   2     9 1    13 2    24 1     0 0     0 0     0 0    0.121250    2.811800    8.488560     1XA   0 -0.15000 -0.15000 FASJ C7     14
   3     6 1    16 1    25 1    26 1     0 0     0 0   -4.221780   -1.583460   10.924500     1XA   0 -0.04200 -0.04200 FASJ C8     15
   3     6 1    15 1    27 1    28 1     0 0     0 0   -3.624490   -0.206029   11.005200     1XA   0 -0.04200 -0.04200 FASJ C9     16
   3     7 1    18 1    29 1    30 1     0 0     0 0   -0.953265   -4.053530    8.719200     1XA   0 -0.04200 -0.04200 FASJ C10    17
   3     7 1    17 1    31 1    32 1     0 0     0 0   -2.344320   -4.306860    9.234600     1XA   0 -0.04200 -0.04200 FASJ C11    18
   3     4 1    33 1    34 1    35 1     0 0     0 0    0.021308    5.640350    8.649930     1XA   0  0.28000  0.28000 FASJ C12    19
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.821220   -0.895807    7.911740     1XA   0  0.37000  0.37000 FASJ H1     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.195850   -0.206152    7.285860     1XA   0  0.15000  0.15000 FASJ H2     21
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.357260    1.287840    5.704900     1XA   0  0.15000  0.15000 FASJ H3     22
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.113740    3.742590    5.902540     1XA   0  0.15000  0.15000 FASJ H4     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.503385    3.210630    9.282430     1XA   0  0.15000  0.15000 FASJ H5     24
  41    15 1     0 0     0 0     0 0     0 0     0 0   -5.261900   -1.674460   10.641400     1XA   0  0.10000  0.10000 FASJ H6     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.848010   -2.340630   11.602800     1XA   0  0.10000  0.10000 FASJ H7     26
  41    16 1     0 0     0 0     0 0     0 0     0 0   -2.841300   -0.026406   11.733000     1XA   0  0.10000  0.10000 FASJ H8     27
  41    16 1     0 0     0 0     0 0     0 0     0 0   -4.249120    0.645745   10.772200     1XA   0  0.10000  0.10000 FASJ H9     28
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.146535   -3.977660    9.438880     1XA   0  0.10000  0.10000 FASJ H10    29
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.685614   -4.462330    7.753790     1XA   0  0.10000  0.10000 FASJ H11    30
  41    18 1     0 0     0 0     0 0     0 0     0 0   -2.484160   -4.401920   10.304700     1XA   0  0.10000  0.10000 FASJ H12    31
  41    18 1     0 0     0 0     0 0     0 0     0 0   -3.025570   -4.878670    8.618460     1XA   0  0.10000  0.10000 FASJ H13    32
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.118399    6.723540    8.528750     1XA   0  0.00000  0.00000 FASJ H14    33
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.042870    5.391830    8.581430     1XA   0  0.00000  0.00000 FASJ H15    34
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.427719    5.377310    9.632190     1XA   0  0.00000  0.00000 FASJ H16    35
   15    [FAXFUF10,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     9 2     0 0     0 0     0 0     0 0     0 0    6.753170    1.644000    2.966510     1XA   0 -0.57000 -0.57000 FAXF O6      1
  25    11 1     9 1     6 1     0 0     0 0     0 0    6.466310    1.644000    5.236210     1XA   0 -0.68540 -0.68540 FAXF N1      2
  31    13 1     7 1     6 2     0 0     0 0     0 0    8.214220    1.644000    6.765510     1XA   0 -0.59940 -0.59940 FAXF N3      3
  25    15 1    10 1     5 1     0 0     0 0     0 0   10.848900    1.644000    4.541580     1XA   0  0.29960  0.29960 FAXF N8      4
  25     4 1     7 2     0 0     0 0     0 0     0 0   10.428700    1.644000    5.828440     1XA   0 -0.70680 -0.70680 FAXF N9      5
   2     2 1     3 2    12 1     0 0     0 0     0 0    6.928680    1.644000    6.475780     1XA   0  0.55880  0.55880 FAXF C2      6
   2     3 1     5 2     8 1     0 0     0 0     0 0    9.110030    1.644000    5.717970     1XA   0  0.58380  0.58380 FAXF C4      7
   2     7 1    10 2     9 1     0 0     0 0     0 0    8.664270    1.644000    4.398330     1XA   0 -0.08600 -0.08600 FAXF C5      8
   2     1 2     2 1     8 1     0 0     0 0     0 0    7.279410    1.644000    4.061680     1XA   0  1.03700  1.03700 FAXF C6      9
   2     4 1     8 2    14 1     0 0     0 0     0 0    9.812870    1.644000    3.640420     1XA   0 -0.30160 -0.30160 FAXF C7     10
  43     2 1     0 0     0 0     0 0     0 0     0 0    5.464800    1.644000    5.078450     1XA   0  0.45000  0.45000 FAXF H1     11
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.218210    1.644000    7.293080     1XA   0  0.15000  0.15000 FAXF H2     12
  44     3 1     0 0     0 0     0 0     0 0     0 0    8.593090    1.644000    7.705980     1XA   0  0.45000  0.45000 FAXF H3     13
  41    10 1     0 0     0 0     0 0     0 0     0 0    9.992680    1.644000    2.572230     1XA   0  0.15000  0.15000 FAXF H7     14
  43     4 1     0 0     0 0     0 0     0 0     0 0   11.850500    1.644000    4.352710     1XA   0  0.27000  0.27000 FAXF H8     15
   22    [FAXVAB,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     6 1     5 1     3 2     2 2     0 0     0 0    2.977030    6.591030   -2.477680     1XA   0  1.57600  1.57600 FAXV S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    4.080690    6.192850   -3.317480     1XA   0 -0.65000 -0.65000 FAXV O1      2
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.899730    7.919990   -1.919540     1XA   0 -0.65000 -0.65000 FAXV O2      3
  15    13 2     0 0     0 0     0 0     0 0     0 0    1.388230    4.837140    0.491966     1XA   0 -0.57000 -0.57000 FAXV O3      4
  25     1 1    15 1     7 1     0 0     0 0     0 0    1.583030    6.318390   -3.361480     1XA   0 -0.75700 -0.75700 FAXV N1      5
  25     1 1    14 1    13 1     0 0     0 0     0 0    2.756580    5.483890   -1.250810     1XA   0 -0.73000 -0.73000 FAXV N2      6
   2     5 1    12 1     8 2     0 0     0 0     0 0    0.374161    6.382250   -2.610780     1XA   0  0.19900  0.19900 FAXV C1      7
   2     7 2    16 1     9 1     0 0     0 0     0 0   -0.791635    6.789810   -3.266740     1XA   0 -0.15000 -0.15000 FAXV C2      8
   2     8 1    17 1    10 2     0 0     0 0     0 0   -2.015820    6.780000   -2.595230     1XA   0 -0.15000 -0.15000 FAXV C3      9
   2     9 2    18 1    11 1     0 0     0 0     0 0   -2.085590    6.333120   -1.277560     1XA   0 -0.15000 -0.15000 FAXV C4     10
   2    10 1    19 1    12 2     0 0     0 0     0 0   -0.932076    5.882790   -0.634418     1XA   0 -0.15000 -0.15000 FAXV C5     11
   2     7 1    11 2    13 1     0 0     0 0     0 0    0.301137    5.892140   -1.304520     1XA   0  0.08620  0.08620 FAXV C6     12
   2     4 2     6 1    12 1     0 0     0 0     0 0    1.500430    5.371300   -0.605253     1XA   0  0.72010  0.72010 FAXV C7     13
   3     6 1    22 1    21 1    20 1     0 0     0 0    3.987840    5.126700   -0.521686     1XA   0  0.35570  0.35570 FAXV C8     14
  43     5 1     0 0     0 0     0 0     0 0     0 0    1.603530    6.871830   -4.217390     1XA   0  0.42000  0.42000 FAXV H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.761533    7.121640   -4.301350     1XA   0  0.15000  0.15000 FAXV H2     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -2.917950    7.113170   -3.103870     1XA   0  0.15000  0.15000 FAXV H3     17
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.039470    6.321750   -0.754522     1XA   0  0.15000  0.15000 FAXV H4     18
  41    11 1     0 0     0 0     0 0     0 0     0 0   -1.000020    5.515790    0.388585     1XA   0  0.15000  0.15000 FAXV H5     19
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.216230    5.888770    0.229268     1XA   0  0.00000  0.00000 FAXV H6     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.858190    4.163320   -0.017829     1XA   0  0.00000  0.00000 FAXV H7     21
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.842490    5.013730   -1.194310     1XA   0  0.00000  0.00000 FAXV H8     22
   24    [FAXVEF,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  31     7 1     6 2     2 1     0 0     0 0     0 0    4.839070    5.311050    8.120010     1XA   0 -0.21000 -0.21000 FAXV N1      1
   2     1 1    11 1     3 2     0 0     0 0     0 0    4.701230    4.607320    9.269270     1XA   0  0.21100  0.21100 FAXV C2      2
   2     2 2    12 1     4 1     0 0     0 0     0 0    3.472400    4.536920    9.914600     1XA   0 -0.15000 -0.15000 FAXV C3      3
   2     3 1    13 1     5 2     0 0     0 0     0 0    2.380330    5.202720    9.374440     1XA   0 -0.15000 -0.15000 FAXV C4      4
   2     4 2    14 1     6 1     0 0     0 0     0 0    2.537330    5.928390    8.201160     1XA   0 -0.15000 -0.15000 FAXV C5      5
   2     1 2     5 1    15 1     0 0     0 0     0 0    3.783940    5.972740    7.587890     1XA   0  0.21100  0.21100 FAXV C6      6
   3     1 1    17 1    16 1     8 1     0 0     0 0    6.166110    5.384650    7.461030     1XA   0  0.48800  0.48800 FAXV C7      7
   3     7 1    19 1    18 1     9 1     0 0     0 0    6.466320    4.099820    6.694170     1XA   0  0.00000  0.00000 FAXV C8      8
   3     8 1    21 1    20 1    10 1     0 0     0 0    5.552420    3.894720    5.485080     1XA   0  0.00000  0.00000 FAXV C9      9
   3     9 1    24 1    23 1    22 1     0 0     0 0    5.952230    2.660900    4.690450     1XA   0  0.00000  0.00000 FAXV C10    10
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.580870    4.104070    9.660740     1XA   0  0.15000  0.15000 FAXV H2     11
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.366360    3.966940   10.835300     1XA   0  0.15000  0.15000 FAXV H3     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.409970    5.158000    9.867670     1XA   0  0.15000  0.15000 FAXV H4     13
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.691630    6.457560    7.766820     1XA   0  0.15000  0.15000 FAXV H5     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.945730    6.528840    6.668820     1XA   0  0.15000  0.15000 FAXV H6     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.905350    5.547490    8.253980     1XA   0  0.00000  0.00000 FAXV H71    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    6.185200    6.261810    6.805250     1XA   0  0.00000  0.00000 FAXV H72    17
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.388870    3.233220    7.361260     1XA   0  0.00000  0.00000 FAXV H81    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.507240    4.143280    6.350910     1XA   0  0.00000  0.00000 FAXV H82    19
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.595900    4.772930    4.830700     1XA   0  0.00000  0.00000 FAXV H91    20
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.512960    3.779910    5.810540     1XA   0  0.00000  0.00000 FAXV H92    21
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.284970    2.530040    3.832790     1XA   0  0.00000  0.00000 FAXV H101   22
  41    10 1     0 0     0 0     0 0     0 0     0 0    6.975910    2.751370    4.313340     1XA   0  0.00000  0.00000 FAXV H102   23
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.891660    1.759660    5.308880     1XA   0  0.00000  0.00000 FAXV H103   24
   26    [FAXVIJ,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    21 1    20 1     2 2     0 0     0 0     0 0    2.803230    3.293190    4.307080     1XA   0 -0.18100 -0.18100 FAXV C1      1
   2     1 2    22 1     3 1     0 0     0 0     0 0    2.309280    2.154550    3.791560     1XA   0 -0.15000 -0.15000 FAXV C2      2
   2     2 1    23 1     4 2     0 0     0 0     0 0    1.187990    1.508200    4.448230     1XA   0 -0.15000 -0.15000 FAXV C3      3
   2     3 2    24 1     5 1     0 0     0 0     0 0    0.627956    2.033700    5.553110     1XA   0 -0.10500 -0.10500 FAXV C4      4
   2     4 1    20 1     6 2     0 0     0 0     0 0    1.137740    3.245780    6.099630     1XA   0  0.14150  0.14150 FAXV C41     5
  25     5 2     7 1     0 0     0 0     0 0     0 0    0.732921    3.946810    7.133940     1XA   0 -0.56530 -0.56530 FAXV N5      6
   2     6 1    19 2     8 1     0 0     0 0     0 0    1.577080    5.018500    7.197130     1XA   0  0.22720  0.22720 FAXV C51     7
   2     7 1    25 1     9 2     0 0     0 0     0 0    1.558880    6.079010    8.119770     1XA   0 -0.15000 -0.15000 FAXV C6      8
   2     8 2    14 1    10 1     0 0     0 0     0 0    2.517140    7.103250    8.034960     1XA   0 -0.14350 -0.14350 FAXV C7      9
   3     9 1    13 1    12 1    11 1     0 0     0 0    2.479500    8.258470    9.006740     1XA   0  1.16350  1.16350 FAXV C71    10
  56    10 1     0 0     0 0     0 0     0 0     0 0    1.976960    7.918740   10.224400     1XA   0 -0.34000 -0.34000 FAXV F1     11
  56    10 1     0 0     0 0     0 0     0 0     0 0    3.712650    8.784260    9.245020     1XA   0 -0.34000 -0.34000 FAXV F2     12
  56    10 1     0 0     0 0     0 0     0 0     0 0    1.713650    9.286140    8.552420     1XA   0 -0.34000 -0.34000 FAXV F3     13
   2     9 1    26 1    15 2     0 0     0 0     0 0    3.482760    7.052780    7.020300     1XA   0 -0.15000 -0.15000 FAXV C8     14
   2    14 2    19 1    16 1     0 0     0 0     0 0    3.515670    5.988880    6.096530     1XA   0  0.13300  0.13300 FAXV C9     15
  31    15 1    18 2    17 1     0 0     0 0     0 0    4.584010    6.008130    5.117600     1XA   0  0.90700  0.90700 FAXV N9     16
  18    16 1     0 0     0 0     0 0     0 0     0 0    4.637340    6.985830    4.362020     1XA   0 -0.52000 -0.52000 FAXV O91    17
  15    16 2     0 0     0 0     0 0     0 0     0 0    5.365410    5.049560    5.120390     1XA   0 -0.52000 -0.52000 FAXV O92    18
   2     7 2    15 1    20 1     0 0     0 0     0 0    2.542500    4.978580    6.189000     1XA   0 -0.15160 -0.15160 FAXV C91    19
  25     1 1     5 1    19 1     0 0     0 0     0 0    2.233300    3.836870    5.463530     1XA   0  0.33420  0.33420 FAXV N10    20
  41     1 1     0 0     0 0     0 0     0 0     0 0    3.634210    3.802820    3.841180     1XA   0  0.15000  0.15000 FAXV H1     21
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.725440    1.703370    2.896400     1XA   0  0.15000  0.15000 FAXV H2     22
  41     3 1     0 0     0 0     0 0     0 0     0 0    0.809383    0.584796    4.019710     1XA   0  0.15000  0.15000 FAXV H3     23
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.212419    1.557090    6.045390     1XA   0  0.15000  0.15000 FAXV H4     24
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.792690    6.089810    8.892370     1XA   0  0.15000  0.15000 FAXV H6     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.226650    7.849610    6.951520     1XA   0  0.15000  0.15000 FAXV H8     26
   12    [FAZBAJ,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     3 1     9 1     0 0     0 0     0 0     0 0    0.817893   10.779700    1.476920     1XA   0 -0.33100 -0.33100 FAZB S1      1
  18     3 1     0 0     0 0     0 0     0 0     0 0    0.569180    8.646440    3.085780     1XA   0 -0.85000 -0.85000 FAZB O1      2
   2     1 1     2 1     4 2     0 0     0 0     0 0    0.374792    9.895680    3.004140     1XA   0 -0.04900 -0.04900 FAZB C1      3
   2     3 2     5 1     6 1     0 0     0 0     0 0   -0.156054   10.694000    3.980970     1XA   0  0.13000  0.13000 FAZB C2      4
   1     4 1     7 3     0 0     0 0     0 0     0 0   -0.362542   12.103400    3.856420     1XA   0  0.49210  0.49210 FAZB C3      5
   1     4 1     8 3     0 0     0 0     0 0     0 0   -0.553813   10.139700    5.242060     1XA   0  0.49210  0.49210 FAZB C4      6
  24     5 3     0 0     0 0     0 0     0 0     0 0   -0.554076   13.251200    3.814140     1XA   0 -0.55710 -0.55710 FAZB N3      7
  24     6 3     0 0     0 0     0 0     0 0     0 0   -0.907412    9.792460    6.296340     1XA   0 -0.55710 -0.55710 FAZB N4      8
   3     1 1    10 1    11 1    12 1     0 0     0 0    1.468520    9.444810    0.443318     1XA   0  0.23000  0.23000 FAZB C5      9
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.348570    8.984140    0.900933     1XA   0  0.00000  0.00000 FAZB H1     10
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.704772    8.685900    0.251372     1XA   0  0.00000  0.00000 FAZB H2     11
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.772680    9.865470   -0.519524     1XA   0  0.00000  0.00000 FAZB H3     12
   12    [FAZKUM,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     6 1     0 0     0 0     0 0     0 0     0 0    5.368070    0.272072    3.254790     1XA   0 -0.14000 -0.14000 UNCH CL1     1
  57     5 1     0 0     0 0     0 0     0 0     0 0    5.260240    0.067766   -1.221310     1XA   0 -0.37010 -0.37010 UNCH CL2     2
  57     5 1     0 0     0 0     0 0     0 0     0 0    6.793840    2.834200   -0.135123     1XA   0 -0.37010 -0.37010 UNCH CL3     3
