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2-[2-[2-(benzyloxycarbonylamino)ethoxy]ethoxy]acetic acid; N-cyclohexylcyclohexanamine
2-[2-[2-(benzyloxycarbonylamino)ethoxy]ethoxy]acetic acid; N-cyclohexylcyclohexanamine ID: AN-27858
CAS:560088-84-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CCNC(=O)OCc1ccccc1)CCOCC(=O)O.N(C1CCCCC1)C1CCCCC1	46856359
FORMULA: C26H42N2O6
MASS: 478.6215
EXACT MASS: 478.3042871
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    2.6458     6.9283     0.0000 
   O   4    3.6056     1.7320     6.2450     0.0000 
   O   5    5.1962     9.5394     2.6457     8.7178     0.0000 
   O   6    4.5826     8.7178     2.0000     8.1854     1.7320     0.0000 
   N   7    9.2818     8.0005    11.3876     6.7470    13.0921    13.3375 
   N   8    2.6457     1.7321     5.1962     1.7321     7.8102     7.0000 
   C   9    9.4585     7.7019    11.7041     6.6206    13.5541    13.6821 
   C  10    8.3694     7.4096    10.4197     6.0346    12.0953    12.3605 
   C  11    7.5663     6.4113     9.7351     5.0615    11.5542    11.7041 
   C  12    8.3508     7.9115    10.2108     6.4114    11.7041    12.1026 
   C  13   10.4196     8.4513    12.6922     7.4792    14.5540    14.6733 
   C  14    8.7559     6.7470    11.0991     5.7477    13.0735    13.0921 
   C  15    6.6440     5.9160     8.7559     4.4173    10.5543    10.7182 
   C  16    7.5252     7.5156     9.2818     5.9160    10.7182    11.1519 
   C  17    9.1091     6.6206    11.5543     5.8605    13.6465    13.5541 
   C  18   10.7182     8.3507    13.0921     7.5663    15.0708    15.0869 
   C  19    6.6206     6.5336     8.5063     4.9196    10.1036    10.4196 
   C  20   10.1036     7.4792    12.5542     6.8156    14.6401    14.5540 
   C  21    1.0000     3.4641     3.4641     3.0000     6.0828     5.2915 
   C  22    1.7320     2.6458     4.3589     2.0000     6.9282     6.2450 
   C  23    1.0000     5.1962     1.7321     4.5826     4.3589     3.6056 
   C  24    1.7320     6.0828     1.0001     5.2915     3.4641     3.0000 
   C  25    6.0828     1.7320     8.6603     3.0000    11.2694    10.4403 
   C  26    5.1962     1.0000     7.8103     2.0000    10.3923     9.6437 
   C  27    3.4641     1.0000     6.0828     1.0000     8.6603     7.9373 
   C  28    6.9282     2.6457     9.5394     3.6055    12.1244    11.3578 
   C  29    6.2450     2.0000     8.7178     3.6055    11.3578    10.3923 
   C  30    7.8102     3.4641    10.3923     4.5826    13.0000    12.1655 
   C  31    7.2111     3.0000     9.6437     4.5826    12.2882    11.2694 
   C  32    3.4641     7.8103     1.0000     7.0000     1.7320     1.7320 
   C  33    7.9373     3.6055    10.4403     5.0000    13.0767    12.1244 
   C  34    4.3589     8.6603     1.7320     7.9373     1.0000     1.0000 
   H  35    9.9197     8.2992    12.1056     7.1784    13.8799    14.0711 
   H  36    8.4406     7.1511    10.5947     5.8747    12.3723    12.5579 
   H  37    8.0431     6.5854    10.2711     5.3493    12.1362    12.2491 
   H  38    7.2643     5.8487     9.5296     4.5647    11.4554    11.5150 
   H  39    8.6058     8.4168    10.3435     6.8732    11.7119    12.1971 
   H  40    8.9574     8.3735    10.8308     6.9206    12.3138    12.7220 
   H  41   10.4945     8.7702    12.6910     7.7016    14.4652    14.6576 
   H  42   11.0376     9.0393    13.3004     8.0925    15.1401    15.2788 
   H  43    8.2118     6.1272    10.5959     5.1417    12.6286    12.5931 
   H  44    8.3915     6.6835    10.6713     5.5500    12.5826    12.6566 
   H  45    9.7832     8.6131    11.8260     7.3376    13.4522    13.7589 
   H  46    6.5182     5.4237     8.7525     4.0056    10.6714    10.7354 
