1.00000000 1.00000000 1.00000000 < LEN 
90.0000000 90.0000000 90.0000000 < ANG 
-0.6642001 2.29689359 -2.3666072 C 001 
0.31478661 2.57870897 -1.2596502 C 002 
0.00413365 2.02537099 0.12366206 C 003 
1.09298253 2.39858337 1.12928868 C 004 
0.79695828 1.90391309 2.54484249 C 005 
0.59319990 0.39397863 2.67380835 C 006 
1.77049887 -0.4478780 2.21321600 C 007 
1.54190758 -1.9468920 2.29151670 C 008 
0.35878923 -2.4646276 1.44709740 C 009 
0.44211571 -2.1256763 -0.0360099 C 010 
-0.7861110 -2.6240264 -0.7714223 C 011 
-0.8553270 -2.2090309 -2.2698828 C 012 
-0.8369447 -0.6912762 -2.5247439 C 013 
-1.8892900 0.08542730 -1.7540193 C 014 
-1.9746728 1.57770978 -2.1148167 C 015 
-0.5062495 2.65634044 -3.5042703 O 016 
0.40662126 3.60648995 -1.1629258 H 017 
1.07481990 2.19320079 -1.5313997 H 018 
-0.8297120 2.38352973 0.49520655 H 019 
-0.0468957 0.98935152 0.06532036 H 020 
1.95918756 1.98010339 0.80226812 H 021 
1.08030119 3.39917380 1.12468276 H 022 
-0.0047515 2.40587398 2.95169906 H 023 
1.52500845 2.17364720 3.16664216 H 024 
-0.1796930 0.10205023 2.13798592 H 025 
0.38681685 0.19826276 3.64258758 H 026 
1.99427735 -0.1986016 1.26286046 H 027 
2.46289872 -0.2315125 2.70604981 H 028 
2.32476324 -2.4340924 2.03051437 H 029 
1.38570596 -2.2632033 3.21270139 H 030 
-0.4454110 -2.0517042 1.80021820 H 031 
0.37240467 -3.5183122 1.49315663 H 032 
1.22914620 -2.6216952 -0.4720373 H 033 
0.47952223 -1.1482455 -0.1649758 H 034 
-1.5603861 -2.2532759 -0.3185065 H 035 
-0.7892551 -3.6093920 -0.7790989 H 036 
-0.0876975 -2.6575290 -2.8210583 H 037 
-1.7194768 -2.5931271 -2.6982337 H 038 
0.05369143 -0.2379791 -2.3297598 H 039 
-0.9501020 -0.5077977 -3.4505345 H 040 
-1.7611321 0.01016212 -0.7637458 H 041 
-2.7866414 -0.2861561 -1.9459328 H 042 
-2.5124750 1.62353860 -2.8978237 H 043 
-2.4641121 2.13972205 -1.3778689 H 044 
C 001 - C 002 = 1.504  
C 001 - C 015 = 1.516  
C 001 - O 016 = 1.204  
C 002 - C 003 = 1.522  
C 002 - H 017 = 1.036  
C 002 - H 018 = 0.894  
C 003 - C 004 = 1.528  
C 003 - H 019 = 0.981  
C 003 - H 020 = 1.039  
C 004 - C 005 = 1.528  
C 004 - H 021 = 1.016  
C 004 - H 022 = 1.001  
C 005 - C 006 = 1.529  
C 005 - H 023 = 1.030  
C 005 - H 024 = 0.995  
C 006 - C 007 = 1.519  
C 006 - H 025 = 0.985  
C 006 - H 026 = 1.010  
C 007 - C 008 = 1.518  
C 007 - H 027 = 1.008  
C 007 - H 028 = 0.877  
C 008 - C 009 = 1.543  
C 008 - H 029 = 0.958  
C 008 - H 030 = 0.986  
C 009 - C 010 = 1.524  
C 009 - H 031 = 0.971  
C 009 - H 032 = 1.055  
C 010 - C 011 = 1.516  
C 010 - H 033 = 1.027  
C 010 - H 034 = 0.987  
C 011 - C 012 = 1.556  
C 011 - H 035 = 0.971  
C 011 - H 036 = 0.985  
C 012 - C 013 = 1.539  
C 012 - H 037 = 1.046  
C 012 - H 038 = 1.038  
C 013 - C 014 = 1.518  
C 013 - H 039 = 1.018  
C 013 - H 040 = 0.951  
C 014 - C 015 = 1.538  
C 014 - H 041 = 1.001  
C 014 - H 042 = 0.990  
C 015 - H 043 = 0.951  
C 015 - H 044 = 1.048  