  57     5 1     0 0     0 0     0 0     0 0     0 0    3.761080    2.084120    0.908573     1XA   0 -0.37010 -0.37010 UNCH CL4     4
  60     2 1     3 1     4 1     6 1     0 0     0 0    5.555400    1.304490    0.360819     1XA   0  1.33930  1.33930 UNCH SI1     5
   2     1 1     5 1     7 2     0 0     0 0     0 0    6.337030    0.324599    1.752930     1XA   0 -0.08900 -0.08900 UNCH C1      6
   2     6 2     8 1     9 1     0 0     0 0     0 0    7.537970   -0.324599    1.710770     1XA   0 -0.08900 -0.08900 UNCH C1B     7
  57     7 1     0 0     0 0     0 0     0 0     0 0    8.506930   -0.272072    0.208907     1XA   0 -0.14000 -0.14000 UNCH CL1B    8
  60     7 1    10 1    11 1    12 1     0 0     0 0    8.319600   -1.304490    3.102880     1XA   0  1.33930  1.33930 UNCH SI1B    9
  57     9 1     0 0     0 0     0 0     0 0     0 0    8.614760   -0.067766    4.685010     1XA   0 -0.37010 -0.37010 UNCH CL2B   10
  57     9 1     0 0     0 0     0 0     0 0     0 0    7.081160   -2.834200    3.598820     1XA   0 -0.37010 -0.37010 UNCH CL3B   11
  57     9 1     0 0     0 0     0 0     0 0     0 0   10.113900   -2.084120    2.555130     1XA   0 -0.37010 -0.37010 UNCH CL4B   12
   32    [FBATNB,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    23 1     7 2     3 1     0 0     0 0     0 0    3.221530    1.352660    1.648740     1XA   0  0.10000  0.10000 FBAT C1      1
   3    22 1    14 1    13 1     8 1     0 0     0 0    4.920820    1.754060   -1.009280     1XA   0  0.00000  0.00000 FBAT C2      2
   2     1 1    24 1     4 2     0 0     0 0     0 0    4.192230    0.525165    2.257080     1XA   0  0.13300  0.13300 FBAT C3      3
   2     3 2    12 1     5 1     0 0     0 0     0 0    3.879730   -0.646160    2.982440     1XA   0 -0.15000 -0.15000 FBAT C4      4
   2     4 1    25 1     6 2     0 0     0 0     0 0    2.545200   -1.013100    3.148300     1XA   0  0.13300  0.13300 FBAT C5      5
   2     5 2    15 1     7 1     0 0     0 0     0 0    1.534030   -0.212280    2.623550     1XA   0 -0.15000 -0.15000 FBAT C6      6
   2     1 2     6 1    26 1     0 0     0 0     0 0    1.886550    0.950635    1.908430     1XA   0  0.13300  0.13300 FBAT C7      7
   3     2 1    23 1    10 1     9 1     0 0     0 0    3.661880    2.513360   -0.578438     1XA   0  0.36910  0.36910 FBAT C8      8
   3     8 1    18 1    17 1    16 1     0 0     0 0    2.450990    1.923580   -1.316270     1XA   0  0.00000  0.00000 FBAT C9      9
   3     8 1    21 1    20 1    19 1     0 0     0 0    3.800390    3.987700   -1.012660     1XA   0  0.00000  0.00000 FBAT C10    10
  56    23 1     0 0     0 0     0 0     0 0     0 0    4.652050    3.095250    1.454490     1XA   0 -0.05300 -0.05300 FBAT F1     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.682600   -1.245160    3.415200     1XA   0  0.15000  0.15000 FBAT H1     12
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.815900    2.143030   -0.513190     1XA   0  0.00000  0.00000 FBAT H2     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.084860    1.845570   -2.089560     1XA   0  0.00000  0.00000 FBAT H3     14
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.483192   -0.462404    2.774380     1XA   0  0.15000  0.15000 FBAT H4     15
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.538910    2.489830   -1.102650     1XA   0  0.00000  0.00000 FBAT H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.599580    1.954220   -2.402310     1XA   0  0.00000  0.00000 FBAT H6     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.278900    0.876668   -1.045230     1XA   0  0.00000  0.00000 FBAT H7     18
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.680610    4.458220   -0.559773     1XA   0  0.00000  0.00000 FBAT H8     19
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.924900    4.572410   -0.706634     1XA   0  0.00000  0.00000 FBAT H9     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.900890    4.076130   -2.100360     1XA   0  0.00000  0.00000 FBAT H10    21
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.836580    0.685207   -0.789496     1XA   0  0.00000  0.00000 FBAT H11    22
  25     1 1     8 1    11 1     0 0     0 0     0 0    3.463330    2.510240    0.898113     1XA   0 -0.41610 -0.41610 FBAT N1     23
  31     3 1    28 2    27 1     0 0     0 0     0 0    5.608860    0.828528    2.212480     1XA   0  0.90700  0.90700 FBAT N2     24
  31     5 1    30 2    29 1     0 0     0 0     0 0    2.205330   -2.227730    3.900600     1XA   0  0.90700  0.90700 FBAT N3     25
  31     7 1    32 2    31 1     0 0     0 0     0 0    0.770957    1.788310    1.492940     1XA   0  0.90700  0.90700 FBAT N4     26
  18    24 1     0 0     0 0     0 0     0 0     0 0    6.272470    0.250037    1.343890     1XA   0 -0.52000 -0.52000 FBAT O1     27
  15    24 2     0 0     0 0     0 0     0 0     0 0    6.053600    1.555600    3.108190     1XA   0 -0.52000 -0.52000 FBAT O2     28
  18    25 1     0 0     0 0     0 0     0 0     0 0    3.141570   -2.923000    4.313700     1XA   0 -0.52000 -0.52000 FBAT O3     29
  15    25 2     0 0     0 0     0 0     0 0     0 0    1.005350   -2.477140    4.069070     1XA   0 -0.52000 -0.52000 FBAT O4     30
  18    26 1     0 0     0 0     0 0     0 0     0 0   -0.065482    1.260980    0.747694     1XA   0 -0.52000 -0.52000 FBAT O5     31
  15    26 2     0 0     0 0     0 0     0 0     0 0    0.714062    2.934970    1.950210     1XA   0 -0.52000 -0.52000 FBAT O6     32
   24    [FECXEQ,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1    11 2    13 1     0 0     0 0     0 0    4.828910    2.979070    4.246580     1XA   0  0.39000  0.39000 UNCH C1      1
   2     1 1     3 1    12 2     0 0     0 0     0 0    3.349740    2.878910    4.413750     1XA   0  0.55560  0.55560 UNCH C2      2
   2     2 1     4 1     6 2     0 0     0 0     0 0    2.789520    1.511890    4.651970     1XA   0  0.01440  0.01440 UNCH C3      3
   2     3 1     5 2    14 1     0 0     0 0     0 0    3.352860    0.758832    5.758870     1XA   0 -0.15000 -0.15000 UNCH C4      4
   2     4 2    10 1    15 1     0 0     0 0     0 0    4.435970    1.099120    6.470710     1XA   0 -0.05000 -0.05000 UNCH C5      5
   2     3 2     7 1     8 1     0 0     0 0     0 0    1.752740    1.094050    3.879990     1XA   0 -0.27640 -0.27640 UNCH C6      6
   3     6 1    16 1    17 1    18 1     0 0     0 0    1.195840    1.891790    2.717140     1XA   0  0.13820  0.13820 UNCH C7      7
   3     6 1    19 1    20 1    21 1     0 0     0 0    1.018020   -0.217637    4.043230     1XA   0  0.13820  0.13820 UNCH C8      8
   3    10 1    22 1    23 1    24 1     0 0     0 0    6.401620    2.303300    7.340680     1XA   0  0.36910  0.36910 UNCH C9      9
  25     5 1     9 1    11 1     0 0     0 0     0 0    5.341300    2.141830    6.332640     1XA   0 -0.42710 -0.42710 UNCH N1     10
  25     1 2    10 1     0 0     0 0     0 0     0 0    5.727280    2.646450    5.118270     1XA   0 -0.49200 -0.49200 UNCH N2     11
  15     2 2     0 0     0 0     0 0     0 0     0 0    2.680380    3.895740    4.280770     1XA   0 -0.57000 -0.57000 UNCH O1     12
  41     1 1     0 0     0 0     0 0     0 0     0 0    5.141220    3.392320    3.275480     1XA   0  0.06000  0.06000 UNCH H1     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.827680   -0.130322    6.089400     1XA   0  0.15000  0.15000 UNCH H4     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.678130    0.476584    7.331640     1XA   0  0.15000  0.15000 UNCH H5     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.899420    2.623910    2.312790     1XA   0  0.00000  0.00000 UNCH H71    16
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.279774    2.408520    3.020420     1XA   0  0.00000  0.00000 UNCH H72    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.951042    1.226040    1.881480     1XA   0  0.00000  0.00000 UNCH H73    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.361100   -0.832788    4.875520     1XA   0  0.00000  0.00000 UNCH H81    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    1.125250   -0.821920    3.135670     1XA   0  0.00000  0.00000 UNCH H82    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.048814   -0.027108    4.204320     1XA   0  0.00000  0.00000 UNCH H83    21
  41     9 1     0 0     0 0     0 0     0 0     0 0    5.992580    2.209370    8.352690     1XA   0  0.00000  0.00000 UNCH H91    22
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.860120    3.295500    7.263050     1XA   0  0.00000  0.00000 UNCH H92    23
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.179960    1.545350    7.201560     1XA   0  0.00000  0.00000 UNCH H93    24
   18    [FEGSEP,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     2 1     3 1     4 1     7 1     0 0     0 0   -0.677776    1.157200    7.780260     1XA   0  1.24240  1.24240 UNCH P1      1
  16     1 1    11 1     0 0     0 0     0 0     0 0    0.856464    1.019620    7.334390     1XA   0 -0.77120 -0.77120 UNCH O1      2
  16     1 1    12 1     0 0     0 0     0 0     0 0   -1.388540    0.464166    6.519030     1XA   0 -0.77120 -0.77120 UNCH O2      3
  18     1 1     0 0     0 0     0 0     0 0     0 0   -1.123250    2.565990    7.978750     1XA   0 -0.70000 -0.70000 UNCH O3      4
  15    10 2     0 0     0 0     0 0     0 0     0 0   -4.077310    0.698516   10.456200     1XA   0 -0.57000 -0.57000 UNCH O4      5
  25     7 1    10 1    14 1     0 0     0 0     0 0   -2.315750   -0.276221    9.336410     1XA   0 -0.73010 -0.73010 UNCH N1      6
   3     1 1     6 1     8 1    13 1     0 0     0 0   -0.913027    0.012702    9.153020     1XA   0  0.30010  0.30010 UNCH C1      7
   3     7 1     9 1    15 1    16 1     0 0     0 0   -0.514013    0.576686   10.505900     1XA   0  0.00000  0.00000 UNCH C2      8
   3     8 1    10 1    17 1    18 1     0 0     0 0   -1.773190    1.297140   10.987500     1XA   0  0.06100  0.06100 UNCH C3      9
   2     5 2     6 1     9 1     0 0     0 0     0 0   -2.881310    0.565256   10.273000     1XA   0  0.56900  0.56900 UNCH C4     10
  42     2 1     0 0     0 0     0 0     0 0     0 0    1.260640    0.139186    7.440940     1XA   0  0.50000  0.50000 UNCH H1     11
  42     3 1     0 0     0 0     0 0     0 0     0 0   -1.437000    1.089700    5.768510     1XA   0  0.50000  0.50000 UNCH H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.396481   -0.926819    8.934970     1XA   0  0.00000  0.00000 UNCH H3     13
  43     6 1     0 0     0 0     0 0     0 0     0 0   -2.916090   -0.652640    8.609470     1XA   0  0.37000  0.37000 UNCH H4     14
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.354478    1.239490   10.459500     1XA   0  0.00000  0.00000 UNCH H5     15
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.283381   -0.242267   11.198700     1XA   0  0.00000  0.00000 UNCH H6     16
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.780740    2.346220   10.678900     1XA   0  0.00000  0.00000 UNCH H7     17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.890720    1.221750   12.071200     1XA   0  0.00000  0.00000 UNCH H8     18
   14    [FEHDAX,14,14,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     3 1     4 2     0 0     0 0     0 0    0.675974    2.676220    0.891259     1XA   0 -0.08000 -0.08000 UNCH C1      1
   3     1 1     3 1     5 1     8 1     0 0     0 0    0.191911    3.485840    1.942800     1XA   0 -0.06000 -0.06000 UNCH C2      2
   3     1 1     2 1     9 1    10 1     0 0     0 0    1.697180    3.028010    1.791930     1XA   0 -0.16000 -0.16000 UNCH C3      3
   2     1 2    11 1    12 1     0 0     0 0     0 0    0.392619    2.027890   -0.217280     1XA   0 -0.30000 -0.30000 UNCH C4      4
   2     2 1     6 2     7 1     0 0     0 0     0 0   -0.623479    2.863400    3.003690     1XA   0  0.63000  0.63000 UNCH C5      5
  15     5 2     0 0     0 0     0 0     0 0     0 0   -0.244775    2.823020    4.165640     1XA   0 -0.57000 -0.57000 UNCH O1      6
  25     5 1    13 1    14 1     0 0     0 0     0 0   -1.830610    2.369890    2.609990     1XA   0 -0.80000 -0.80000 UNCH N1      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.024411    4.523440    1.724050     1XA   0  0.10000  0.10000 UNCH H1      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.063830    2.259480    2.459450     1XA   0  0.10000  0.10000 UNCH H2      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.417600    3.766040    1.468910     1XA   0  0.10000  0.10000 UNCH H3     10
  41     4 1     0 0     0 0     0 0     0 0     0 0   -0.611685    2.013450   -0.624142     1XA   0  0.15000  0.15000 UNCH H4     11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.165820    1.492090   -0.758142     1XA   0  0.15000  0.15000 UNCH H5     12
  43     7 1     0 0     0 0     0 0     0 0     0 0   -2.077970    2.289560    1.634890     1XA   0  0.37000  0.37000 UNCH H6     13
  43     7 1     0 0     0 0     0 0     0 0     0 0   -2.371330    1.863100    3.297200     1XA   0  0.37000  0.37000 UNCH H7     14
   25    [FEJJEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15     2 2     0 0     0 0     0 0     0 0     0 0    0.964715    5.881010    0.417047     1XA   0 -0.57000 -0.57000 UNCH O1      1
   2     1 2     3 1     5 1     0 0     0 0     0 0    0.775867    5.448090   -0.697859     1XA   0  0.70100  0.70100 UNCH C1      2
   2     2 1     4 1     6 2     0 0     0 0     0 0    1.130470    4.235960   -1.433580     1XA   0 -0.17500 -0.17500 UNCH C2      3
   3     3 1     5 1     8 1    16 1     0 0     0 0    0.065321    4.640480   -2.444570     1XA   0  0.36300  0.36300 UNCH C3      4
  25     2 1     4 1    15 1     0 0     0 0     0 0    0.045302    5.922390   -1.736710     1XA   0 -0.65500 -0.65500 UNCH N1      5
   1     3 2     7 2     0 0     0 0     0 0     0 0    1.872060    3.208710   -1.218280     1XA   0 -0.09900 -0.09900 UNCH C4      6
   2     6 2    17 1    18 1     0 0     0 0     0 0    2.622010    2.173520   -0.995106     1XA   0 -0.23500 -0.23500 UNCH C5      7
   3     4 1     9 1    19 1    20 1     0 0     0 0   -1.259100    3.876620   -2.366830     1XA   0  0.14350  0.14350 UNCH C6      8
   2     8 1    10 2    14 1     0 0     0 0     0 0   -2.336380    4.592160   -3.147770     1XA   0 -0.14350 -0.14350 UNCH C7      9
   2     9 2    11 1    21 1     0 0     0 0     0 0   -2.356580    4.538210   -4.548420     1XA   0 -0.15000 -0.15000 UNCH C8     10
   2    10 1    12 2    22 1     0 0     0 0     0 0   -3.342430    5.215220   -5.267820     1XA   0 -0.15000 -0.15000 UNCH C9     11
   2    11 2    13 1    23 1     0 0     0 0     0 0   -4.316640    5.950700   -4.595810     1XA   0 -0.15000 -0.15000 UNCH C10    12
   2    12 1    14 2    24 1     0 0     0 0     0 0   -4.307900    6.008540   -3.203670     1XA   0 -0.15000 -0.15000 UNCH C11    13
   2     9 1    13 2    25 1     0 0     0 0     0 0   -3.323120    5.332730   -2.481690     1XA   0 -0.15000 -0.15000 UNCH C12    14
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.750194    6.501240   -1.511040     1XA   0  0.37000  0.37000 UNCH H1     15
  41     4 1     0 0     0 0     0 0     0 0     0 0    0.433183    4.759000   -3.471830     1XA   0  0.00000  0.00000 UNCH H2     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.919640    1.517100   -1.804480     1XA   0  0.15000  0.15000 UNCH H3     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.982670    1.961000    0.005272     1XA   0  0.15000  0.15000 UNCH H4     18
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.583450    3.740580   -1.326540     1XA   0  0.00000  0.00000 UNCH H5     19
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.134520    2.866850   -2.778480     1XA   0  0.00000  0.00000 UNCH H6     20
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.605650    3.967280   -5.090190     1XA   0  0.15000  0.15000 UNCH H7     21
  41    11 1     0 0     0 0     0 0     0 0     0 0   -3.351400    5.168050   -6.353800     1XA   0  0.15000  0.15000 UNCH H8     22
  41    12 1     0 0     0 0     0 0     0 0     0 0   -5.084730    6.476380   -5.157150     1XA   0  0.15000  0.15000 UNCH H9     23
  41    13 1     0 0     0 0     0 0     0 0     0 0   -5.071120    6.578470   -2.679770     1XA   0  0.15000  0.15000 UNCH H10    24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -3.336930    5.384900   -1.395030     1XA   0  0.15000  0.15000 UNCH H11    25
   38    [FEJKIO,38,38,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  32     2 1     3 1     4 1     8 1     0 0     0 0    0.032410    0.769419    8.342250     1XA   0 -0.95900 -0.95900 CHGB N1      1