   H  47    6.0259     5.4904     8.1418     3.9234     9.9709    10.1080 
   H  48    7.2011     7.5427     8.8374     5.8883    10.1863    10.6762 
   H  49    7.9860     8.1273     9.6323     6.5154    10.9464    11.4641 
   H  50   11.2597     8.9656    13.6011     8.1557    15.5317    15.5917 
   H  51   11.1264     8.5590    13.5420     7.8836    15.5689    15.5402 
   H  52    9.1695     6.4039    11.6705     5.7999    13.8373    13.6691 
   H  53    8.5079     6.0181    10.9710     5.2407    13.0955    12.9709 
   H  54   10.6656     7.9013    13.1362     7.3266    15.2431    15.1361 
   H  55    9.9536     7.1071    12.4546     6.5681    14.6126    14.4534 
   H  56    6.0057     6.0148     7.9315     4.3672     9.5977     9.8601 
   H  57    6.4665     6.7873     8.2021     5.1186     9.6809    10.0791 
   H  58    1.5967     3.1022     3.8917     2.9562     6.5338     5.6192 
   H  59    1.0812     3.8918     3.1021     3.5889     5.7469     4.8262 
   H  60    1.4156     3.1512     4.0507     2.1943     6.5470     5.9981 
   H  61    2.1829     2.4059     4.8282     1.4332     7.3422     6.7558 
   H  62    1.0813     4.8211     2.1829     4.3998     4.8281     3.8981 
   H  63    1.5968     5.6149     1.4155     5.1245     4.0506     3.1102 
   H  64    2.1829     6.5339     1.0813     5.6193     3.1022     2.9561 
   H  65    1.4155     5.7469     1.5969     4.8262     3.8918     3.5889 
   H  66    2.8292     1.8397     5.2330     2.2901     7.8743     6.9386 
   H  67    4.8211     1.0812     7.4597     1.4332    10.0051     9.3390 
   H  68    5.6149     1.5968     8.2506     2.1944    10.8013    10.1195 
   H  69    6.9559     2.8291     9.5919     3.4849    12.1402    11.4562 
   H  70    5.8142     1.7733     8.2283     3.4849    10.8731     9.8602 
   H  71    8.3333     4.0130    10.9336     5.0104    13.5286    12.7289 
   H  72    7.4070     3.3533     9.7593     5.0104    12.4042    11.3139 
   H  73    3.8917     8.2506     1.5967     7.3455     1.4156     2.0295 
   H  74    3.1021     7.4597     1.0812     6.5507     2.1829     2.3451 
   H  75    8.5255     4.2100    11.0075     5.6200    13.6479    12.6651 
   H  76    5.7415    10.0650     3.1407     9.2900     0.6200     1.8397 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    8.4514     0.0000 
   C   9    1.0000     8.3508     0.0000 
   C  10    1.0000     7.7019     1.7320     0.0000 
   C  11    1.7321     6.7470     2.0000     1.0001     0.0000 
   C  12    1.7320     8.0006     2.6457     1.0000     1.7321     0.0000 
   C  13    1.7320     9.2110     1.0000     2.6457     3.0000     3.4641 
   C  14    1.7320     7.4793     1.0000     2.0000     1.7321     3.0000 
   C  15    2.6458     6.0346     3.0000     1.7321     1.0000     2.0000 
   C  16    2.6458     7.4096     3.4641     1.7321     2.0000     1.0001 
   C  17    2.6457     7.5664     1.7320     3.0000     2.6458     4.0000 
   C  18    2.6457     9.2818     1.7320     3.4641     3.6056     4.3589 
   C  19    3.0000     6.4114     3.6056     2.0000     1.7320     1.7321 
   C  20    3.0000     8.5063     2.0000     3.6055     3.4641     4.5826 
   C  21    9.2110     1.7320     9.2818     8.3508     7.4792     8.4514 
   C  22    8.3508     1.0000     8.3694     7.5253     6.6206     7.7019 
   C  23   10.2107     3.4641    10.4196     9.2818     8.5062     9.2110 
   C  24   10.4196     4.3589    10.7182     9.4585     8.7558     9.2818 
   C  25    7.9115     3.4641     7.4096     7.5157     6.5336     8.1961 
   C  26    7.4096     2.6458     7.0151     6.9135     5.9160     7.5157 
   C  27    7.7019     1.0001     7.5252     7.0151     6.0345     7.4096 