   3     1 1     9 1    10 1    20 1     0 0     0 0   -0.304334    1.243880    9.752550     1XA   0  0.50300  0.50300 CHGB C1      2
   3     1 1    11 1    12 1    21 1     0 0     0 0   -1.085760    1.071360    7.348360     1XA   0  0.50300  0.50300 CHGB C2      3
   3     1 1     5 1    13 1    14 1     0 0     0 0    1.360180    1.336070    7.845290     1XA   0  0.59800  0.59800 CHGB C3      4
   3     4 1     6 1     7 1    15 1     0 0     0 0    2.545020    0.875886    8.629800     1XA   0 -0.19500 -0.19500 CHGB C4      5
   3     5 1     7 1    16 1    17 1     0 0     0 0    3.087730    1.676800    9.788880     1XA   0 -0.20000 -0.20000 CHGB C5      6
   3     5 1     6 1    18 1    19 1     0 0     0 0    3.854030    1.612720    8.497560     1XA   0 -0.20000 -0.20000 CHGB C6      7
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.183467   -0.250569    8.365440     1XA   0  0.45000  0.45000 CHGB H1      8
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.489421    0.897297   10.419400     1XA   0  0.00000  0.00000 CHGB H2      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.323922    2.338820    9.728410     1XA   0  0.00000  0.00000 CHGB H3     10
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.802756    0.620013    6.392170     1XA   0  0.00000  0.00000 CHGB H4     11
  41     3 1     0 0     0 0     0 0     0 0     0 0   -1.135100    2.160920    7.243620     1XA   0  0.00000  0.00000 CHGB H5     12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.260200    2.427880    7.844610     1XA   0  0.00000  0.00000 CHGB H6     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.469330    0.996284    6.809260     1XA   0  0.00000  0.00000 CHGB H7     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.622450   -0.206297    8.669970     1XA   0  0.10000  0.10000 CHGB H8     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    3.511310    1.145930   10.637200     1XA   0  0.10000  0.10000 CHGB H9     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.655180    2.636700   10.049500     1XA   0  0.10000  0.10000 CHGB H10    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.774530    1.034570    8.486180     1XA   0  0.10000  0.10000 CHGB H11    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.910340    2.515140    7.896800     1XA   0  0.10000  0.10000 CHGB H12    19
   3     2 1    22 1    23 1    24 1     0 0     0 0   -1.664760    0.680033   10.231400     1XA   0  0.50300  0.50300 CHGB C2B    20
   3     3 1    22 1    25 1    26 1     0 0     0 0   -2.446190    0.507509    7.827260     1XA   0  0.50300  0.50300 CHGB C1B    21
  32    20 1    21 1    27 1    28 1     0 0     0 0   -2.782930    0.981971    9.237550     1XA   0 -0.95900 -0.95900 CHGB N1B    22
  41    20 1     0 0     0 0     0 0     0 0     0 0   -1.947770    1.131380   11.187600     1XA   0  0.00000  0.00000 CHGB H4B    23
  41    20 1     0 0     0 0     0 0     0 0     0 0   -1.615420   -0.409529   10.336200     1XA   0  0.00000  0.00000 CHGB H5B    24
  41    21 1     0 0     0 0     0 0     0 0     0 0   -3.239940    0.854094    7.160450     1XA   0  0.00000  0.00000 CHGB H2B    25
  41    21 1     0 0     0 0     0 0     0 0     0 0   -2.426600   -0.587432    7.851400     1XA   0  0.00000  0.00000 CHGB H3B    26
   3    22 1    29 1    30 1    31 1     0 0     0 0   -4.110700    0.415317    9.734510     1XA   0  0.59800  0.59800 CHGB C3B    27
  44    22 1     0 0     0 0     0 0     0 0     0 0   -2.933990    2.001960    9.214360     1XA   0  0.45000  0.45000 CHGB H1B    28
   3    27 1    32 1    33 1    34 1     0 0     0 0   -5.295540    0.875504    8.950000     1XA   0 -0.19500 -0.19500 CHGB C4B    29
  41    27 1     0 0     0 0     0 0     0 0     0 0   -4.010720   -0.676491    9.735190     1XA   0  0.00000  0.00000 CHGB H6B    30
  41    27 1     0 0     0 0     0 0     0 0     0 0   -4.219860    0.755106   10.770500     1XA   0  0.00000  0.00000 CHGB H7B    31
   3    29 1    33 1    35 1    36 1     0 0     0 0   -5.838250    0.074589    7.790930     1XA   0 -0.20000 -0.20000 CHGB C5B    32
   3    29 1    32 1    37 1    38 1     0 0     0 0   -6.604550    0.138667    9.082240     1XA   0 -0.20000 -0.20000 CHGB C6B    33
  41    29 1     0 0     0 0     0 0     0 0     0 0   -5.372970    1.957690    8.909830     1XA   0  0.10000  0.10000 CHGB H8B    34
  41    32 1     0 0     0 0     0 0     0 0     0 0   -6.261830    0.605462    6.942600     1XA   0  0.10000  0.10000 CHGB H9B    35
  41    32 1     0 0     0 0     0 0     0 0     0 0   -5.405700   -0.885310    7.530290     1XA   0  0.10000  0.10000 CHGB H10B   36
  41    33 1     0 0     0 0     0 0     0 0     0 0   -7.525050    0.716822    9.093620     1XA   0  0.10000  0.10000 CHGB H11B   37
  41    33 1     0 0     0 0     0 0     0 0     0 0   -6.660870   -0.763748    9.683000     1XA   0  0.10000  0.10000 CHGB H12B   38
   20    [FELYIE,20,20,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0    2.271640    1.821230    2.589990     1XA   0 -0.38000 -0.38000 UNCH S1      1
  16     6 1     9 1     0 0     0 0     0 0     0 0    5.948650    1.279990    1.227570     1XA   0 -0.28000 -0.28000 UNCH O1      2
  16    11 1    16 1     0 0     0 0     0 0     0 0    2.555260    1.061960   -2.025350     1XA   0 -0.68000 -0.68000 UNCH O2      3
  25     5 1    10 1    15 1     0 0     0 0     0 0    3.509220    0.415929    0.621977     1XA   0 -0.73010 -0.73010 UNCH N1      4
   2     1 2     4 1     6 1     0 0     0 0     0 0    3.577360    1.281360    1.695420     1XA   0  0.52500  0.52500 UNCH C1      5
   2     2 1     5 1     7 2     0 0     0 0     0 0    4.918020    1.729520    2.023010     1XA   0  0.05500  0.05500 UNCH C2      6
   2     6 2     8 1    12 1     0 0     0 0     0 0    5.447200    2.555540    3.002580     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 1     9 2    13 1     0 0     0 0     0 0    6.847110    2.607770    2.795430     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     2 1     8 2    14 1     0 0     0 0     0 0    7.100300    1.814880    1.704040     1XA   0 -0.01000 -0.01000 UNCH C5      9
   3     4 1    11 1    17 1    18 1     0 0     0 0    2.316320   -0.190581    0.034887     1XA   0  0.30010  0.30010 UNCH C6     10
   3     3 1    10 1    19 1    20 1     0 0     0 0    1.642120    0.733419   -0.979415     1XA   0  0.28000  0.28000 UNCH C7     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.888620    3.062080    3.778500     1XA   0  0.15000  0.15000 UNCH H1     12
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.579250    3.155970    3.371770     1XA   0  0.15000  0.15000 UNCH H2     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    8.000070    1.542530    1.169590     1XA   0  0.15000  0.15000 UNCH H3     14
  43     4 1     0 0     0 0     0 0     0 0     0 0    4.401320    0.178226    0.195268     1XA   0  0.37000  0.37000 UNCH H4     15
  42     3 1     0 0     0 0     0 0     0 0     0 0    3.288480    1.542180   -1.600120     1XA   0  0.40000  0.40000 UNCH H5     16
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.615310   -0.473648    0.825285     1XA   0  0.00000  0.00000 UNCH H6     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.659620   -1.102040   -0.466163     1XA   0  0.00000  0.00000 UNCH H7     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.298840    1.665620   -0.521334     1XA   0  0.00000  0.00000 UNCH H8     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.779107    0.233647   -1.429170     1XA   0  0.00000  0.00000 UNCH H9     20
   25    [FELYUQ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    10 1     6 2     2 1     0 0     0 0     0 0    6.719720    3.612790    2.766440     1XA   0  0.11700  0.11700 FELY C1      1
   2     1 1    15 1     3 2     0 0     0 0     0 0    5.890810    2.692220    3.420900     1XA   0 -0.15000 -0.15000 FELY C2      2
   2     2 2    16 1     4 1     0 0     0 0     0 0    4.491780    2.792720    3.358130     1XA   0 -0.15000 -0.15000 FELY C3      3
   2     3 1     7 1     5 2     0 0     0 0     0 0    3.890040    3.823240    2.633770     1XA   0  0.08620  0.08620 FELY C4      4
   2     4 2    17 1     6 1     0 0     0 0     0 0    4.703580    4.748710    1.974540     1XA   0 -0.15000 -0.15000 FELY C5      5
   2     1 2     5 1    18 1     0 0     0 0     0 0    6.098890    4.643500    2.041570     1XA   0 -0.15000 -0.15000 FELY C6      6
   2     4 1     9 1     8 2     0 0     0 0     0 0    2.408170    3.974180    2.534330     1XA   0  0.42280  0.42280 FELY C7      7
  15     7 2     0 0     0 0     0 0     0 0     0 0    1.930070    4.862940    1.832160     1XA   0 -0.57000 -0.57000 FELY O1      8
   3     7 1    21 1    20 1    19 1     0 0     0 0    1.524520    3.023890    3.299080     1XA   0  0.06100  0.06100 FELY C8      9
  25     1 1    12 1    11 1     0 0     0 0     0 0    8.139220    3.527410    2.806220     1XA   0 -0.14150 -0.14150 FELY N1     10
  16    10 1    22 1     0 0     0 0     0 0     0 0    8.825040    4.532510    2.081190     1XA   0 -0.43550 -0.43550 FELY O2     11
   2    10 1    14 1    13 2     0 0     0 0     0 0    8.925100    2.683800    3.583150     1XA   0  0.56900  0.56900 FELY C9     12
  15    12 2     0 0     0 0     0 0     0 0     0 0    8.516110    1.774270    4.305130     1XA   0 -0.57000 -0.57000 FELY O3     13
   3    12 1    25 1    24 1    23 1     0 0     0 0   10.412600    2.938900    3.486800     1XA   0  0.06100  0.06100 FELY C10    14
  41     2 1     0 0     0 0     0 0     0 0     0 0    6.300620    1.865350    3.994300     1XA   0  0.15000  0.15000 FELY H1     15
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.904160    2.046460    3.885540     1XA   0  0.15000  0.15000 FELY H2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.258630    5.564640    1.406780     1XA   0  0.15000  0.15000 FELY H3     17
  41     6 1     0 0     0 0     0 0     0 0     0 0    6.686710    5.399040    1.525460     1XA   0  0.15000  0.15000 FELY H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.746300    3.075140    4.368210     1XA   0  0.00000  0.00000 FELY H5     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.478564    3.314170    3.158440     1XA   0  0.00000  0.00000 FELY H6     20
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.649600    2.005630    2.922120     1XA   0  0.00000  0.00000 FELY H7     21
  42    11 1     0 0     0 0     0 0     0 0     0 0    8.859620    4.127750    1.194510     1XA   0  0.40000  0.40000 FELY H8     22
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.752600    2.808360    2.455800     1XA   0  0.00000  0.00000 FELY H9     23
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.646500    3.946310    3.841750     1XA   0  0.00000  0.00000 FELY H10    24
  41    14 1     0 0     0 0     0 0     0 0     0 0   10.946400    2.220980    4.117090     1XA   0  0.00000  0.00000 FELY H11    25
   25    [FEMGEJ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    12 2     0 0     0 0     0 0     0 0     0 0    5.554860    2.634650    4.275340     1XA   0 -0.90000 -0.90000 FEMG O1      1
  18    12 1     0 0     0 0     0 0     0 0     0 0    6.859760    1.573880    5.780210     1XA   0 -0.90000 -0.90000 FEMG O2      2
   3     4 1    10 1    11 1    13 1     0 0     0 0    4.170300    0.794401    6.939220     1XA   0 -0.06000 -0.06000 FEMG C1      3
   2     3 1     5 2    14 1     0 0     0 0     0 0    3.905230   -0.537672    7.493040     1XA   0 -0.19000 -0.19000 FEMG C2      4
   2     4 2     6 1    15 1     0 0     0 0     0 0    2.792430   -1.058560    8.033760     1XA   0 -0.28820 -0.28820 FEMG C3      5
   3     5 1     7 1    16 1    17 1     0 0     0 0    1.428070   -0.470151    8.262630     1XA   0  0.13820  0.13820 FEMG C4      6
   3     6 1     8 1    18 1    19 1     0 0     0 0    1.125160    0.971781    7.852980     1XA   0  0.00000  0.00000 FEMG C5      7
   3     7 1     9 1    20 1    21 1     0 0     0 0    0.876210    1.182730    6.354600     1XA   0  0.00000  0.00000 FEMG C6      8
   3     8 1    10 1    22 1    23 1     0 0     0 0    2.033140    0.800349    5.434060     1XA   0  0.09500  0.09500 FEMG C7      9
   3     3 1     9 1    11 1    24 1     0 0     0 0    3.311130    1.429490    5.880750     1XA   0 -0.19500 -0.19500 FEMG C8     10
   3     3 1    10 1    12 1    25 1     0 0     0 0    4.649670    0.838259    5.490130     1XA   0 -0.24700 -0.24700 FEMG C9     11
   2     1 2     2 1    11 1     0 0     0 0     0 0    5.762670    1.748070    5.162310     1XA   0  0.94700  0.94700 FEMG C10    12
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.671690    1.464910    7.633310     1XA   0  0.10000  0.10000 FEMG H4     13
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.776840   -1.193100    7.455010     1XA   0  0.15000  0.15000 FEMG H5     14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.873650   -2.090920    8.374550     1XA   0  0.15000  0.15000 FEMG H6     15
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.242700   -0.544359    9.342630     1XA   0  0.00000  0.00000 FEMG H7     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.692930   -1.132020    7.787270     1XA   0  0.00000  0.00000 FEMG H8     17
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.206956    1.277200    8.372710     1XA   0  0.00000  0.00000 FEMG H9     18
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.903210    1.650510    8.220270     1XA   0  0.00000  0.00000 FEMG H10    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.640782    2.244070    6.202170     1XA   0  0.00000  0.00000 FEMG H11    20
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.016980    0.623620    6.050090     1XA   0  0.00000  0.00000 FEMG H12    21
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.115690   -0.290067    5.363270     1XA   0  0.00000  0.00000 FEMG H13    22
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.805590    1.148340    4.419150     1XA   0  0.00000  0.00000 FEMG H14    23
  41    10 1     0 0     0 0     0 0     0 0     0 0    3.246050    2.514360    5.868400     1XA   0  0.10000  0.10000 FEMG H15    24
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.622810   -0.086909    4.925940     1XA   0  0.10000  0.10000 FEMG H16    25
   18    [FENCOQ,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     5 1     4 1     0 0     0 0     0 0     0 0    1.621500    6.987790    4.233700     1XA   0 -0.11710 -0.11710 FENC O1      1
  18     4 1     0 0     0 0     0 0     0 0     0 0    1.621500    7.677820    2.055550     1XA   0 -0.63300 -0.63300 FENC O2      2
  16    12 1     6 1     0 0     0 0     0 0     0 0    1.621500    1.210380    3.890570     1XA   0 -0.33700 -0.33700 FENC O3      3
  31     1 1     2 1     7 2     0 0     0 0     0 0    1.621500    6.698510    2.833380     1XA   0  0.95300  0.95300 FENC N1      4
  25     1 1     8 2     0 0     0 0     0 0     0 0    1.621500    5.777780    4.915060     1XA   0 -0.40970 -0.40970 FENC N2      5
  25     3 1    10 2     0 0     0 0     0 0     0 0    1.621500    2.525500    3.408170     1XA   0 -0.51300 -0.51300 FENC N3      6
   2     4 2     9 1     8 1     0 0     0 0     0 0    1.621500    5.373520    2.687900     1XA   0 -0.26300 -0.26300 FENC C1      7
   2     5 2     7 1    10 1     0 0     0 0     0 0    1.621500    4.807620    3.989290     1XA   0  0.20280  0.20280 FENC C2      8
   3     7 1    17 1    14 1    13 1     0 0     0 0    1.621500    4.770170    1.347790     1XA   0  0.18100  0.18100 FENC C3      9
   2     6 2     8 1    11 1     0 0     0 0     0 0    1.621500    3.394810    4.380060     1XA   0  0.47500  0.47500 FENC C4     10
   3    10 1    18 1    16 1    15 1     0 0     0 0    1.621500    2.996880    5.840610     1XA   0  0.06100  0.06100 FENC C5     11
  42     3 1     0 0     0 0     0 0     0 0     0 0    1.621500    0.679997    3.071140     1XA   0  0.40000  0.40000 FENC H1     12
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.621500    5.519740    0.550056     1XA   0  0.00000  0.00000 FENC H2     13
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.509080    4.144600    1.208940     1XA   0  0.00000  0.00000 FENC H3     14
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.621500    3.857910    6.511570     1XA   0  0.00000  0.00000 FENC H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.512160    2.397390    6.052120     1XA   0  0.00000  0.00000 FENC H5     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    0.733919    4.144600    1.208940     1XA   0  0.00000  0.00000 FENC H3A    17
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.730839    2.397390    6.052120     1XA   0  0.00000  0.00000 FENC H5A    18
   17    [FENHAH,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 1     5 2     6 1     0 0     0 0     0 0   -1.660630    0.855406    0.576643     1XA   0  0.43000  0.43000 UNCH C1      1
  25     1 1     3 2     0 0     0 0     0 0     0 0   -1.225710   -0.320584    1.158670     1XA   0 -0.56530 -0.56530 UNCH N2      2
   2     2 2     4 1    10 1     0 0     0 0     0 0   -2.090160   -1.197890    0.709614     1XA   0  0.29810  0.29810 UNCH C3      3
  16     3 1     5 1     0 0     0 0     0 0     0 0   -3.033050   -0.658526   -0.113042     1XA   0 -0.01910 -0.01910 UNCH O4      4
  25     1 2     4 1     0 0     0 0     0 0     0 0   -2.750160    0.703991   -0.204841     1XA   0 -0.40970 -0.40970 UNCH N5      5
   2     1 1     7 2     8 1     0 0     0 0     0 0   -1.007260    2.162360    0.770067     1XA   0  0.71600  0.71600 UNCH C6      6
  15     6 2     0 0     0 0     0 0     0 0     0 0    0.002555    2.318240    1.452540     1XA   0 -0.57000 -0.57000 UNCH O7      7
  25     6 1     9 1    11 1     0 0     0 0     0 0   -1.624300    3.209190    0.103611     1XA   0 -0.73010 -0.73010 UNCH N8      8
   3     8 1    12 1    13 1    14 1     0 0     0 0   -1.059430    4.530920    0.078679     1XA   0  0.30010  0.30010 UNCH C9      9
   3     3 1    15 1    16 1    17 1     0 0     0 0   -2.181530   -2.645780    0.962676     1XA   0  0.18000  0.18000 UNCH C10    10
  43     8 1     0 0     0 0     0 0     0 0     0 0   -2.386990    2.970840   -0.522155     1XA   0  0.37000  0.37000 UNCH H8     11
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.845120    5.240310   -0.190868     1XA   0  0.00000  0.00000 UNCH H91    12
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.264900    4.556600   -0.671606     1XA   0  0.00000  0.00000 UNCH H92    13
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.644309    4.787500    1.056910     1XA   0  0.00000  0.00000 UNCH H93    14
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.380720   -2.972450    1.632680     1XA   0  0.00000  0.00000 UNCH H101   15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.094000   -3.205170    0.026623     1XA   0  0.00000  0.00000 UNCH H102   16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -3.139820   -2.894210    1.428240     1XA   0  0.00000  0.00000 UNCH H103   17
   31    [FENJIR,31,31,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 1     9 1     0 0     0 0     0 0     0 0    2.221010    3.362580    5.205760     1XA   0 -0.46000 -0.46000 UNCH S1      1
   3     1 1     3 1    15 1    16 1     0 0     0 0    1.329550    4.919320    5.496580     1XA   0  0.23000  0.23000 UNCH C2      2
   3     2 1     4 1    17 1    18 1     0 0     0 0    1.936820    5.907120    4.515160     1XA   0  0.30010  0.30010 UNCH C3      3
  25     3 1     5 1     9 1     0 0     0 0     0 0    2.263790    5.153560    3.311690     1XA   0 -0.66020 -0.66020 UNCH N4      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    1.263610    4.863310    2.362040     1XA   0  0.50000  0.50000 UNCH C5      5
  49     5 2     0 0     0 0     0 0     0 0     0 0    0.024737    5.826810    1.831690     1XA   0 -0.38000 -0.38000 UNCH S5      6
  25     5 1     8 1    19 1     0 0     0 0     0 0    1.440520    3.573540    1.891890     1XA   0 -0.73010 -0.73010 UNCH N6      7
   3     7 1     9 1    11 1    12 1     0 0     0 0    2.721350    3.024660    2.325210     1XA   0  0.30010  0.30010 UNCH C7      8
   3     1 1     4 1     8 1    10 1     0 0     0 0    3.052330    3.945460    3.580010     1XA   0  0.80010  0.80010 UNCH C71     9
  26     9 1    13 1    14 1     0 0     0 0     0 0    4.428380    4.308190    3.954900     1XA   0 -0.81000 -0.81000 UNCH N71    10
   3     8 1    20 1    21 1    22 1     0 0     0 0    3.677180    3.203020    1.130420     1XA   0  0.00000  0.00000 UNCH C8     11
   3     8 1    23 1    24 1    25 1     0 0     0 0    2.591310    1.526920    2.619470     1XA   0  0.00000  0.00000 UNCH C9     12
   3    10 1    26 1    27 1    28 1     0 0     0 0    5.106450    5.281460    3.105480     1XA   0  0.27000  0.27000 UNCH C10    13
   3    10 1    29 1    30 1    31 1     0 0     0 0    5.304220    3.168890    4.218510     1XA   0  0.27000  0.27000 UNCH C11    14
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.431210    5.253090    6.532510     1XA   0  0.00000  0.00000 UNCH H21    15
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.269300    4.750690    5.284220     1XA   0  0.00000  0.00000 UNCH H22    16
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.860380    6.340900    4.915940     1XA   0  0.00000  0.00000 UNCH H31    17
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.251390    6.733520    4.308320     1XA   0  0.00000  0.00000 UNCH H32    18
  43     7 1     0 0     0 0     0 0     0 0     0 0    0.902924    3.239560    1.100540     1XA   0  0.37000  0.37000 UNCH H6     19
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.760140    4.252140    0.826591     1XA   0  0.00000  0.00000 UNCH H81    20
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.300800    2.664130    0.251291     1XA   0  0.00000  0.00000 UNCH H82    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.676290    2.811970    1.335600     1XA   0  0.00000  0.00000 UNCH H83    22
  41    12 1     0 0     0 0     0 0     0 0     0 0    3.513020    1.121760    3.048110     1XA   0  0.00000  0.00000 UNCH H91    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.377940    0.965743    1.701480     1XA   0  0.00000  0.00000 UNCH H92    24
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.763330    1.306700    3.300750     1XA   0  0.00000  0.00000 UNCH H93    25
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.492130    6.160970    2.890190     1XA   0  0.00000  0.00000 UNCH H101   26
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.453870    4.861850    2.158460     1XA   0  0.00000  0.00000 UNCH H102   27
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.992180    5.665790    3.626000     1XA   0  0.00000  0.00000 UNCH H103   28
  41    14 1     0 0     0 0     0 0     0 0     0 0    6.245340    3.512970    4.664000     1XA   0  0.00000  0.00000 UNCH H111   29
  41    14 1     0 0     0 0     0 0     0 0     0 0    5.555260    2.608050    3.314390     1XA   0  0.00000  0.00000 UNCH H112   30
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.875610    2.467930    4.940990     1XA   0  0.00000  0.00000 UNCH H113   31
   34    [FENJOX,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     2 1     0 0     0 0     0 0     0 0    8.097250    3.632570    1.779210     1XA   0 -0.37100 -0.37100 FENJ S1      1
   2     1 1     6 1     3 2     0 0     0 0     0 0    6.494860    2.960450    1.540410     1XA   0  0.53000  0.53000 FENJ C2      2
  25     2 2     4 1     0 0     0 0     0 0     0 0    6.157270    2.673520    0.316498     1XA   0 -0.69600 -0.69600 FENJ N3      3
   3     3 1    34 1    16 1     5 1     0 0     0 0    7.297900    2.936240   -0.585106     1XA   0  0.24600  0.24600 FENJ C4      4
   3     1 1     4 1    18 1    17 1     0 0     0 0    8.206990    3.991300    0.019605     1XA   0  0.23000  0.23000 FENJ C5      5
   3     2 1    10 1     9 1     7 1     0 0     0 0    5.539520    2.722850    2.741700     1XA   0  0.36110  0.36110 FENJ C6      6
   3     6 1    20 1    19 1     8 1     0 0     0 0    6.142020    1.643990    3.672290     1XA   0  0.00000  0.00000 FENJ C7      7
   3     7 1    23 1    22 1    21 1     0 0     0 0    6.311460    0.272621    3.024440     1XA   0  0.00000  0.00000 FENJ C8      8
   3     6 1    26 1    25 1    24 1     0 0     0 0    5.344390    4.055850    3.482000     1XA   0  0.00000  0.00000 FENJ C9      9
  25     6 1    27 1    11 1     0 0     0 0     0 0    4.262630    2.294110    2.097670     1XA   0 -0.73010 -0.73010 FENJ N10    10
   2    10 1    13 1    12 2     0 0     0 0     0 0    3.027320    1.934950    2.586390     1XA   0  0.50000  0.50000 FENJ C11    11
  49    11 2     0 0     0 0     0 0     0 0     0 0    2.647990    1.821370    4.216480     1XA   0 -0.38000 -0.38000 FENJ S11    12
  25    11 1    15 1    14 1     0 0     0 0     0 0    2.101410    1.673000    1.561220     1XA   0 -0.66020 -0.66020 FENJ N12    13
   3    13 1    30 1    29 1    28 1     0 0     0 0    0.866190    0.927377    1.797100     1XA   0  0.30010  0.30010 FENJ C13    14
   3    13 1    33 1    32 1    31 1     0 0     0 0    2.190380    2.293070    0.240084     1XA   0  0.30010  0.30010 FENJ C14    15
  41     4 1     0 0     0 0     0 0     0 0     0 0    6.925080    3.275400   -1.557460     1XA   0  0.00000  0.00000 FENJ H41    16
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.816320    4.996850   -0.164863     1XA   0  0.00000  0.00000 FENJ H51    17
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.230980    3.926380   -0.356403     1XA   0  0.00000  0.00000 FENJ H52    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    5.529250    1.524150    4.570980     1XA   0  0.00000  0.00000 FENJ H71    19
  41     7 1     0 0     0 0     0 0     0 0     0 0    7.123960    1.969930    4.037330     1XA   0  0.00000  0.00000 FENJ H72    20
  41     8 1     0 0     0 0     0 0     0 0     0 0    5.352790   -0.140784    2.697960     1XA   0  0.00000  0.00000 FENJ H81    21
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.982190    0.314580    2.161250     1XA   0  0.00000  0.00000 FENJ H82    22
  41     8 1     0 0     0 0     0 0     0 0     0 0    6.745040   -0.427484    3.746180     1XA   0  0.00000  0.00000 FENJ H83    23
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.280140    4.420580    3.919040     1XA   0  0.00000  0.00000 FENJ H91    24
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.974690    4.831570    2.800810     1XA   0  0.00000  0.00000 FENJ H92    25
  41     9 1     0 0     0 0     0 0     0 0     0 0    4.629700    3.976320    4.304470     1XA   0  0.00000  0.00000 FENJ H93    26
  43    10 1     0 0     0 0     0 0     0 0     0 0    4.410370    2.047280    1.123180     1XA   0  0.37000  0.37000 FENJ H10    27
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.972261    0.216471    2.619850     1XA   0  0.00000  0.00000 FENJ H131   28
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.064394    1.636990    2.021930     1XA   0  0.00000  0.00000 FENJ H132   29
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.611638    0.362243    0.894827     1XA   0  0.00000  0.00000 FENJ H133   30
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.503410    1.531080   -0.479084     1XA   0  0.00000  0.00000 FENJ H141   31
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.890730    3.131880    0.222416     1XA   0  0.00000  0.00000 FENJ H142   32
  41    15 1     0 0     0 0     0 0     0 0     0 0    1.205220    2.677730   -0.042842     1XA   0  0.00000  0.00000 FENJ H143   33
  41     4 1     0 0     0 0     0 0     0 0     0 0    7.839260    1.997180   -0.755685     1XA   0  0.00000  0.00000 FENJ H1     34
   28    [FENJUD,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     7 1    15 1     0 0     0 0     0 0    2.351200    4.996310    0.038411     1XA   0 -0.73010 -0.73010 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    2.412590    3.888470    0.854592     1XA   0  0.50000  0.50000 UNCH C2      2
  49     2 2     0 0     0 0     0 0     0 0     0 0    3.242480    2.525790    0.412728     1XA   0 -0.38000 -0.38000 UNCH S2      3
  25     2 1     5 1    12 1     0 0     0 0     0 0    1.701090    4.141710    1.992880     1XA   0 -0.42010 -0.42010 UNCH N3      4
   2     4 1     6 2     7 1     0 0     0 0     0 0    1.127350    5.390670    1.922900     1XA   0  0.56900  0.56900 UNCH C4      5
  15     5 2     0 0     0 0     0 0     0 0     0 0    0.378836    5.884870    2.755910     1XA   0 -0.57000 -0.57000 UNCH O4      6
   3     1 1     5 1     8 1    11 1     0 0     0 0    1.575110    6.065670    0.615716     1XA   0  0.36110  0.36110 UNCH C5      7
   3     7 1     9 1    16 1    17 1     0 0     0 0    0.385491    6.472210   -0.254579     1XA   0  0.00000  0.00000 UNCH C6      8
   3     8 1    10 1    18 1    19 1     0 0     0 0    0.283395    7.979500   -0.062844     1XA   0  0.00000  0.00000 UNCH C7      9
   3     9 1    11 1    20 1    21 1     0 0     0 0    1.735730    8.416120    0.031742     1XA   0  0.00000  0.00000 UNCH C8     10
   3     7 1    10 1    22 1    23 1     0 0     0 0    2.396880    7.332010    0.878798     1XA   0  0.00000  0.00000 UNCH C9     11
   3     4 1    13 1    24 1    25 1     0 0     0 0    1.445930    3.236480    3.110250     1XA   0  0.30010  0.30010 UNCH C10    12
   3    12 1    14 1    26 1    27 1     0 0     0 0    0.152114    2.447910    2.905530     1XA   0  0.23000  0.23000 UNCH C11    13
  49    13 1    28 1     0 0     0 0     0 0     0 0   -0.191259    1.369270    4.327530     1XA   0 -0.41000 -0.41000 UNCH S11    14
  43     1 1     0 0     0 0     0 0     0 0     0 0    2.823520    5.030620   -0.858086     1XA   0  0.37000  0.37000 UNCH H1     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.582901    6.253620   -1.311710     1XA   0  0.00000  0.00000 UNCH H61    16
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.548840    5.971040    0.019031     1XA   0  0.00000  0.00000 UNCH H62    17
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.244869    8.210000    0.869768     1XA   0  0.00000  0.00000 UNCH H71    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.245209    8.467430   -0.886626     1XA   0  0.00000  0.00000 UNCH H72    19
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.187720    8.436690   -0.967202     1XA   0  0.00000  0.00000 UNCH H81    20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.844580    9.410730    0.473690     1XA   0  0.00000  0.00000 UNCH H82    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.453120    7.224460    0.608537     1XA   0  0.00000  0.00000 UNCH H91    22
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.357270    7.621280    1.935830     1XA   0  0.00000  0.00000 UNCH H92    23
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.297920    2.557730    3.223520     1XA   0  0.00000  0.00000 UNCH H101   24
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.376200    3.842740    4.021700     1XA   0  0.00000  0.00000 UNCH H102   25
  41    13 1     0 0     0 0     0 0     0 0     0 0   -0.698450    3.124290    2.771260     1XA   0  0.00000  0.00000 UNCH H111   26
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.220085    1.825620    2.007440     1XA   0  0.00000  0.00000 UNCH H112   27
  41    14 1     0 0     0 0     0 0     0 0     0 0   -0.416648    2.349690    5.215750     1XA   0  0.18000  0.18000 UNCH H113   28
   21    [FENNUH,21,21,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  53     9 1     4 2     0 0     0 0     0 0     0 0   -0.206483    5.562760    8.159880     1XA   0 -0.34320 -0.34320 FENN P1      1
  26     6 1     5 1     4 1     0 0     0 0     0 0    0.114476    7.683260    9.897180     1XA   0 -0.78820 -0.78820 FENN N1      2
  26     8 1     7 1     4 1     0 0     0 0     0 0    1.358520    7.771040    7.921270     1XA   0 -0.78820 -0.78820 FENN N2      3
   2     1 2     2 1     3 1     0 0     0 0     0 0    0.451496    7.068220    8.697380     1XA   0  0.34740  0.34740 FENN C1      4
   3     2 1    12 1    11 1    10 1     0 0     0 0    0.966234    8.735920   10.454800     1XA   0  0.36910  0.36910 FENN C2      5
   3     2 1    15 1    14 1    13 1     0 0     0 0   -0.769092    7.048820   10.877200     1XA   0  0.36910  0.36910 FENN C3      6
   3     3 1    18 1    17 1    16 1     0 0     0 0    0.814925    8.711030    6.938220     1XA   0  0.36910  0.36910 FENN C4      7
   3     3 1    21 1    20 1    19 1     0 0     0 0    2.609970    7.141590    7.499790     1XA   0  0.36910  0.36910 FENN C5      8
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.484709    5.524170    6.921070     1XA   0  0.09580  0.09580 FENN H1      9
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.536818    9.171230   11.363600     1XA   0  0.00000  0.00000 FENN H21    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.091550    9.562330    9.747770     1XA   0  0.00000  0.00000 FENN H22    11
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.951370    8.331110   10.709900     1XA   0  0.00000  0.00000 FENN H23    12
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.062670    7.749570   11.666700     1XA   0  0.00000  0.00000 FENN H31    13
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.268343    6.198360   11.351700     1XA   0  0.00000  0.00000 FENN H32    14
  41     6 1     0 0     0 0     0 0     0 0     0 0   -1.701520    6.710520   10.413700     1XA   0  0.00000  0.00000 FENN H33    15