   C  28    7.5157     4.3589     6.9135     7.2374     6.2914     8.0043 
   C  29    8.9100     3.6056     8.4082     8.5019     7.5156     9.1636 
   C  30    8.1961     5.1962     7.5157     8.0043     7.0903     8.8181 
   C  31    9.4910     4.5826     8.9100     9.1636     8.1960     9.8824 
   C  32   11.7041     6.0828    12.0953    10.7182    10.1036    10.4197 
   C  33    9.1636     5.2915     8.5019     8.9368     8.0043     9.7240 
   C  34   12.6922     6.9282    13.0921    11.7041    11.0990    11.3876 
   H  35    0.8743     8.9047     0.6200     1.8396     2.3716     2.6008 
   H  36    0.8743     7.5774     1.2346     0.6200     0.8744     1.6200 
   H  37    1.4156     7.0640     1.4331     1.0813     0.6201     2.0296 
   H  38    2.1829     6.2737     2.1943     1.5968     0.6200     2.3452 
   H  39    2.1829     8.4190     3.1512     1.5967     2.3451     0.6200 
   H  40    1.4155     8.5389     2.4059     1.0812     2.0296     0.6200 
   H  41    1.4156     9.4315     1.0813     2.4059     2.9562     3.1022 
   H  42    2.1829     9.8238     1.5968     3.1512     3.5889     3.8917 
   H  43    2.1829     6.8721     1.5968     2.1944     1.6279     3.1671 
   H  44    1.4156     7.2782     1.0813     1.4332     1.1266     2.4267 
   H  45    0.6200     9.0335     1.4158     1.4157     2.2901     1.8396 
   H  46    2.8113     5.6758     2.9561     2.0295     1.0812     2.5068 
   H  47    3.2657     5.4937     3.5889     2.3452     1.5968     2.5069 
   H  48    3.2657     7.2935     4.0762     2.3452     2.5069     1.5968 
   H  49    2.8114     7.9834     3.7221     2.0296     2.5069     1.0813 
   H  50    2.8113     9.8760     2.0295     3.7220     4.0024     4.5429 
   H  51    3.2657     9.5807     2.3451     4.0761     4.1713     4.9779 
   H  52    3.2657     7.4705     2.3451     3.5889     3.1512     4.5875 
   H  53    2.8113     6.9465     2.0295     2.9561     2.4059     3.9399 
   H  54    3.4978     8.9979     2.5069     4.1713     4.0762     5.1332 
   H  55    3.4978     8.2258     2.5069     4.0024     3.7221     4.9969 
   H  56    3.4977     5.8190     4.0024     2.5069     2.0295     2.3452 
   H  57    3.4977     6.5092     4.1712     2.5068     2.3451     2.0295 
   H  58    9.4315     1.4156     9.4392     8.6059     7.7016     8.7703 
   H  59    9.8238     2.1829     9.9011     8.9574     8.0925     9.0394 
   H  60    8.1351     1.5967     8.2252     7.2703     6.4039     7.3745 
   H  61    7.7463     1.0812     7.7524     6.9329     6.0181     7.1393 
   H  62   10.3435     3.1022    10.4945     9.4392     8.6226     9.4315 
   H  63   10.8307     3.8917    11.0376     9.9011     9.1261     9.8238 
   H  64   10.3815     4.8281    10.7354     9.4049     8.7524     9.1639 
   H  65    9.8019     4.0506    10.1080     8.8395     8.1417     8.6626 
   H  66    9.0335     0.6200     8.9047     8.2993     7.3376     8.6132 
   H  67    6.9703     2.4059     6.6378     6.4237     5.4237     6.9849 
   H  68    6.9234     3.1513     6.4829     6.4801     5.4904     7.1342 
   H  69    6.9063     4.4726     6.2950     6.6491     5.7143     7.4351 
   H  70    9.2087     3.2069     8.7596     8.7438     7.7483     9.3554 
   H  71    8.0632     5.7415     7.3283     7.9466     7.0690     8.8010 
   H  72   10.1053     4.8212     9.5293     9.7669     8.7951    10.4738 
   H  73   11.7291     6.5338    12.1674    10.7354    10.1687    10.3815 
   H  74   11.0957     5.7469    11.4982    10.1081     9.5040     9.8020 
   H  75    9.6034     5.8809     8.9047     9.4201     8.5042    10.2307 