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.470046    8.182130    6.043420     1XA   0  0.00000  0.00000 FENN H41    16
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.027646    9.271720    7.357230     1XA   0  0.00000  0.00000 FENN H42    17
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.578560    9.437560    6.641300     1XA   0  0.00000  0.00000 FENN H43    18
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.361310    7.908820    7.284000     1XA   0  0.00000  0.00000 FENN H51    19
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.471990    6.536190    6.598050     1XA   0  0.00000  0.00000 FENN H52    20
  41     8 1     0 0     0 0     0 0     0 0     0 0    3.013610    6.507060    8.296230     1XA   0  0.00000  0.00000 FENN H53    21
   36    [FENYIG,36,36,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2    11 1     3 1     2 2     0 0     0 0     0 0    3.086470    8.030720    2.926990     1XA   0  0.63000  0.63000 FENY C1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    3.738820    8.926150    3.406090     1XA   0 -0.57000 -0.57000 FENY O1      2
   2     1 1    12 2     4 1     0 0     0 0     0 0    2.739390    7.901790    1.504210     1XA   0  0.01340  0.01340 FENY C2      3
   2     3 1     6 1     5 2     0 0     0 0     0 0    1.763910    6.830340    1.260170     1XA   0  0.63000  0.63000 FENY C3      4
  15     4 2     0 0     0 0     0 0     0 0     0 0    1.369740    6.464570    0.180159     1XA   0 -0.57000 -0.57000 FENY O2      5
  25     4 1    11 1     7 1     0 0     0 0     0 0    1.507780    6.376360    2.537890     1XA   0 -0.36010 -0.36010 FENY N1      6
   3     6 1    21 1    14 1     8 1     0 0     0 0    0.999089    5.045140    2.837490     1XA   0  0.36110  0.36110 FENY C4      7
   3     7 1    23 1    22 1     9 1     0 0     0 0    0.487597    4.979600    4.282180     1XA   0  0.00000  0.00000 FENY C5      8
   3     8 1    25 1    24 1    10 1     0 0     0 0    1.515010    5.536600    5.274120     1XA   0  0.00000  0.00000 FENY C6      9
   3     9 1    27 1    26 1    11 1     0 0     0 0    1.965220    6.937350    4.870080     1XA   0  0.30010  0.30010 FENY C7     10
  25     1 1     6 1    10 1     0 0     0 0     0 0    2.404810    6.967530    3.492350     1XA   0 -0.36010 -0.36010 FENY N2     11
 204     3 2    13 2     0 0     0 0     0 0     0 0    3.236800    8.652420    0.567857     1XA   0  0.35660  0.35660 FENY N3     12
 201    12 2     0 0     0 0     0 0     0 0     0 0    3.669530    9.313890   -0.255224     1XA   0 -0.37000 -0.37000 FENY N4     13
   2     7 1    16 1    15 2     0 0     0 0     0 0    2.066700    3.973420    2.573180     1XA   0  0.65900  0.65900 FENY C8     14
  15    14 2     0 0     0 0     0 0     0 0     0 0    3.259800    4.194790    2.418670     1XA   0 -0.57000 -0.57000 FENY O3     15
  16    14 1    17 1     0 0     0 0     0 0     0 0    1.479520    2.743540    2.555230     1XA   0 -0.43000 -0.43000 FENY O4     16
   3    16 1    20 1    19 1    18 1     0 0     0 0    2.267620    1.546930    2.321490     1XA   0  0.28000  0.28000 FENY C9     17
   3    17 1    30 1    29 1    28 1     0 0     0 0    3.299520    1.336900    3.434880     1XA   0  0.00000  0.00000 FENY C10    18
   3    17 1    33 1    32 1    31 1     0 0     0 0    1.251310    0.396005    2.370570     1XA   0  0.00000  0.00000 FENY C11    19
   3    17 1    36 1    35 1    34 1     0 0     0 0    2.916030    1.569520    0.933220     1XA   0  0.00000  0.00000 FENY C12    20
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.179191    4.853320    2.133880     1XA   0  0.00000  0.00000 FENY H1     21
  41     8 1     0 0     0 0     0 0     0 0     0 0    0.227154    3.952800    4.562680     1XA   0  0.00000  0.00000 FENY H2     22
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.430266    5.576320    4.361260     1XA   0  0.00000  0.00000 FENY H3     23
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.086930    5.559430    6.282240     1XA   0  0.00000  0.00000 FENY H4     24
  41     9 1     0 0     0 0     0 0     0 0     0 0    2.384280    4.868350    5.308300     1XA   0  0.00000  0.00000 FENY H5     25
  41    10 1     0 0     0 0     0 0     0 0     0 0    2.787810    7.278640    5.507950     1XA   0  0.00000  0.00000 FENY H6     26
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.147930    7.660370    4.979010     1XA   0  0.00000  0.00000 FENY H7     27
  41    18 1     0 0     0 0     0 0     0 0     0 0    3.778630    0.355216    3.353990     1XA   0  0.00000  0.00000 FENY H8     28
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.828280    1.414940    4.421150     1XA   0  0.00000  0.00000 FENY H9     29
  41    18 1     0 0     0 0     0 0     0 0     0 0    4.092110    2.090560    3.405980     1XA   0  0.00000  0.00000 FENY H10    30
  41    19 1     0 0     0 0     0 0     0 0     0 0    1.728570   -0.575906    2.206940     1XA   0  0.00000  0.00000 FENY H11    31
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.472300    0.531457    1.611160     1XA   0  0.00000  0.00000 FENY H12    32
  41    19 1     0 0     0 0     0 0     0 0     0 0    0.737550    0.370914    3.338750     1XA   0  0.00000  0.00000 FENY H13    33
  41    20 1     0 0     0 0     0 0     0 0     0 0    3.371290    0.603275    0.690521     1XA   0  0.00000  0.00000 FENY H14    34
  41    20 1     0 0     0 0     0 0     0 0     0 0    3.701150    2.328040    0.860352     1XA   0  0.00000  0.00000 FENY H15    35
  41    20 1     0 0     0 0     0 0     0 0     0 0    2.175280    1.809420    0.162146     1XA   0  0.00000  0.00000 FENY H16    36
   13    [FEPWAY,13,13,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 2     0 0     0 0     0 0     0 0     0 0    4.091880    3.129110    9.718980     1XA   0 -0.75000 -0.75000 FEPW S1      1
  51     5 1     0 0     0 0     0 0     0 0     0 0    5.422400    1.121110    7.927280     1XA   0 -0.75000 -0.75000 FEPW S2      2
  25     5 1     6 1     8 1     0 0     0 0     0 0    3.353510    0.661590    9.628020     1XA   0 -0.83240 -0.83240 FEPW N1      3
  31     6 2     9 1    10 1     0 0     0 0     0 0    3.884700   -1.339820    8.549210     1XA   0 -0.75440 -0.75440 FEPW N2      4
   2     1 2     2 1     3 1     0 0     0 0     0 0    4.275700    1.576610    9.085110     1XA   0  1.02800  1.02800 FEPW C1      5
   2     3 1     4 2     7 1     0 0     0 0     0 0    3.178160   -0.623990    9.394460     1XA   0  0.60380  0.60380 FEPW C2      6
   3     6 1    11 1    12 1    13 1     0 0     0 0    2.101910   -1.309350   10.144000     1XA   0  0.10500  0.10500 FEPW C3      7
  43     3 1     0 0     0 0     0 0     0 0     0 0    2.715990    1.053040   10.313600     1XA   0  0.45000  0.45000 FEPW H1      8
  44     4 1     0 0     0 0     0 0     0 0     0 0    4.629550   -0.860064    8.032130     1XA   0  0.45000  0.45000 FEPW H2      9
  44     4 1     0 0     0 0     0 0     0 0     0 0    3.733730   -2.323350    8.385480     1XA   0  0.45000  0.45000 FEPW H3     10
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.034600   -2.370140    9.882440     1XA   0  0.00000  0.00000 FEPW H4     11
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.134120   -0.846516    9.925800     1XA   0  0.00000  0.00000 FEPW H5     12
  41     7 1     0 0     0 0     0 0     0 0     0 0    2.285870   -1.238900   11.220800     1XA   0  0.00000  0.00000 FEPW H6     13
   12    [FEPWOM,12,12,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     5 1     6 1     0 0     0 0     0 0     0 0    4.002920    1.540720    4.412770     1XA   0 -0.26600 -0.26600 UNCH S1      1
  56     5 1     0 0     0 0     0 0     0 0     0 0    1.874190    1.688910    5.857490     1XA   0 -0.34000 -0.34000 UNCH F1      2
  56     5 1     0 0     0 0     0 0     0 0     0 0    1.697880    2.668070    3.935040     1XA   0 -0.34000 -0.34000 UNCH F2      3
  24     6 3     0 0     0 0     0 0     0 0     0 0    4.569990    3.138660    2.132350     1XA   0 -0.55710 -0.55710 UNCH N1      4
   3     1 1     2 1     3 1     7 1     0 0     0 0    2.554780    2.481130    4.978980     1XA   0  0.91000  0.91000 UNCH C1      5
   1     1 1     4 3     0 0     0 0     0 0     0 0    4.340320    2.483310    3.059470     1XA   0  0.59310  0.59310 UNCH C2      6
   3     5 1     8 1     9 1    10 1     0 0     0 0    2.898210    3.836880    5.651480     1XA   0  0.91000  0.91000 UNCH C1B     7
  49     7 1    11 1     0 0     0 0     0 0     0 0    1.450080    4.777300    6.217690     1XA   0 -0.26600 -0.26600 UNCH S1B     8
  56     7 1     0 0     0 0     0 0     0 0     0 0    3.578800    4.629100    4.772970     1XA   0 -0.34000 -0.34000 UNCH F1B     9
  56     7 1     0 0     0 0     0 0     0 0     0 0    3.755110    3.649940    6.695420     1XA   0 -0.34000 -0.34000 UNCH F2B    10
   1     8 1    12 3     0 0     0 0     0 0     0 0    1.112680    3.834710    7.570990     1XA   0  0.59310  0.59310 UNCH C2B    11
  24    11 3     0 0     0 0     0 0     0 0     0 0    0.883008    3.179360    8.498110     1XA   0 -0.55710 -0.55710 UNCH N1B    12
   10    [FESCAH,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     5 1     6 1     0 0     0 0     0 0    3.851390   -0.000001    1.415300     1XA   0 -0.18000 -0.18000 UNCH N1      1
   2     1 1     3 2     4 1     0 0     0 0     0 0    4.698210   -1.082520    1.415300     1XA   0  0.57000  0.57000 UNCH C1      2
  15     2 2     0 0     0 0     0 0     0 0     0 0    5.924620   -1.036430    1.415300     1XA   0 -0.57000 -0.57000 UNCH O1      3
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.173360   -2.052910    1.415300     1XA   0  0.06000  0.06000 UNCH H1      4
   2     1 1     7 2     8 1     0 0     0 0     0 0    4.365470    1.274630    1.415300     1XA   0  0.57000  0.57000 UNCH C1A     5
   2     1 1     9 2    10 1     0 0     0 0     0 0    2.490490   -0.192111    1.415300     1XA   0  0.57000  0.57000 UNCH C1B     6
  15     5 2     0 0     0 0     0 0     0 0     0 0    3.712340    2.313680    1.415300     1XA   0 -0.57000 -0.57000 UNCH O1A     7
  41     5 1     0 0     0 0     0 0     0 0     0 0    5.468280    1.305290    1.415300     1XA   0  0.06000  0.06000 UNCH H1A     8
  15     6 2     0 0     0 0     0 0     0 0     0 0    1.917200   -1.277260    1.415300     1XA   0 -0.57000 -0.57000 UNCH O1B     9
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.912530    0.747618    1.415300     1XA   0  0.06000  0.06000 UNCH H1B    10
   25    [FESMIZ,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.733090    7.580420    1.207920     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.626800    4.690690    0.928524     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.092870    5.927720    3.517830     1XA   0 -0.29000 -0.29000 UNCH CL3     3
   3     1 1     2 1     3 1     5 1     0 0     0 0    2.110450    6.022360    2.038570     1XA   0  0.87000  0.87000 UNCH C1      4
   3     4 1    15 1    16 1    17 1     0 0     0 0    3.626070    5.941890    2.370370     1XA   0  0.56000  0.56000 UNCH C2      5
   2     7 1    13 2    14 1     0 0     0 0     0 0    5.762450    7.789410    4.399790     1XA   0  0.41380  0.41380 UNCH C3      6
   2     6 1     8 2    12 1     0 0     0 0     0 0    7.199740    7.813510    4.819390     1XA   0  0.08620  0.08620 UNCH C4      7
   2     7 2     9 1    18 1     0 0     0 0     0 0    8.178170    7.240720    3.997230     1XA   0 -0.15000 -0.15000 UNCH C5      8
   2     8 1    10 2    19 1     0 0     0 0     0 0    9.520430    7.266820    4.381520     1XA   0 -0.15000 -0.15000 UNCH C6      9
   2     9 2    11 1    20 1     0 0     0 0     0 0    9.889490    7.859570    5.588520     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2    10 1    12 2    21 1     0 0     0 0     0 0    8.918680    8.423860    6.415540     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2     7 1    11 2    22 1     0 0     0 0     0 0    7.575120    8.401190    6.034190     1XA   0 -0.15000 -0.15000 UNCH C9     12
  25     6 2    16 1     0 0     0 0     0 0     0 0    5.390310    6.903970    3.518170     1XA   0 -0.51300 -0.51300 UNCH N1     13
  25     6 1    23 1    24 1     0 0     0 0     0 0    4.891590    8.701320    4.950050     1XA   0 -0.85000 -0.85000 UNCH N2     14
  16     5 1    25 1     0 0     0 0     0 0     0 0    3.998210    4.716830    3.012730     1XA   0 -0.68000 -0.68000 UNCH O1     15
  16     5 1    13 1     0 0     0 0     0 0     0 0    4.014120    7.034320    3.221760     1XA   0 -0.21700 -0.21700 UNCH O2     16
  41     5 1     0 0     0 0     0 0     0 0     0 0    4.206740    6.013930    1.441340     1XA   0  0.00000  0.00000 UNCH H1     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    7.904280    6.777420    3.052680     1XA   0  0.15000  0.15000 UNCH H2     18
  41     9 1     0 0     0 0     0 0     0 0     0 0   10.277300    6.822740    3.739680     1XA   0  0.15000  0.15000 UNCH H3     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   10.934700    7.875660    5.888110     1XA   0  0.15000  0.15000 UNCH H4     20
  41    11 1     0 0     0 0     0 0     0 0     0 0    9.207440    8.874320    7.362060     1XA   0  0.15000  0.15000 UNCH H5     21
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.829940    8.822070    6.703550     1XA   0  0.15000  0.15000 UNCH H6     22
  43    14 1     0 0     0 0     0 0     0 0     0 0    4.009860    8.724470    4.446430     1XA   0  0.40000  0.40000 UNCH H7     23
  43    14 1     0 0     0 0     0 0     0 0     0 0    5.268930    9.630490    5.098410     1XA   0  0.40000  0.40000 UNCH H8     24
  42    15 1     0 0     0 0     0 0     0 0     0 0    4.861610    4.962000    3.404500     1XA   0  0.40000  0.40000 UNCH H9     25
   23    [FETRUR,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  32     2 1     5 1     9 1    10 1     0 0     0 0    0.000001    0.000005    5.972530     1XA   0 -0.95900 -0.95900 FETR N1      1
   3     1 1     3 1     6 1    11 1     0 0     0 0    0.691200    1.197400    5.467560     1XA   0  0.77300  0.77300 FETR C1      2
  26     2 1     4 1    12 1     0 0     0 0     0 0    0.687053    1.190240    4.026490     1XA   0 -0.81000 -0.81000 FETR N2      3
   3     3 1     7 1     8 1    13 1     0 0     0 0    1.371320    0.000120    3.537820     1XA   0  0.54000  0.54000 FETR C2      4
  44     1 1     0 0     0 0     0 0     0 0     0 0    0.000007   -0.000003    6.994370     1XA   0  0.45000  0.45000 FETR H1      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    1.709140    1.204160    5.879080     1XA   0  0.00000  0.00000 FETR H2      6
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.414260    0.000132    2.440180     1XA   0  0.00000  0.00000 FETR H3      7
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.422270    0.000190    3.857390     1XA   0  0.00000  0.00000 FETR H4      8
   3     1 1    14 1    15 1    16 1     0 0     0 0   -1.382570   -0.000086    5.467560     1XA   0  0.77300  0.77300 FETR C1C     9
   3     1 1    13 1    17 1    18 1     0 0     0 0    0.691365   -1.197280    5.467540     1XA   0  0.77300  0.77300 FETR C1D    10
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.187971    2.082270    5.879090     1XA   0  0.00000  0.00000 FETR H2L    11
   3     3 1    14 1    19 1    20 1     0 0     0 0   -0.685763    1.187590    3.537840     1XA   0  0.54000  0.54000 FETR C2C    12
  26     4 1    10 1    21 1     0 0     0 0     0 0    0.687218   -1.190100    4.026470     1XA   0 -0.81000 -0.81000 FETR N2D    13
  26     9 1    12 1    21 1     0 0     0 0     0 0   -1.374300   -0.000074    4.026490     1XA   0 -0.81000 -0.81000 FETR N2C    14
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.897400    0.878089    5.879100     1XA   0  0.00000  0.00000 FETR H2C    15
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.897280   -0.878339    5.879080     1XA   0  0.00000  0.00000 FETR H2I    16
  41    10 1     0 0     0 0     0 0     0 0     0 0    0.188259   -2.082230    5.879060     1XA   0  0.00000  0.00000 FETR H2D    17
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.709310   -1.203910    5.879060     1XA   0  0.00000  0.00000 FETR H2M    18
  41    12 1     0 0     0 0     0 0     0 0     0 0   -0.707242    1.224780    2.440200     1XA   0  0.00000  0.00000 FETR H3C    19
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.211300    2.097700    3.857430     1XA   0  0.00000  0.00000 FETR H4C    20
   3    13 1    14 1    22 1    23 1     0 0     0 0   -0.685598   -1.187630    3.537820     1XA   0  0.54000  0.54000 FETR C2D    21
  41    21 1     0 0     0 0     0 0     0 0     0 0   -0.707072   -1.224810    2.440180     1XA   0  0.00000  0.00000 FETR H3D    22
  41    21 1     0 0     0 0     0 0     0 0     0 0   -1.211010   -2.097820    3.857400     1XA   0  0.00000  0.00000 FETR H4D    23
   30    [FETWOQ,30,30,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     5 1     7 1    18 1     0 0     0 0    2.796690    1.582180    3.647480     1XA   0  0.05300  0.05300 FETS C1      1
   3     1 1     3 1    19 1    20 1     0 0     0 0    3.543710    1.444290    2.334760     1XA   0  0.00000  0.00000 FETS C2      2
   3     2 1     4 1    14 1    21 1     0 0     0 0    4.402500    2.698560    2.257500     1XA   0  0.28000  0.28000 FETS C3      3
   3     3 1     5 1    13 1    22 1     0 0     0 0    3.526900    3.793540    2.892090     1XA   0  0.28000  0.28000 FETS C4      4
   3     1 1     4 1     6 1    23 1     0 0     0 0    2.662680    3.106570    3.952560     1XA   0  0.00000  0.00000 FETS C5      5
   3     5 1     7 1    12 1    24 1     0 0     0 0    3.116300    2.855130    5.428310     1XA   0  0.27800  0.27800 FETS C6      6
   2     1 1     6 1    15 2     0 0     0 0     0 0    3.635070    1.484910    4.948620     1XA   0  0.46400  0.46400 FETS C7      7
   2     9 1    12 1    16 2     0 0     0 0     0 0    5.389090    3.909910    5.780060     1XA   0  0.56900  0.56900 FETS C8      8
   3     8 1    10 1    25 1    26 1     0 0     0 0    5.998210    4.942710    6.678710     1XA   0  0.06100  0.06100 FETS C9      9
   3     9 1    11 1    27 1    28 1     0 0     0 0    4.814910    5.580510    7.373300     1XA   0  0.06100  0.06100 FETS C10    10
   2    10 1    12 1    17 2     0 0     0 0     0 0    3.645700    4.745990    6.949970     1XA   0  0.56900  0.56900 FETS C11    11
  25     6 1     8 1    11 1     0 0     0 0     0 0    4.048580    3.825390    6.022340     1XA   0 -0.34500 -0.34500 FETS N1     12
  16     4 1    29 1     0 0     0 0     0 0     0 0    2.647630    4.322550    1.892270     1XA   0 -0.68000 -0.68000 FETS O1     13
  16     3 1    30 1     0 0     0 0     0 0     0 0    4.685880    3.034460    0.902009     1XA   0 -0.68000 -0.68000 FETS O2     14
  15     7 2     0 0     0 0     0 0     0 0     0 0    4.374190    0.643544    5.412230     1XA   0 -0.57000 -0.57000 FETS O3     15
  15     8 2     0 0     0 0     0 0     0 0     0 0    6.023250    3.271880    4.955040     1XA   0 -0.57000 -0.57000 FETS O4     16
  15    11 2     0 0     0 0     0 0     0 0     0 0    2.508720    4.898000    7.371770     1XA   0 -0.57000 -0.57000 FETS O5     17
  41     1 1     0 0     0 0     0 0     0 0     0 0    1.866920    1.007200    3.709760     1XA   0  0.00000  0.00000 FETS H1     18
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.150270    0.534003    2.290740     1XA   0  0.00000  0.00000 FETS H2     19
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.841220    1.403100    1.493510     1XA   0  0.00000  0.00000 FETS H3     20
  41     3 1     0 0     0 0     0 0     0 0     0 0    5.339210    2.560340    2.800100     1XA   0  0.00000  0.00000 FETS H4     21
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.114770    4.629780    3.278190     1XA   0  0.00000  0.00000 FETS H5     22
  41     5 1     0 0     0 0     0 0     0 0     0 0    1.627980    3.474860    3.923280     1XA   0  0.00000  0.00000 FETS H6     23
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.255760    2.693320    6.095090     1XA   0  0.00000  0.00000 FETS H7     24
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.667380    4.454220    7.393270     1XA   0  0.00000  0.00000 FETS H8     25
  41     9 1     0 0     0 0     0 0     0 0     0 0    6.559340    5.674590    6.091070     1XA   0  0.00000  0.00000 FETS H9     26
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.926330    5.556150    8.460760     1XA   0  0.00000  0.00000 FETS H10    27
  41    10 1     0 0     0 0     0 0     0 0     0 0    4.664920    6.612220    7.041450     1XA   0  0.00000  0.00000 FETS H11    28
  42    13 1     0 0     0 0     0 0     0 0     0 0    3.160610    4.266570    1.056860     1XA   0  0.40000  0.40000 FETS H12    29
  42    14 1     0 0     0 0     0 0     0 0     0 0    5.264620    2.331950    0.553336     1XA   0  0.40000  0.40000 FETS H13    30
   19    [FEVNUP,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    10 1     0 0     0 0     0 0     0 0     0 0    9.629630    7.857510    1.231350     1XA   0  0.00200  0.00200 UNCH CL1     1
  57    11 1     0 0     0 0     0 0     0 0     0 0    9.404710    5.589870    5.317440     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    11 1     0 0     0 0     0 0     0 0     0 0    8.152870    3.816770    3.365010     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  25     5 1     6 1    12 1     0 0     0 0     0 0   11.270000    3.274030    2.560840     1XA   0 -0.66020 -0.66020 UNCH N1      4
   3     4 1    14 1    15 1    16 1     0 0     0 0   12.046000    2.048060    2.553860     1XA   0  0.30010  0.30010 UNCH C1      5
   2     4 1     7 2     8 1     0 0     0 0     0 0   11.306700    4.095070    1.456520     1XA   0  0.69000  0.69000 UNCH C2      6
  15     6 2     0 0     0 0     0 0     0 0     0 0   11.843300    3.802970    0.392627     1XA   0 -0.57000 -0.57000 UNCH O1      7
  25     6 1     9 1    17 1     0 0     0 0     0 0   10.668300    5.302690    1.586470     1XA   0 -0.49000 -0.49000 UNCH N2      8
   2     8 1    10 2    11 1     0 0     0 0     0 0    9.859310    5.739600    2.619090     1XA   0  0.44900  0.44900 UNCH C3      9
  25     1 1     9 2     0 0     0 0     0 0     0 0    9.262880    6.895300    2.628550     1XA   0 -0.45200 -0.45200 UNCH N3     10
   3     2 1     3 1     9 1    12 1     0 0     0 0    9.640190    4.744780    3.753550     1XA   0  0.64100  0.64100 UNCH C4     11
   3     4 1    11 1    13 1    18 1     0 0     0 0   10.866000    3.810440    3.845300     1XA   0  0.58010  0.58010 UNCH C5     12
  16    12 1    19 1     0 0     0 0     0 0     0 0   12.020200    4.449100    4.394100     1XA   0 -0.68000 -0.68000 UNCH O2     13
  41     5 1     0 0     0 0     0 0     0 0     0 0   12.176500    1.670040    1.535930     1XA   0  0.00000  0.00000 UNCH H1     14
  41     5 1     0 0     0 0     0 0     0 0     0 0   13.031300    2.248290    2.984990     1XA   0  0.00000  0.00000 UNCH H2     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   11.528400    1.289100    3.147270     1XA   0  0.00000  0.00000 UNCH H3     16
  43     8 1     0 0     0 0     0 0     0 0     0 0   10.756300    5.907460    0.780812     1XA   0  0.37000  0.37000 UNCH H4     17
  41    12 1     0 0     0 0     0 0     0 0     0 0   10.627400    2.965440    4.503820     1XA   0  0.00000  0.00000 UNCH H5     18
  42    13 1     0 0     0 0     0 0     0 0     0 0   11.771000    4.791800    5.272680     1XA   0  0.40000  0.40000 UNCH H6     19
   19    [FEYLUQ,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     6 1     7 1     0 0     0 0     0 0     0 0    7.540490    1.251230    5.062920     1XA   0  0.24180  0.24180 UNCH O1      1
  18    10 1     0 0     0 0     0 0     0 0     0 0    4.639210    1.753010    0.699097     1XA   0 -0.52000 -0.52000 UNCH O2      2
  15    10 2     0 0     0 0     0 0     0 0     0 0    5.879020    3.216490    1.774320     1XA   0 -0.52000 -0.52000 UNCH O3      3
  18    11 1     0 0     0 0     0 0     0 0     0 0    9.442240   -2.664030    2.102130     1XA   0 -0.52000 -0.52000 UNCH O4      4
  15    11 2     0 0     0 0     0 0     0 0     0 0    8.627880   -2.674570    4.144600     1XA   0 -0.52000 -0.52000 UNCH O5      5
  25     1 1    14 2     0 0     0 0     0 0     0 0    6.894320    1.859280    4.000030     1XA   0 -0.40970 -0.40970 UNCH N1      6
  25     1 1    15 2     0 0     0 0     0 0     0 0    7.995030   -0.011254    4.721550     1XA   0 -0.40970 -0.40970 UNCH N2      7
  25    10 1    12 1    14 1     0 0     0 0     0 0    6.484810    1.073100    1.709430     1XA   0 -0.45610 -0.45610 UNCH N3      8
  25    11 1    13 1    15 1     0 0     0 0     0 0    7.805420   -1.271140    2.621700     1XA   0 -0.45610 -0.45610 UNCH N4      9
  31     2 1     3 2     8 1     0 0     0 0     0 0    5.603390    2.075190    1.401200     1XA   0  1.04400  1.04400 UNCH N5     10
  31     4 1     5 2     9 1     0 0     0 0     0 0    8.695340   -2.244200    2.992220     1XA   0  1.04400  1.04400 UNCH N6     11
   3     8 1    13 1    16 1    17 1     0 0     0 0    6.376220   -0.169285    0.941885     1XA   0  0.36910  0.36910 UNCH C1     12
   3     9 1    12 1    18 1    19 1     0 0     0 0    7.613360   -1.055500    1.186060     1XA   0  0.36910  0.36910 UNCH C2     13
   2     6 2     8 1    15 1     0 0     0 0     0 0    6.949270    0.984822    2.995400     1XA   0  0.37180  0.37180 UNCH C3     14
   2     7 2     9 1    14 1     0 0     0 0     0 0    7.629870   -0.196199    3.452910     1XA   0  0.37180  0.37180 UNCH C4     15
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.313220    0.037400   -0.134051     1XA   0  0.00000  0.00000 UNCH H1     16
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.471070   -0.716999    1.238120     1XA   0  0.00000  0.00000 UNCH H2     17
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.458110   -2.007500    0.662695     1XA   0  0.00000  0.00000 UNCH H3     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    8.500280   -0.570028    0.756260     1XA   0  0.00000  0.00000 UNCH H4     19
   10    [FEZPOP,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     4 2     0 0     0 0     0 0     0 0     0 0   -3.776340    1.023690    6.600920     1XA   0 -0.38000 -0.38000 CHGB S1      1
  21     4 1     0 0     0 0     0 0     0 0     0 0   -3.774520    0.824921    9.189770     1XA   0 -0.86100 -0.86100 CHGB O1      2
  25     4 1     5 1     6 1     0 0     0 0     0 0   -1.723970    0.683695    8.184810     1XA   0 -0.43000 -0.43000 CHGB N1      3
   2     1 2     2 1     3 1     0 0     0 0     0 0   -3.099710    0.835402    8.141510     1XA   0  0.30100  0.30100 CHGB C1      4
  43     3 1     0 0     0 0     0 0     0 0     0 0   -1.129500    0.791638    7.370420     1XA   0  0.37000  0.37000 CHGB H1      5
  25     3 1     7 1     8 1     0 0     0 0     0 0   -1.025380    0.678738    9.393730     1XA   0 -0.43000 -0.43000 CHGB N1B     6
   2     6 1     9 2    10 1     0 0     0 0     0 0    0.349854    0.834505    9.438580     1XA   0  0.30100  0.30100 CHGB C1B     7
  43     6 1     0 0     0 0     0 0     0 0     0 0   -1.620190    0.776510   10.209200     1XA   0  0.37000  0.37000 CHGB H1B     8
  49     7 2     0 0     0 0     0 0     0 0     0 0    1.025900    1.009450   10.981000     1XA   0 -0.38000 -0.38000 CHGB S1B     9
  21     7 1     0 0     0 0     0 0     0 0     0 0    1.024680    0.836814    8.390280     1XA   0 -0.86100 -0.86100 CHGB O1B    10
   29    [FEZRUX,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  15    10 2     0 0     0 0     0 0     0 0     0 0   -0.172974    2.806350    0.038494     1XA   0 -0.57000 -0.57000 UNCH O1      1
  25     3 1     9 1    10 1     0 0     0 0     0 0    0.150233    2.144820   -2.148810     1XA   0 -0.10000 -0.10000 UNCH N1      2
  25     2 1     8 1    19 1     0 0     0 0     0 0    1.443280    2.695310   -2.173380     1XA   0 -0.47000 -0.47000 UNCH N2      3
  25     5 1     8 2     0 0     0 0     0 0     0 0    1.884190    1.671160   -4.290530     1XA   0 -0.49200 -0.49200 UNCH N3      4
  25     4 1     9 1    20 1     0 0     0 0     0 0    0.542592    1.403820   -4.342270     1XA   0 -0.40800 -0.40800 UNCH N4      5
  25     9 2    12 1     0 0     0 0     0 0     0 0   -1.538780    1.043900   -3.345940     1XA   0 -0.62100 -0.62100 UNCH N5      6
   3     8 1    21 1    22 1    23 1     0 0     0 0    3.737740    2.583100   -3.054270     1XA   0  0.06100  0.06100 UNCH C1      7
   2     3 1     4 2     7 1     0 0     0 0     0 0    2.265060    2.285290   -3.204990     1XA   0  0.43900  0.43900 UNCH C2      8
   2     2 1     5 1     6 2     0 0     0 0     0 0   -0.329717    1.518220   -3.284590     1XA   0  0.56000  0.56000 UNCH C3      9
   2     1 2     2 1    11 1     0 0     0 0     0 0   -0.586618    2.293240   -0.998927     1XA   0  0.61560  0.61560 UNCH C4     10
   2    10 1    12 2    24 1     0 0     0 0     0 0   -1.954800    1.762400   -1.089700     1XA   0 -0.13560 -0.13560 UNCH C5     11
   2     6 1    11 2    13 1     0 0     0 0     0 0   -2.340730    1.174640   -2.232870     1XA   0  0.14260  0.14260 UNCH C6     12
   2    12 1    14 2    18 1     0 0     0 0     0 0   -3.725700    0.653880   -2.337330     1XA   0  0.02840  0.02840 UNCH C7     13
   2    13 2    15 1    25 1     0 0     0 0     0 0   -4.479510    0.913919   -3.492070     1XA   0 -0.15000 -0.15000 UNCH C8     14
   2    14 1    16 2    26 1     0 0     0 0     0 0   -5.784650    0.431896   -3.619140     1XA   0 -0.15000 -0.15000 UNCH C9     15
   2    15 2    17 1    27 1     0 0     0 0     0 0   -6.350610   -0.324965   -2.595930     1XA   0 -0.15000 -0.15000 UNCH C10    16
   2    16 1    18 2    28 1     0 0     0 0     0 0   -5.611080   -0.605661   -1.449060     1XA   0 -0.15000 -0.15000 UNCH C11    17
   2    13 1    17 2    29 1     0 0     0 0     0 0   -4.305420   -0.123126   -1.321480     1XA   0 -0.15000 -0.15000 UNCH C12    18
  43     3 1     0 0     0 0     0 0     0 0     0 0    1.836170    2.864910   -1.249620     1XA   0  0.40000  0.40000 UNCH H1     19
  43     5 1     0 0     0 0     0 0     0 0     0 0    0.197956    0.866102   -5.132390     1XA   0  0.40000  0.40000 UNCH H2     20
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.286990    2.295580   -3.954990     1XA   0  0.00000  0.00000 UNCH H3     21
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.877030    3.653190   -2.876310     1XA   0  0.00000  0.00000 UNCH H4     22
  41     7 1     0 0     0 0     0 0     0 0     0 0    4.132550    2.024890   -2.200620     1XA   0  0.00000  0.00000 UNCH H5     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -2.587160    1.889020   -0.221848     1XA   0  0.15000  0.15000 UNCH H6     24
  41    14 1     0 0     0 0     0 0     0 0     0 0   -4.048660    1.497910   -4.303120     1XA   0  0.15000  0.15000 UNCH H7     25
  41    15 1     0 0     0 0     0 0     0 0     0 0   -6.355070    0.644916   -4.519410     1XA   0  0.15000  0.15000 UNCH H8     26
  41    16 1     0 0     0 0     0 0     0 0     0 0   -7.364800   -0.702832   -2.696190     1XA   0  0.15000  0.15000 UNCH H9     27
  41    17 1     0 0     0 0     0 0     0 0     0 0   -6.047500   -1.207000   -0.655620     1XA   0  0.15000  0.15000 UNCH H10    28
  41    18 1     0 0     0 0     0 0     0 0     0 0   -3.742470   -0.375101   -0.425955     1XA   0  0.15000  0.15000 UNCH H11    29
   29    [FIBLIL,29,29,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     6 1     7 1     0 0     0 0     0 0    6.905480    0.331824   15.560100     1XA   0 -0.32460 -0.32460 UNCH N1      1
  16     1 1     3 1     0 0     0 0     0 0     0 0    5.861620    1.298140   15.415900     1XA   0 -0.31550 -0.31550 UNCH O1      2
   3     2 1     4 1    22 1    23 1     0 0     0 0    4.865860    0.761474   14.536500     1XA   0  0.28000  0.28000 UNCH C1      3
   3     3 1     5 1    24 1    25 1     0 0     0 0    5.457530    0.609586   13.138900     1XA   0  0.00000  0.00000 UNCH C2      4
   3     4 1     6 1    26 1    27 1     0 0     0 0    6.724790   -0.242805   13.191000     1XA   0  0.00000  0.00000 UNCH C3      5
   3     1 1     5 1    28 1    29 1     0 0     0 0    7.647170    0.233372   14.308300     1XA   0  0.30010  0.30010 UNCH C4      6
   2     1 1     8 2     9 1     0 0     0 0     0 0    7.627620    0.500555   16.743000     1XA   0  0.54380  0.54380 UNCH C5      7
  15     7 2     0 0     0 0     0 0     0 0     0 0    8.836250    0.288021   16.834700     1XA   0 -0.57000 -0.57000 UNCH O2      8
   2     7 1    10 2    14 1     0 0     0 0     0 0    6.889320    0.901993   17.974100     1XA   0  0.08620  0.08620 UNCH C6      9
   2     9 2    11 1    18 1     0 0     0 0     0 0    5.585010    0.457846   18.232599     1XA   0 -0.15000 -0.15000 UNCH C7     10
   2    10 1    12 2    19 1     0 0     0 0     0 0    4.933850    0.833761   19.412001     1XA   0 -0.15000 -0.15000 UNCH C8     11
   2    11 2    13 1    15 1     0 0     0 0     0 0    5.598650    1.647250   20.340599     1XA   0  0.13300  0.13300 UNCH C9     12
   2    12 1    14 2    20 1     0 0     0 0     0 0    6.909800    2.079370   20.100300     1XA   0 -0.15000 -0.15000 UNCH C10    13
   2     9 1    13 2    21 1     0 0     0 0     0 0    7.553160    1.698850   18.918699     1XA   0 -0.15000 -0.15000 UNCH C11    14