   H  76   13.7103     8.3333    14.1740    12.7133    12.1741    12.3165 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    4.0000     2.6458     0.0000 
   C  16    4.3589     3.6056     1.7320     0.0000 
   C  17    2.0000     1.0000     3.4641     4.5826     0.0000 
   C  18    1.0000     2.0000     4.5826     5.1962     1.7320     0.0000 
   C  19    4.5826     3.4641     1.0000     1.0000     4.3589     5.2915 
   C  20    1.7320     1.7320     4.3589     5.2915     1.0000     1.0000 
   C  21   10.2107     8.5063     6.6206     7.7019     8.7559    10.4196 
   C  22    9.2818     7.5664     5.8074     7.0151     7.7820     9.4585 
   C  23   11.3875     9.7351     7.5663     8.3507    10.1036    11.7041 
   C  24   11.7041    10.1036     7.7819     8.3693    10.5543    12.0952 
   C  25    8.0005     6.4114     6.2914     8.0043     6.0346     7.7019 
   C  26    7.7019     6.0346     5.5581     7.2373     5.8074     7.5252 
   C  27    8.3507     6.6206     5.4137     6.9134     6.6440     8.3693 
   C  28    7.4096     5.9160     6.2029     7.9349     5.4138     7.0151 
   C  29    8.9891     7.4096     7.2373     8.9367     7.0151     8.6669 
   C  30    7.9115     6.5337     7.0828     8.8120     5.9160     7.4096 
   C  31    9.4072     7.9115     8.0043     9.7239     7.4096     8.9891 
   C  32   13.0921    11.5543     9.1091     9.4585    12.0752    13.5541 
   C  33    8.9100     7.5157     7.9349     9.6669     6.9135     8.4082 
   C  34   14.0893    12.5542    10.1036    10.4196    13.0735    14.5540 
   H  35    0.8743     1.6199     3.3533     3.5192     2.2900     1.8397 
   H  36    2.2145     1.3800     1.8397     2.2901     2.3800     2.9435 
   H  37    2.4266     1.1266     1.5968     2.5069     2.0783     2.9897 
   H  38    3.1671     1.6278     1.0813     2.5069     2.3874     3.6167 
   H  39    3.8917     3.5889     2.5068     1.0813     4.5875     4.8281 
   H  40    3.1021     2.9561     2.5069     1.5969     3.9399     4.0506 
   H  41    0.6200     2.0295     3.9400     4.0507     2.5068     1.5967 
   H  42    0.6200     2.3451     4.5875     4.8282     2.5068     1.0812 
   H  43    2.3451     0.6200     2.3875     3.6167     1.0812     2.5068 
   H  44    2.0295     0.6200     2.0783     2.9898     1.5967     2.5068 
   H  45    1.8397     2.2900     3.1408     2.8292     3.1407     2.8292 
   H  46    3.9399     2.4059     0.6200     2.3451     3.1022     4.3997 
   H  47    4.5875     3.1513     0.6200     2.0295     3.8918     5.1245 
   H  48    4.9780     4.1713     2.0296     0.6200     5.1332     5.8078 
   H  49    4.5430     4.0024     2.3452     0.6201     4.9969     5.4395 
   H  50    1.0812     2.5068     4.9969     5.4395     2.3451     0.6200 
   H  51    1.5967     2.5068     5.1332     5.8078     2.0295     0.6200 
   H  52    2.5068     1.5967     3.8917     5.1245     0.6200     2.0295 
   H  53    2.5068     1.0812     3.1021     4.3997     0.6200     2.3451 
   H  54    2.0296     2.3451     4.9780     5.8750     1.5967     1.0813 
   H  55    2.3451     2.0296     4.5430     5.6351     1.0813     1.5967 
   H  56    4.9969     3.7220     1.0812     1.5968     4.5429     5.6350 
   H  57    5.1331     4.0761     1.5967     1.0812     4.9779     5.8749 
   H  58   10.3435     8.6227     6.8865     8.0638     8.8032    10.4945 
   H  59   10.8307     9.1261     7.2261     8.2727     9.3708    11.0376 
   H  60    9.1638     7.4705     5.5397     6.6377     7.7642     9.4049 
   H  61    8.6626     6.9465     5.2226     6.4829     7.1658     8.8395 
   H  62   11.4466     9.7667     7.7110     8.6058    10.0763    11.7119 
   H  63   12.0042    10.3481     8.1862     8.9573    10.7056    12.3137 
   H  64   11.7291    10.1687     7.7642     8.2252    10.6714    12.1674 
   H  65   11.0956     9.5040     7.1657     7.7523     9.9709    11.4981 
   H  66    9.7478     8.0161     6.6418     8.0287     8.0590     9.7832 
   H  67    7.3745     5.6758     5.0095     6.6683     5.5398     7.2703 
   H  68    7.1392     5.4937     5.2157     6.9250     5.2226     6.9328 
   H  69    6.7907     5.2981     5.6715     7.4022     4.7959     6.4065 
   H  70    9.3849     7.7662     7.3952     9.0651     7.4326     9.1108 
   H  71    7.6532     6.3662     7.1487     8.8651     5.6761     7.0895 
   H  72   10.0267     8.5306     8.5806    10.2944     8.0288     9.6033 
   H  73   13.1669    11.6705     9.1695     9.4049    12.2342    13.6691 
   H  74   12.4960    10.9710     8.5079     8.8395    11.5090    12.9709 
   H  75    9.2618     7.9296     8.4755    10.2069     7.2765     8.7092 
   H  76   15.1740    13.6926    11.1742    11.3291    14.2624    15.6901 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.1962     0.0000 
   C  21    6.7470     9.7351     0.0000 
   C  22    6.0346     8.7559     1.0000     0.0000 
   C  23    7.4792    11.0990     1.7320     2.6457     0.0000 
   C  24    7.5663    11.5542     2.6457     3.4641     1.0000     0.0000 
   C  25    7.0903     6.7470     5.1962     4.3589     6.9282     7.8102 
   C  26    6.2914     6.6206     4.3589     3.4641     6.0828     6.9282 
   C  27    5.9160     7.5663     2.6458     1.7321     4.3589     5.1962 
   C  28    7.0828     6.0346     6.0828     5.1962     7.8102     8.6602 
   C  29    8.0043     7.7019     5.2915     4.5826     7.0000     7.9373 
   C  30    7.9910     6.4114     6.9282     6.0828     8.6602     9.5394 
   C  31    8.8181     8.0005     6.2450     5.5678     7.9373     8.8882 
   C  32    8.7559    13.0735     4.3589     5.1962     2.6458     1.7321 
   C  33    8.8120     7.4096     7.0000     6.2450     8.7178     9.6437 
   C  34    9.7351    14.0721     5.1962     6.0828     3.4641     2.6458 
   H  35    3.8242     2.3716     9.7832     8.8873    10.8686    11.1273 
   H  36    2.3716     3.0074     8.3482     7.4811     9.3792     9.6187 
   H  37    2.3452     2.8555     7.9014     7.0114     8.9979     9.2856 
   H  38    2.0296     3.3038     7.1071     6.2145     8.2257     8.5394 
   H  39    2.0295     5.1245     8.7702     8.0638     9.4314     9.4391 
   H  40    2.3452     4.3997     9.0394     8.2728     9.8238     9.9011 
   H  41    4.3998     2.3451    10.3435     9.4392    11.4466    11.7119 
   H  42    5.1245     2.0295    10.8307     9.9011    12.0042    12.3137 
   H  43    3.3039     2.0295     7.9315     6.9822     9.1973     9.5977 
   H  44    2.8556     2.3451     8.2020     7.2881     9.3581     9.6808 
   H  45    3.3533     3.3533     9.7478     8.9047    10.6975    10.8686 
   H  46    1.5967     4.0507     6.4040     5.5398     7.4705     7.7642 
   H  47    1.0812     4.8282     6.0181     5.2226     6.9464     7.1657 
   H  48    1.0813     5.8750     7.4496     6.8231     7.9873     7.9471 
   H  49    1.5968     5.6351     8.2108     7.5561     8.7806     8.7441 
   H  50    5.6350     1.5968    10.9857    10.0314    12.2408    12.6068 
   H  51    5.8749     1.0813    10.7852     9.8115    12.1183    12.5430 
   H  52    4.8281     1.0813     8.7524     7.7642    10.1687    10.6713 
   H  53    4.0506     1.5968     8.1418     7.1658     9.5040     9.9709 
   H  54    5.8078     0.6200    10.2710     9.2856    11.6630    12.1361 
   H  55    5.4396     0.6200     9.5296     8.5395    10.9529    11.4554 
   H  56    0.6200     5.4395     6.1272     5.4209     6.8720     6.9821 