  31    12 1    16 1    17 2     0 0     0 0     0 0    4.916520    2.044000   21.579399     1XA   0  0.90700  0.90700 UNCH N2     15
  18    15 1     0 0     0 0     0 0     0 0     0 0    5.535000    2.768080   22.372200     1XA   0 -0.52000 -0.52000 UNCH O3     16
  15    15 2     0 0     0 0     0 0     0 0     0 0    3.761330    1.631950   21.757799     1XA   0 -0.52000 -0.52000 UNCH O4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    5.072450   -0.188796   17.524900     1XA   0  0.15000  0.15000 UNCH H1     18
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.919510    0.482733   19.591700     1XA   0  0.15000  0.15000 UNCH H2     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    7.442410    2.702920   20.815701     1XA   0  0.15000  0.15000 UNCH H3     20
  41    14 1     0 0     0 0     0 0     0 0     0 0    8.575560    2.024910   18.732500     1XA   0  0.15000  0.15000 UNCH H4     21
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.024420    1.460830   14.516100     1XA   0  0.00000  0.00000 UNCH H5     22
  41     3 1     0 0     0 0     0 0     0 0     0 0    4.500060   -0.194900   14.928800     1XA   0  0.00000  0.00000 UNCH H6     23
  41     4 1     0 0     0 0     0 0     0 0     0 0    4.725020    0.168202   12.455500     1XA   0  0.00000  0.00000 UNCH H7     24
  41     4 1     0 0     0 0     0 0     0 0     0 0    5.721350    1.601360   12.751600     1XA   0  0.00000  0.00000 UNCH H8     25
  41     5 1     0 0     0 0     0 0     0 0     0 0    7.244840   -0.213721   12.227600     1XA   0  0.00000  0.00000 UNCH H9     26
  41     5 1     0 0     0 0     0 0     0 0     0 0    6.441560   -1.286480   13.377000     1XA   0  0.00000  0.00000 UNCH H10    27
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.478670   -0.468804   14.433300     1XA   0  0.00000  0.00000 UNCH H11    28
  41     6 1     0 0     0 0     0 0     0 0     0 0    8.070910    1.218730   14.079200     1XA   0  0.00000  0.00000 UNCH H12    29
   18    [FICDOK,18,18,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 1     3 1     9 1     0 0     0 0     0 0    1.914160    5.104610    1.009960     1XA   0  0.04760  0.04760 UNCH N1      1
   3     1 1    12 1    13 1    14 1     0 0     0 0    1.948590    3.668740    0.868916     1XA   0  0.25560  0.25560 UNCH C1      2
   2     1 1     4 2    15 1     0 0     0 0     0 0    0.795825    5.850190    1.246480     1XA   0  0.03650  0.03650 UNCH C2      3
  25     3 2     5 1     0 0     0 0     0 0     0 0    1.078060    7.128880    1.327780     1XA   0 -0.56530 -0.56530 UNCH N2      4
   2     4 1     6 1     9 2     0 0     0 0     0 0    2.447370    7.200190    1.129350     1XA   0  0.30620  0.30620 UNCH C3      5
  31     5 1     7 1     8 2     0 0     0 0     0 0    3.076530    8.491210    1.141430     1XA   0  0.96100  0.96100 UNCH N3      6
  18     6 1     0 0     0 0     0 0     0 0     0 0    2.884930    9.203640    2.136230     1XA   0 -0.52000 -0.52000 UNCH O1      7
  15     6 2     0 0     0 0     0 0     0 0     0 0    3.775510    8.787340    0.162054     1XA   0 -0.52000 -0.52000 UNCH O2      8
   2     1 1     5 2    10 1     0 0     0 0     0 0    3.009080    5.942890    0.940665     1XA   0 -0.08860 -0.08860 UNCH C4      9
  16     9 1    11 1     0 0     0 0     0 0     0 0    4.215130    5.397590    0.748043     1XA   0 -0.34300 -0.34300 UNCH O3     10
   3    10 1    16 1    17 1    18 1     0 0     0 0    5.346510    6.256670    0.759110     1XA   0  0.28000  0.28000 UNCH C5     11
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.935202    3.268030    0.953401     1XA   0  0.00000  0.00000 UNCH H1     12
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.576830    3.257690    1.663230     1XA   0  0.00000  0.00000 UNCH H2     13
  41     2 1     0 0     0 0     0 0     0 0     0 0    2.360760    3.426750   -0.114025     1XA   0  0.00000  0.00000 UNCH H3     14
  41     3 1     0 0     0 0     0 0     0 0     0 0   -0.191509    5.416780    1.350730     1XA   0  0.15000  0.15000 UNCH H4     15
  41    11 1     0 0     0 0     0 0     0 0     0 0    6.242380    5.628320    0.774407     1XA   0  0.00000  0.00000 UNCH H5     16
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.367260    6.885490    1.654680     1XA   0  0.00000  0.00000 UNCH H6     17
  41    11 1     0 0     0 0     0 0     0 0     0 0    5.380940    6.856400   -0.154204     1XA   0  0.00000  0.00000 UNCH H7     18
   34    [FIFGUW,34,34,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     4 1    11 1     0 0     0 0     0 0    1.300790    1.302910   -0.608838     1XA   0  0.21050  0.21050 FIFG S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    2.096240    0.220842   -1.276930     1XA   0 -0.50000 -0.50000 FIFG O1      2
  16     4 1     5 1     0 0     0 0     0 0     0 0    1.299390    2.505660    1.788300     1XA   0 -0.29600 -0.29600 FIFG O2      3
   3     1 1     3 1     5 1     9 1     0 0     0 0    1.982900    1.472990    1.064940     1XA   0  0.14900  0.14900 FIFG C1      4
   3     3 1     4 1     6 1    15 1     0 0     0 0    1.035020    1.152970    2.189490     1XA   0 -0.04700 -0.04700 FIFG C2      5
   3     5 1     7 1    10 1    14 1     0 0     0 0    1.550060    0.772933    3.559400     1XA   0  0.09500  0.09500 FIFG C3      6
   3     6 1     8 1    16 1    17 1     0 0     0 0    3.090840    0.946484    3.670660     1XA   0  0.00000  0.00000 FIFG C4      7
   3     7 1     9 1    12 1    13 1     0 0     0 0    3.931610    0.614077    2.407870     1XA   0  0.00000  0.00000 FIFG C5      8
   3     4 1     8 1    18 1    19 1     0 0     0 0    3.463520    1.486010    1.221030     1XA   0  0.09500  0.09500 FIFG C6      9
   3     6 1    20 1    21 1    22 1     0 0     0 0    0.877756    1.672170    4.621510     1XA   0  0.00000  0.00000 FIFG C7     10
   3     1 1    23 1    24 1    25 1     0 0     0 0    1.884960    2.894020   -1.234680     1XA   0  0.19350  0.19350 FIFG C8     11
   3     8 1    26 1    27 1    28 1     0 0     0 0    5.407830    0.948309    2.713030     1XA   0  0.00000  0.00000 FIFG C9     12
   3     8 1    29 1    30 1    31 1     0 0     0 0    3.865550   -0.873026    2.021490     1XA   0  0.00000  0.00000 FIFG C10    13
   3     6 1    32 1    33 1    34 1     0 0     0 0    1.132360   -0.677307    3.880290     1XA   0  0.00000  0.00000 FIFG C11    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    0.046540    0.766312    1.974450     1XA   0  0.10000  0.10000 FIFG H1     15
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.463850    0.368168    4.527000     1XA   0  0.00000  0.00000 FIFG H2     16
  41     7 1     0 0     0 0     0 0     0 0     0 0    3.297040    1.997610    3.922430     1XA   0  0.00000  0.00000 FIFG H3     17
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.970200    1.150080    0.307788     1XA   0  0.00000  0.00000 FIFG H4     18
  41     9 1     0 0     0 0     0 0     0 0     0 0    3.788080    2.524350    1.373930     1XA   0  0.00000  0.00000 FIFG H5     19
  41    10 1     0 0     0 0     0 0     0 0     0 0   -0.214278    1.584820    4.580440     1XA   0  0.00000  0.00000 FIFG H6     20
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.201970    1.401590    5.632690     1XA   0  0.00000  0.00000 FIFG H7     21
  41    10 1     0 0     0 0     0 0     0 0     0 0    1.120700    2.729250    4.464090     1XA   0  0.00000  0.00000 FIFG H8     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    2.973120    2.956250   -1.166510     1XA   0  0.00000  0.00000 FIFG H9     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.425550    3.706460   -0.667218     1XA   0  0.00000  0.00000 FIFG H10    24
  41    11 1     0 0     0 0     0 0     0 0     0 0    1.589000    2.980810   -2.283070     1XA   0  0.00000  0.00000 FIFG H11    25
  41    12 1     0 0     0 0     0 0     0 0     0 0    6.044450    0.769777    1.838960     1XA   0  0.00000  0.00000 FIFG H12    26
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.789080    0.333438    3.536180     1XA   0  0.00000  0.00000 FIFG H13    27
  41    12 1     0 0     0 0     0 0     0 0     0 0    5.528080    1.999330    2.999170     1XA   0  0.00000  0.00000 FIFG H14    28
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.624740   -1.116240    1.268480     1XA   0  0.00000  0.00000 FIFG H15    29
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.902190   -1.145400    1.582650     1XA   0  0.00000  0.00000 FIFG H16    30
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.046310   -1.516020    2.889640     1XA   0  0.00000  0.00000 FIFG H17    31
  41    14 1     0 0     0 0     0 0     0 0     0 0    0.040544   -0.764961    3.940400     1XA   0  0.00000  0.00000 FIFG H18    32
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.451580   -1.386950    3.115070     1XA   0  0.00000  0.00000 FIFG H19    33
  41    14 1     0 0     0 0     0 0     0 0     0 0    1.541870   -1.007120    4.841500     1XA   0  0.00000  0.00000 FIFG H20    34
   11    [FIGYID,11,11,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   3     2 1     3 1     4 1     5 1     0 0     0 0    2.866180    1.843010   -0.006130     1XA   0  0.05800  0.05800 UNCH C1      1
   3     1 1     3 1     6 1     7 1     0 0     0 0    4.279060    1.504000    0.367421     1XA   0 -0.20000 -0.20000 UNCH C2      2
   3     1 1     2 1     8 1     9 1     0 0     0 0    3.443370    2.354680    1.280620     1XA   0 -0.20000 -0.20000 UNCH C3      3
  26     1 1    10 1    11 1     0 0     0 0     0 0    1.855290    0.794463    0.045542     1XA   0 -0.87800 -0.87800 UNCH N1      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    2.734790    2.570680   -0.804230     1XA   0  0.10000  0.10000 UNCH H1      5
  41     2 1     0 0     0 0     0 0     0 0     0 0    4.501520    0.491718    0.684746     1XA   0  0.10000  0.10000 UNCH H2      6
  41     2 1     0 0     0 0     0 0     0 0     0 0    5.079020    1.983610   -0.183581     1XA   0  0.10000  0.10000 UNCH H3      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.104810    1.913490    2.211010     1XA   0  0.10000  0.10000 UNCH H4      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    3.677540    3.410250    1.347890     1XA   0  0.10000  0.10000 UNCH H5      9
  43     4 1     0 0     0 0     0 0     0 0     0 0    0.924774    1.194320    0.162092     1XA   0  0.36000  0.36000 UNCH H6     10
  43     4 1     0 0     0 0     0 0     0 0     0 0    1.831750    0.271071   -0.829005     1XA   0  0.36000  0.36000 UNCH H7     11
   32    [FIHXID,32,32,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  58    19 1     0 0     0 0     0 0     0 0     0 0    2.228160    9.883210   11.410500     1XA   0 -0.11000 -0.11000 UNCH BR1     1
  16     9 1    14 1     0 0     0 0     0 0     0 0    2.985570   11.360700    6.751010     1XA   0 -0.56000 -0.56000 UNCH O1      2
  15    10 2     0 0     0 0     0 0     0 0     0 0   -0.208184    9.155320    5.273330     1XA   0 -0.57000 -0.57000 UNCH O2      3
  16    12 1    31 1     0 0     0 0     0 0     0 0    1.506100   13.381000    4.768920     1XA   0 -0.68000 -0.68000 UNCH O3      4
  15    13 2     0 0     0 0     0 0     0 0     0 0    0.400472    6.017000    8.460210     1XA   0 -0.57000 -0.57000 UNCH O4      5
  16    16 1    32 1     0 0     0 0     0 0     0 0    2.317240   13.013100    9.009730     1XA   0 -0.68000 -0.68000 UNCH O5      6
  25     9 1    10 1    17 1     0 0     0 0     0 0    1.415720    9.553270    6.871870     1XA   0 -0.46910 -0.46910 UNCH N1      7
  25    10 1    13 1    26 1     0 0     0 0     0 0    0.091826    7.632870    6.904470     1XA   0 -0.49000 -0.49000 UNCH N2      8
   3     2 1     7 1    11 1    23 1     0 0     0 0    1.753050   10.824400    6.237250     1XA   0  0.58010  0.58010 UNCH C1      9
   2     3 2     7 1     8 1     0 0     0 0     0 0    0.400518    8.812140    6.284290     1XA   0  0.69000  0.69000 UNCH C2     10
   3     9 1    12 1    24 1    25 1     0 0     0 0    0.708121   11.906200    6.473810     1XA   0  0.00000  0.00000 UNCH C3     11
   3     4 1    11 1    14 1    27 1     0 0     0 0    1.498860   13.157800    6.182600     1XA   0  0.28000  0.28000 UNCH C4     12
   2     5 2     8 1    15 1     0 0     0 0     0 0    0.700196    7.120790    8.013850     1XA   0  0.61560  0.61560 UNCH C5     13
   3     2 1    12 1    16 1    28 1     0 0     0 0    2.914680   12.805200    6.649280     1XA   0  0.28000  0.28000 UNCH C6     14
   2    13 1    17 2    18 1     0 0     0 0     0 0    1.749970    7.973680    8.643840     1XA   0  0.01440  0.01440 UNCH C7     15
   3     6 1    14 1    29 1    30 1     0 0     0 0    3.263610   13.398500    8.015700     1XA   0  0.28000  0.28000 UNCH C8     16
   2     7 1    15 2    20 1     0 0     0 0     0 0    2.059790    9.117110    8.015180     1XA   0 -0.04100 -0.04100 UNCH C9     17
   2    15 1    19 2    21 1     0 0     0 0     0 0    2.432930    7.486130    9.828730     1XA   0 -0.15000 -0.15000 UNCH C10    18
   2     1 1    18 2    22 1     0 0     0 0     0 0    2.685130    8.140810   10.969800     1XA   0 -0.04000 -0.04000 UNCH C11    19
  41    17 1     0 0     0 0     0 0     0 0     0 0    2.857990    9.749390    8.390790     1XA   0  0.15000  0.15000 UNCH H1     20
  41    18 1     0 0     0 0     0 0     0 0     0 0    2.723740    6.436400    9.774100     1XA   0  0.15000  0.15000 UNCH H2     21
  41    19 1     0 0     0 0     0 0     0 0     0 0    3.187450    7.635720   11.788900     1XA   0  0.15000  0.15000 UNCH H3     22
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.892540   10.649600    5.162180     1XA   0  0.00000  0.00000 UNCH H4     23
  41    11 1     0 0     0 0     0 0     0 0     0 0    0.379803   11.900300    7.519610     1XA   0  0.00000  0.00000 UNCH H5     24
  41    11 1     0 0     0 0     0 0     0 0     0 0   -0.170852   11.780400    5.834870     1XA   0  0.00000  0.00000 UNCH H6     25
  43     8 1     0 0     0 0     0 0     0 0     0 0   -0.622812    7.068380    6.472960     1XA   0  0.37000  0.37000 UNCH H7     26
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.092840   14.056900    6.655140     1XA   0  0.00000  0.00000 UNCH H8     27
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.667790   13.118600    5.917500     1XA   0  0.00000  0.00000 UNCH H9     28
  41    16 1     0 0     0 0     0 0     0 0     0 0    4.249520   13.055900    8.346940     1XA   0  0.00000  0.00000 UNCH H10    29
  41    16 1     0 0     0 0     0 0     0 0     0 0    3.274220   14.491600    7.967580     1XA   0  0.00000  0.00000 UNCH H11    30
  42     4 1     0 0     0 0     0 0     0 0     0 0    0.594259   13.594200    4.499640     1XA   0  0.40000  0.40000 UNCH H12    31
  42     6 1     0 0     0 0     0 0     0 0     0 0    2.435320   12.054900    9.144020     1XA   0  0.40000  0.40000 UNCH H13    32
   23    [FIKJAK,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1    12 1     0 0     0 0     0 0    9.648190   -0.121117   -4.297870     1XA   0 -0.03820 -0.03820 UNCH C1      1
   2     1 2     3 1     7 1     0 0     0 0     0 0   10.960400    0.161099   -4.505910     1XA   0 -0.07320 -0.07320 UNCH C2      2
   3     2 1     4 1    20 1    21 1     0 0     0 0   11.444600    1.372470   -5.270510     1XA   0  0.13820  0.13820 UNCH C3      3
   3     3 1     5 1     8 1     9 1     0 0     0 0   10.403600    1.979070   -6.226820     1XA   0  0.40000  0.40000 UNCH C4      4
   3     4 1     6 1    22 1    23 1     0 0     0 0    9.067900    2.137750   -5.475830     1XA   0  0.00000  0.00000 UNCH C5      5
   3     1 1     5 1    10 1    11 1     0 0     0 0    8.527260    0.836315   -4.815350     1XA   0  0.53820  0.53820 UNCH C6      6
   1     2 1    13 3     0 0     0 0     0 0     0 0   11.986700   -0.706385   -4.007300     1XA   0  0.49210  0.49210 UNCH C7      7
   1     4 1    14 3     0 0     0 0     0 0     0 0   10.875900    3.318630   -6.638280     1XA   0  0.35710  0.35710 UNCH C8      8
   1     4 1    15 3     0 0     0 0     0 0     0 0   10.260800    1.125380   -7.420000     1XA   0  0.35710  0.35710 UNCH C9      9
   1     6 1    16 3     0 0     0 0     0 0     0 0    7.675100    0.111323   -5.788270     1XA   0  0.35710  0.35710 UNCH C10    10
   1     6 1    17 3     0 0     0 0     0 0     0 0    7.700540    1.252660   -3.652810     1XA   0  0.35710  0.35710 UNCH C11    11
  25     1 1    18 1    19 1     0 0     0 0     0 0    9.238330   -1.274360   -3.630750     1XA   0 -0.90000 -0.90000 UNCH N1     12
  24     7 3     0 0     0 0     0 0     0 0     0 0   12.818000   -1.394040   -3.584800     1XA   0 -0.55710 -0.55710 UNCH N2     13
  24     8 3     0 0     0 0     0 0     0 0     0 0   11.242700    4.383250   -6.915110     1XA   0 -0.55710 -0.55710 UNCH N3     14
  24     9 3     0 0     0 0     0 0     0 0     0 0   10.154000    0.424103   -8.336070     1XA   0 -0.55710 -0.55710 UNCH N4     15
  24    10 3     0 0     0 0     0 0     0 0     0 0    6.989960   -0.410219   -6.566300     1XA   0 -0.55710 -0.55710 UNCH N5     16
  24    11 3     0 0     0 0     0 0     0 0     0 0    7.083250    1.597780   -2.732140     1XA   0 -0.55710 -0.55710 UNCH N6     17
  43    12 1     0 0     0 0     0 0     0 0     0 0    9.940250   -1.807690   -3.112320     1XA   0  0.40000  0.40000 UNCH H1     18
  43    12 1     0 0     0 0     0 0     0 0     0 0    8.336110   -1.270240   -3.150720     1XA   0  0.40000  0.40000 UNCH H2     19
  41     3 1     0 0     0 0     0 0     0 0     0 0   11.761000    2.120320   -4.528080     1XA   0  0.00000  0.00000 UNCH H3     20
  41     3 1     0 0     0 0     0 0     0 0     0 0   12.350600    1.110100   -5.837400     1XA   0  0.00000  0.00000 UNCH H4     21
  41     5 1     0 0     0 0     0 0     0 0     0 0    8.305230    2.570120   -6.142680     1XA   0  0.00000  0.00000 UNCH H5     22
  41     5 1     0 0     0 0     0 0     0 0     0 0    9.217840    2.898850   -4.692070     1XA   0  0.00000  0.00000 UNCH H6     23
   19    [FIKZOO10,19,19,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     6 1     7 1     0 0     0 0     0 0    0.943497    3.460040   -0.487429     1XA   0  0.02840  0.02840 FIKJ C1      1
   2     1 2     3 1    13 1     0 0     0 0     0 0   -0.138719    2.567890   -0.507411     1XA   0 -0.15000 -0.15000 FIKJ C2      2
   2     2 1     4 2    14 1     0 0     0 0     0 0   -1.316880    2.892600   -1.184500     1XA   0 -0.15000 -0.15000 FIKJ C3      3
   2     3 2     5 1    15 1     0 0     0 0     0 0   -1.424890    4.110630   -1.851850     1XA   0 -0.15000 -0.15000 FIKJ C4      4
   2     4 1     6 2    16 1     0 0     0 0     0 0   -0.356780    5.004990   -1.842870     1XA   0 -0.15000 -0.15000 FIKJ C5      5
   2     1 1     5 2    17 1     0 0     0 0     0 0    0.821393    4.681810   -1.164820     1XA   0 -0.15000 -0.15000 FIKJ C6      6
   2     1 1     8 2    10 1     0 0     0 0     0 0    2.180690    3.110430    0.215185     1XA   0  0.08060  0.08060 FIKJ C7      7
   2     7 2    11 1    18 1     0 0     0 0     0 0    2.871360    3.912070    1.039190     1XA   0 -0.04900 -0.04900 FIKJ C8      8
   2    10 1    11 1    12 2     0 0     0 0     0 0    3.903890    1.643300    0.784743     1XA   0  0.58100  0.58100 FIKJ C9      9
  25     7 1     9 1    19 1     0 0     0 0     0 0    2.744020    1.864200    0.079837     1XA   0 -0.53900 -0.53900 FIKJ N1     10
  49     8 1     9 1     0 0     0 0     0 0     0 0    4.281890    3.113980    1.680000     1XA   0 -0.24200 -0.24200 FIKJ S1     11
  49     9 2     0 0     0 0     0 0     0 0     0 0    4.761300    0.230195    0.762931     1XA   0 -0.38000 -0.38000 FIKJ S2     12
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.082353    1.617660    0.019232     1XA   0  0.15000  0.15000 FIKJ H1     13
  41     3 1     0 0     0 0     0 0     0 0     0 0   -2.151410    2.195760   -1.187690     1XA   0  0.15000  0.15000 FIKJ H2     14
  41     4 1     0 0     0 0     0 0     0 0     0 0   -2.341610    4.363060   -2.378990     1XA   0  0.15000  0.15000 FIKJ H3     15
  41     5 1     0 0     0 0     0 0     0 0     0 0   -0.438825    5.954120   -2.366790     1XA   0  0.15000  0.15000 FIKJ H4     16
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.646670    5.390420   -1.183500     1XA   0  0.15000  0.15000 FIKJ H5     17
  41     8 1     0 0     0 0     0 0     0 0     0 0    2.612190    4.927310    1.306070     1XA   0  0.15000  0.15000 FIKJ H6     18
  43    10 1     0 0     0 0     0 0     0 0     0 0    2.357790    1.152790   -0.526343     1XA   0  0.37000  0.37000 FIKJ H7     19
   25    [FILGEM,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
   2     2 2     5 1     8 1     0 0     0 0     0 0   -0.213567    1.243240   13.279900     1XA   0 -0.02840 -0.02840 UNCH C1      1
   2     1 2     6 1    13 1     0 0     0 0     0 0    1.101800    1.545450   13.378900     1XA   0 -0.02920 -0.02920 UNCH C2      2
   2     4 1    13 1    16 2     0 0     0 0     0 0    1.597960   -0.606664   14.437000     1XA   0  0.61560  0.61560 UNCH C3      3
   2     3 1     5 2     7 1     0 0     0 0     0 0    0.155666   -0.947003   14.332500     1XA   0  0.07940  0.07940 UNCH C4      4
   2     1 1     4 2    18 1     0 0     0 0     0 0   -0.675677   -0.047899   13.778900     1XA   0 -0.15000 -0.15000 UNCH C5      5
   3     2 1    19 1    20 1    21 1     0 0     0 0    1.761010    2.820570   12.922400     1XA   0  0.13820  0.13820 UNCH C6      6
   1     4 1    14 3     0 0     0 0     0 0     0 0   -0.308614   -2.197880   14.812900     1XA   0  0.49210  0.49210 UNCH C7      7
   2     1 1     9 2    12 1     0 0     0 0     0 0   -1.169110    2.193500   12.681000     1XA   0  0.02840  0.02840 UNCH C8      8
   2     8 2    10 1    22 1     0 0     0 0     0 0   -1.442160    2.151740   11.313000     1XA   0 -0.15000 -0.15000 UNCH C9      9
   2     9 1    15 2    23 1     0 0     0 0     0 0   -2.355970    3.056890   10.801100     1XA   0  0.16000  0.16000 UNCH C10    10
   2    12 2    15 1    24 1     0 0     0 0     0 0   -2.726250    3.989860   12.872300     1XA   0  0.16000  0.16000 UNCH C11    11
   2     8 1    11 2    25 1     0 0     0 0     0 0   -1.829580    3.127890   13.480100     1XA   0 -0.15000 -0.15000 UNCH C12    12
  25     2 1     3 1    17 1     0 0     0 0     0 0    1.962530    0.625426   13.947200     1XA   0 -0.53900 -0.53900 UNCH N1     13
  24     7 3     0 0     0 0     0 0     0 0     0 0   -0.749147   -3.204570   15.187600     1XA   0 -0.55710 -0.55710 UNCH N2     14
  25    10 2    11 1     0 0     0 0     0 0     0 0   -3.001530    3.975590   11.550700     1XA   0 -0.62000 -0.62000 UNCH N3     15
  15     3 2     0 0     0 0     0 0     0 0     0 0    2.425930   -1.366060   14.927100     1XA   0 -0.57000 -0.57000 UNCH O1     16
  43    13 1     0 0     0 0     0 0     0 0     0 0    2.950570    0.840725   14.026900     1XA   0  0.37000  0.37000 UNCH H1     17
  41     5 1     0 0     0 0     0 0     0 0     0 0   -1.738660   -0.262423   13.685500     1XA   0  0.15000  0.15000 UNCH H2     18
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.528880    2.598870   12.173100     1XA   0  0.00000  0.00000 UNCH H3     19
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.067490    3.537340   12.475600     1XA   0  0.00000  0.00000 UNCH H4     20
  41     6 1     0 0     0 0     0 0     0 0     0 0    2.243270    3.318490   13.770700     1XA   0  0.00000  0.00000 UNCH H5     21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.957582    1.436300   10.657400     1XA   0  0.15000  0.15000 UNCH H6     22
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.601950    3.067700    9.742900     1XA   0  0.15000  0.15000 UNCH H7     23
  41    11 1     0 0     0 0     0 0     0 0     0 0   -3.264480    4.737040   13.448900     1XA   0  0.15000  0.15000 UNCH H8     24
  41    12 1     0 0     0 0     0 0     0 0     0 0   -1.653210    3.189020   14.548600     1XA   0  0.15000  0.15000 UNCH H9     25
   24    [FILNOD,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  49     2 2     4 1    11 1     0 0     0 0     0 0    8.431200    6.681780    1.444990     1XA   0  0.49800  0.49800 UNCH S1      1
  15     1 2     0 0     0 0     0 0     0 0     0 0    9.165470    5.773320    0.505728     1XA   0 -0.50000 -0.50000 UNCH O1      2
  16     4 1    14 1     0 0     0 0     0 0     0 0   10.188300    6.146430    3.219160     1XA   0 -0.30000 -0.30000 UNCH O2      3
  25     1 1     3 1     5 1     0 0     0 0     0 0    9.362870    7.237260    2.730920     1XA   0 -0.43200 -0.43200 UNCH N1      4
   3     4 1     6 1    12 1    13 1     0 0     0 0   10.209400    8.429420    2.460440     1XA   0  0.41350  0.41350 UNCH C1      5
   2     5 1     7 2    11 1     0 0     0 0     0 0    9.477780    9.150180    1.347060     1XA   0 -0.14350 -0.14350 UNCH C2      6
   2     6 2     8 1    15 1     0 0     0 0     0 0    9.665680   10.454400    0.898090     1XA   0 -0.15000 -0.15000 UNCH C3      7
   2     7 1     9 2    16 1     0 0     0 0     0 0    8.917510   10.908300   -0.191427     1XA   0 -0.15000 -0.15000 UNCH C4      8
   2     8 2    10 1    17 1     0 0     0 0     0 0    7.999950   10.062600   -0.829448     1XA   0 -0.15000 -0.15000 UNCH C5      9
   2     9 1    11 2    18 1     0 0     0 0     0 0    7.815280    8.753990   -0.380493     1XA   0 -0.15000 -0.15000 UNCH C6     10
   2     1 1     6 1    10 2     0 0     0 0     0 0    8.554150    8.314990    0.709865     1XA   0  0.06400  0.06400 UNCH C7     11
   3     5 1    19 1    20 1    21 1     0 0     0 0   10.288500    9.259290    3.747140     1XA   0  0.00000  0.00000 UNCH C8     12
   3     5 1    22 1    23 1    24 1     0 0     0 0   11.629700    8.087550    1.963970     1XA   0  0.00000  0.00000 UNCH C9     13
  42     3 1     0 0     0 0     0 0     0 0     0 0    9.693680    5.869640    4.010960     1XA   0  0.40000  0.40000 UNCH H1     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   10.389600   11.112600    1.369180     1XA   0  0.15000  0.15000 UNCH H2     15
  41     8 1     0 0     0 0     0 0     0 0     0 0    9.056410   11.923500   -0.556579     1XA   0  0.15000  0.15000 UNCH H3     16
  41     9 1     0 0     0 0     0 0     0 0     0 0    7.433350   10.426800   -1.683260     1XA   0  0.15000  0.15000 UNCH H4     17
  41    10 1     0 0     0 0     0 0     0 0     0 0    7.112030    8.093580   -0.878178     1XA   0  0.15000  0.15000 UNCH H5     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    9.293520    9.572800    4.086090     1XA   0  0.00000  0.00000 UNCH H6     19
  41    12 1     0 0     0 0     0 0     0 0     0 0   10.882400   10.169200    3.603090     1XA   0  0.00000  0.00000 UNCH H7     20
  41    12 1     0 0     0 0     0 0     0 0     0 0   10.754900    8.689870    4.559630     1XA   0  0.00000  0.00000 UNCH H8     21
  41    13 1     0 0     0 0     0 0     0 0     0 0   11.609200    7.448890    1.072770     1XA   0  0.00000  0.00000 UNCH H9     22
  41    13 1     0 0     0 0     0 0     0 0     0 0   12.183900    8.995290    1.695860     1XA   0  0.00000  0.00000 UNCH H10    23
  41    13 1     0 0     0 0     0 0     0 0     0 0   12.214200    7.571440    2.734110     1XA   0  0.00000  0.00000 UNCH H11    24
   23    [FINBIN,23,23,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  57    18 1     0 0     0 0     0 0     0 0     0 0   -3.150000   12.597700    4.042700     1XA   0 -0.29000 -0.29000 UNCH CL1     1
  57    18 1     0 0     0 0     0 0     0 0     0 0   -2.897820   10.691100    1.851700     1XA   0 -0.29000 -0.29000 UNCH CL2     2
  57    18 1     0 0     0 0     0 0     0 0     0 0   -5.331850   10.796500    3.430850     1XA   0 -0.29000 -0.29000 UNCH CL3     3
  57    19 1     0 0     0 0     0 0     0 0     0 0    1.391810    9.614960    2.375070     1XA   0 -0.29000 -0.29000 UNCH CL4     4
  57    19 1     0 0     0 0     0 0     0 0     0 0    1.802770    7.803170    4.621820     1XA   0 -0.29000 -0.29000 UNCH CL5     5
  57    19 1     0 0     0 0     0 0     0 0     0 0    0.829162    6.790770    2.080880     1XA   0 -0.29000 -0.29000 UNCH CL6     6
  57    20 1     0 0     0 0     0 0     0 0     0 0   -2.473070   10.691800    8.010340     1XA   0 -0.29000 -0.29000 UNCH CL7     7
  57    20 1     0 0     0 0     0 0     0 0     0 0    0.432499   10.474600    7.911020     1XA   0 -0.29000 -0.29000 UNCH CL8     8
  57    20 1     0 0     0 0     0 0     0 0     0 0   -1.138230    8.362420    9.115490     1XA   0 -0.29000 -0.29000 UNCH CL9     9
  53    12 1    13 1    14 1     0 0     0 0     0 0   -2.776270    7.250990    4.937700     1XA   0  0.30300  0.30300 UNCH P1     10
  53    15 1    16 1    17 1     0 0     0 0     0 0   -1.047690    9.949900    4.818160     1XA   0 -0.50070 -0.50070 UNCH P2     11
  16    10 1    15 1     0 0     0 0     0 0     0 0   -3.417160    8.533320    4.180400     1XA   0 -0.38100 -0.38100 UNCH O1     12
  16    10 1    16 1     0 0     0 0     0 0     0 0   -1.329380    7.197380    4.208170     1XA   0 -0.38100 -0.38100 UNCH O2     13
  16    10 1    17 1     0 0     0 0     0 0     0 0   -2.350380    7.945700    6.339340     1XA   0 -0.38100 -0.38100 UNCH O3     14
   3    11 1    12 1    18 1    21 1     0 0     0 0   -2.974890    9.862220    4.530600     1XA   0  0.44690  0.44690 UNCH C1     15
   3    11 1    13 1    19 1    22 1     0 0     0 0   -0.762404    8.406620    3.659990     1XA   0  0.44690  0.44690 UNCH C2     16
   3    11 1    14 1    20 1    23 1     0 0     0 0   -1.187190    8.799470    6.387090     1XA   0  0.44690  0.44690 UNCH C3     17
   3     1 1     2 1     3 1    15 1     0 0     0 0   -3.532240   10.918400    3.515210     1XA   0  0.87000  0.87000 UNCH C4     18
   3     4 1     5 1     6 1    16 1     0 0     0 0    0.728428    8.177070    3.233520     1XA   0  0.87000  0.87000 UNCH C5     19
   3     7 1     8 1     9 1    17 1     0 0     0 0   -1.108130    9.553780    7.758910     1XA   0  0.87000  0.87000 UNCH C6     20
  41    15 1     0 0     0 0     0 0     0 0     0 0   -3.432270   10.107200    5.495900     1XA   0  0.00000  0.00000 UNCH H1     21
  41    16 1     0 0     0 0     0 0     0 0     0 0   -1.306830    8.623550    2.733950     1XA   0  0.00000  0.00000 UNCH H2     22
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.308846    8.144820    6.356360     1XA   0  0.00000  0.00000 UNCH H3     23
   22    [FINPEX,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  16     9 1    22 1     0 0     0 0     0 0     0 0   -1.718940    3.628240    8.807810     1XA   0 -0.65000 -0.65000 CHGB O1      1
  15     9 2     0 0     0 0     0 0     0 0     0 0   -1.098460    3.019600    6.752710     1XA   0 -0.57000 -0.57000 CHGB O2      2
  16    10 1    18 1     0 0     0 0     0 0     0 0   -0.684464   -1.761060    8.844940     1XA   0 -0.68000 -0.68000 CHGB O3      3
  32     5 1    19 1    20 1    21 1     0 0     0 0   -0.322589    0.457559    7.617360     1XA   0 -0.82200 -0.82200 CHGB N1      4
   3     4 1     6 1     8 1     9 1     0 0     0 0   -1.292310    1.217080    8.463630     1XA   0  0.52500  0.52500 CHGB C1      5
   3     5 1     7 1    11 1    12 1     0 0     0 0   -2.635890    0.455536    8.617230     1XA   0  0.00000  0.00000 CHGB C2      6
   3     6 1     8 1    10 1    13 1     0 0     0 0   -2.116640   -0.144829    9.947990     1XA   0  0.00000  0.00000 CHGB C3      7
   3     5 1     7 1    14 1    15 1     0 0     0 0   -1.042110    0.972719    9.974870     1XA   0  0.00000  0.00000 CHGB C4      8
   2     1 1     2 2     5 1     0 0     0 0     0 0   -1.364510    2.689150    7.904500     1XA   0  0.66700  0.66700 CHGB C5      9
   3     3 1     7 1    16 1    17 1     0 0     0 0   -1.624560   -1.589300    9.913680     1XA   0  0.28000  0.28000 CHGB C6     10
  41     6 1     0 0     0 0     0 0     0 0     0 0   -3.502160    1.115370    8.750080     1XA   0  0.00000  0.00000 CHGB H1     11
  41     6 1     0 0     0 0     0 0     0 0     0 0   -2.879720   -0.264522    7.829570     1XA   0  0.00000  0.00000 CHGB H2     12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.844670   -0.040414   10.763600     1XA   0  0.00000  0.00000 CHGB H3     13
  41     8 1     0 0     0 0     0 0     0 0     0 0   -1.317200    1.813630   10.622300     1XA   0  0.00000  0.00000 CHGB H4     14
  41     8 1     0 0     0 0     0 0     0 0     0 0   -0.031990    0.654916   10.253100     1XA   0  0.00000  0.00000 CHGB H5     15
  41    10 1     0 0     0 0     0 0     0 0     0 0   -1.129740   -1.849530   10.854600     1XA   0  0.00000  0.00000 CHGB H6     16
  41    10 1     0 0     0 0     0 0     0 0     0 0   -2.461210   -2.275800    9.750170     1XA   0  0.00000  0.00000 CHGB H7     17
  42     3 1     0 0     0 0     0 0     0 0     0 0   -0.429432   -2.709850    8.894880     1XA   0  0.40000  0.40000 CHGB H8     18
  44     4 1     0 0     0 0     0 0     0 0     0 0    0.635099    0.814440    7.705450     1XA   0  0.45000  0.45000 CHGB H9     19
  44     4 1     0 0     0 0     0 0     0 0     0 0   -0.574508    0.510480    6.621110     1XA   0  0.45000  0.45000 CHGB H10    20
  44     4 1     0 0     0 0     0 0     0 0     0 0   -0.309471   -0.546049    7.896580     1XA   0  0.45000  0.45000 CHGB H11    21
  42     1 1     0 0     0 0     0 0     0 0     0 0   -1.727900    4.489500    8.330210     1XA   0  0.50000  0.50000 CHGB H12    22
   28    [FITGIY,28,28,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 # 
  25     2 2    12 1     0