   H  57    0.6200     5.8077     6.6836     6.0427     7.2782     7.2881 
   H  58    7.0907     9.7667     0.6200     1.0813     2.1828     3.1512 
   H  59    7.3274    10.3481     0.6200     1.5968     1.4155     2.4059 
   H  60    5.6757     8.7524     1.0813     0.6200     2.4059     3.1022 
   H  61    5.4937     8.1418     1.5968     0.6200     3.1512     3.8917 
   H  62    7.7016    11.0645     1.4156     2.4059     0.6200     1.5967 
   H  63    8.0925    11.6996     2.1829     3.1512     0.6200     1.0812 
   H  64    7.4705    11.6705     3.1512     3.8917     1.5967     0.6200 
   H  65    6.9464    10.9709     2.4059     3.1021     1.0812     0.6200 
   H  66    7.0302     8.9819     1.8397     1.4158     3.5191     4.4726 
   H  67    5.7113     6.4040     4.0507     3.1022     5.7469     6.5469 
   H  68    6.0091     6.0181     4.8282     3.8918     6.5339     7.3422 
   H  69    6.5754     5.4302     6.1647     5.2330     7.8742     8.6824 
   H  70    8.1092     8.1603     4.8399     4.2029     6.5241     7.4796 
   H  71    8.0879     6.0897     7.4716     6.6018     9.2024    10.0650 
   H  72    9.3775     8.6132     6.4222     5.8193     8.0774     9.0479 
   H  73    8.7524    13.2286     4.8281     5.6148     3.1512     2.1829 
   H  74    8.1418    12.5059     4.0506     4.8210     2.4059     1.4155 
   H  75    9.3683     7.7094     7.5792     6.8428     9.2900    10.2247 
   H  76   10.7207    15.2566     6.6018     7.4716     4.8708     4.0130 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    2.6457     1.7320     0.0000 
   C  28    1.0000     1.7320     3.4641     0.0000 
   C  29    1.0000     1.7320     3.0000     1.7320     0.0000 
   C  30    1.7320     2.6457     4.3589     1.0000     2.0000     0.0000 
   C  31    1.7320     2.6457     4.0000     2.0000     1.0000     1.7320 
   C  32    9.5394     8.6603     6.9283    10.3923     9.6437    11.2694 
   C  33    2.0000     3.0000     4.5826     1.7320     1.7320     1.0000 
   C  34   10.3923     9.5394     7.8103    11.2694    10.4403    12.1244 
   H  35    8.0287     7.6256     8.0973     7.5322     9.0275     8.1267 
   H  36    7.1318     6.5888     6.8329     6.7924     8.1264     7.5224 
   H  37    6.5449     6.0079     6.2950     6.2100     7.5397     6.9501 
   H  38    5.9208     5.3213     5.5197     5.6714     6.9056     6.4734 
   H  39    8.7640     8.0593     7.8732     8.5974     9.7238     9.4218 
   H  40    8.5626     7.9274     7.9146     8.3094     9.5428     9.0841 
   H  41    8.4190     8.0638     8.6058     7.8733     9.4141     8.4169 
   H  42    8.5388     8.2727     8.9573     7.9146     9.5214     8.3735 
   H  43    5.8190     5.4209     6.0057     5.3577     6.8185     6.0149 
   H  44    6.5091     6.0426     6.4664     6.1001     7.5086     6.7873 
   H  45    8.5305     8.0287     8.2992     8.1267     9.5292     8.7951 
   H  46    5.7113     5.0095     4.9891     5.5944     6.6683     6.4670 
   H  47    6.0091     5.2157     4.9233     6.0140     6.9250     6.9335 
   H  48    8.1604     7.3452     6.8741     8.1640     9.0649     9.0714 
   H  49    8.6238     7.8569     7.5108     8.5469     9.5568     9.4175 
   H  50    8.3206     8.1441     8.9709     7.6273     9.2840     8.0051 
   H  51    7.7926     7.6942     8.6447     7.0476     8.7353     7.3616 
   H  52    5.6757     5.5397     6.5181     4.9891     6.6377     5.4237 
   H  53    5.4937     5.2226     6.0259     4.9234     6.4829     5.4905 
   H  54    7.0639     7.0113     8.0430     6.2950     7.9944     6.5854 
   H  55    6.2737     6.2145     7.2643     5.5198     7.2104     5.8488 
   H  56    6.6706     5.8328     5.3576     6.7335     7.5583     7.6691 
   H  57    7.4676     6.6265     6.1001     7.5239     8.3533     8.4536 
   H  58    4.8211     4.0507     2.4060     5.7470     4.8263     6.5470 
   H  59    5.6149     4.8282     3.1513     6.5339     5.6193     7.3422 
   H  60    4.8281     3.8917     2.1829     5.6148     5.1245     6.5338 
   H  61    4.0506     3.1021     1.4155     4.8210     4.3997     5.7469 
   H  62    6.5470     5.7470     4.0507     7.4597     6.5508     8.2754 
   H  63    7.3422     6.5339     4.8282     8.2506     7.3456     9.0713 
   H  64    8.2506     7.3421     5.6148     9.0712     8.4274     9.9726 
   H  65    7.4596     6.5469     4.8210     8.2753     7.6548     9.1796 
   H  66    3.5192     2.8292     1.4158     4.4726     3.4849     5.2330 
   H  67    1.5967     0.6200     1.4155     2.1829     2.3451     3.1512 
   H  68    1.0812     0.6200     2.1829     1.4155     2.0295     2.4059 
   H  69    1.4157     1.8396     3.5191     0.6200     2.2900     1.4158 
   H  70    1.4158     1.8397     2.7431     2.2901     0.6201     2.6200 
   H  71    2.2900     3.1407     4.8707     1.4158     2.6199     0.6200 
   H  72    2.2901     3.1408     4.3433     2.6200     1.4158     2.2901 
   H  73    9.9726     9.0712     7.3421    10.8013    10.1194    11.6975 
   H  74    9.1797     8.2754     6.5469    10.0050     9.3390    10.9035 
   H  75    2.6200     3.6200     5.1927     2.2901     2.2901     1.4158 
   H  76   11.7968    10.9336     9.2024    12.6651    11.8552    13.5286 

              C  31      C  32      C  33      C  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32   10.5830     0.0000 
   C  33    1.0000    11.3578     0.0000 
   C  34   11.3578     1.0000    12.1655     0.0000 
   H  35    9.5292    12.4593     9.1148    13.4522     0.0000 
   H  36    8.7458    10.9452     8.4713    11.9383     1.5143     0.0000 
   H  37    8.1601    10.6657     7.8940    11.6631     1.8827     0.5870 
   H  38    7.5781     9.9536     7.3849    10.9529     2.6762     1.3135 
   H  39   10.4598    10.4945    10.3207    11.4466     3.0175     2.2128 
   H  40   10.2244    11.0377    10.0133    12.0043     2.2279     1.6309 
   H  41    9.8733    13.0463     9.4122    14.0392     0.5870     2.1013 
   H  42    9.9062    13.6903     9.3734    14.6866     1.3135     2.7751 
   H  43    7.3462    11.0815     6.9864    12.0812     2.2128     1.6081 
   H  44    8.0768    11.0915     7.7510    12.0904     1.6309     0.8251 
   H  45   10.1053    12.1056     9.7668    13.0870     1.0000     1.4673 
   H  46    7.4156     9.1696     7.3259    10.1687     3.4017     1.9445 
   H  47    7.7370     8.5079     7.7408     9.5040     3.9640     2.4531 
   H  48    9.8900     8.9699     9.8930     9.9197     4.1392     2.8867 
   H  49   10.3427     9.7541    10.2787    10.6988     3.6764     2.6368 
   H  50    9.5968    14.0387     9.0024    15.0379     1.9444     3.2636 
   H  51    8.9906    14.0307     8.3531    15.0305     2.4530     3.5435 
   H  52    6.9703    12.2342     6.4236    13.2286     2.8867     2.9702 
   H  53    6.9234    11.5090     6.4801    12.5059     2.6367     2.3529 
   H  54    8.2250    13.6682     7.5749    14.6660     2.7884     3.5854 
   H  55    7.4653    13.0145     6.8439    14.0096     2.9379     3.3874 
   H  56    8.4025     8.2118     8.4525     9.1973     4.2855     2.7884 
   H  57    9.1996     8.3916     9.2453     9.3582     4.3462     2.9379 
   H  58    5.7557     4.8281     6.5508     5.6148     9.9622     8.5613 
   H  59    6.5416     4.0506     7.3456     4.8210    10.4009     8.9625 
   H  60    6.1177     4.8211     6.7558     5.7470     8.7180     7.2744 
   H  61    5.3983     5.6149     5.9981     6.5339     8.2734     6.8752 
   H  62    7.4664     3.1512     8.2784     3.8917    10.9672     9.4970 
   H  63    8.2567     2.4059     9.0740     3.1021    11.4881     9.9991 
   H  64    9.3908     1.4156    10.1194     2.4059    11.1175     9.6038 
   H  65    8.6244     2.1830     9.3389     3.1513    10.5129     9.0033 
   H  66    4.4187     6.1648     5.2100     6.9559     9.4668     8.1603 
   H  67    3.2657     8.2754     3.5889     9.1797     7.2395     6.1321 
   H  68    2.8113     9.0713     2.9561     9.9726     7.0977     6.1217 
   H  69    2.6199    10.4108     2.2900    11.3139     6.9135     6.1928 
   H  70    1.4158     9.1698     2.2901     9.9421     9.3761     8.4021 
   H  71    2.2900    11.7968     1.4157    12.6651     7.9296     7.4351 
   H  72    0.6201    10.7175     1.4158    11.4562    10.1486     9.3554 
   H  73   11.0710     0.6200    11.8230     1.0813    12.5058    10.9949 
   H  74   10.2957     0.6200    11.0379     1.5968    11.8557    10.3420 
   H  75    1.4158    11.9334     0.6200    12.7289     9.5119     8.9368 
   H  76   12.7736     2.2900    13.5796     1.4158    14.4991    12.9918 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    2.6463     2.9532     0.0000 
   H  40    2.1562     2.6464     0.7971     0.0000 
   H  41    2.4518     3.2391     3.4641     2.6670     0.0000 
   H  42    3.0298     3.7809     4.2612     3.4641     0.7971     0.0000 
   H  43    1.1417     1.3079     3.7809     3.2390     2.6463     2.9532 
   H  44    0.5108     1.1417     3.0298     2.4518     2.1562     2.6463 
   H  45    2.0285     2.7806     2.1355     1.3413     1.3414     2.1356 
   H  46    1.5278     0.7847     3.0556     2.9499     3.9768     4.5499 
   H  47    2.1653     1.5279     2.9499     3.0557     4.5500     5.1827 
   H  48    3.0558     2.9500     1.5278     2.1653     4.6695     5.4480 
   H  49    2.9500     3.0558     0.7847     1.5279     4.1622     4.9563 
   H  50    3.4019     4.0851     4.9562     4.1621     1.5278     0.7846 
   H  51    3.5518     4.1347     5.4479     4.6694     2.1652     1.5278 
   H  52    2.6201     2.8120     5.1826     4.5499     3.0557     2.9499 
   H  53    1.9226     2.0258     4.5499     3.9767     2.9499     3.0556 
   H  54    3.4641     3.9238     5.6564     4.9110     2.6464     2.1562 
   H  55    3.1423     3.4641     5.5635     4.8694     2.9532     2.6463 
   H  56    2.6464     2.1562     2.6463     2.9533     4.8694     5.5635 
   H  57    2.9532     2.6463     2.1561     2.6463     4.9110     5.6563 
   H  58    8.0884     7.2914     9.1201     9.3453    10.5113    10.9621 
   H  59    8.5188     7.7250     9.3452     9.6314    10.9621    11.4507 
   H  60    6.8353     6.0432     7.7019     7.9604     9.2818     9.7838 
   H  61    6.3996     5.6025     7.5194     7.7019     8.8234     9.2818 
   H  62    9.0870     8.3027     9.6866    10.0375    11.5388    12.0658 
   H  63    9.6168     8.8435    10.0374    10.4375    12.0658    12.6212 
   H  64    9.3031     8.5781     9.2818     9.7839    11.7041    12.3320 
   H  65    8.6751     7.9328     8.8233     9.2818    11.0979    11.7041 
   H  66    7.6388     6.8524     9.0359     9.1477     9.9860    10.3573 
   H  67    5.5586     4.8432     7.5157     7.4171     7.7019     7.9604 
   H  68    5.5364     4.8833     7.6961     7.5157     7.5194     7.7019 
   H  69    5.6126     5.0949     8.0335     7.7245     7.2533     7.2981 
   H  70    7.8180     7.1488     9.8980     9.7641     9.7859     9.9324 
   H  71    6.8760     6.4604     9.4129     9.0276     8.1827     8.0852 
   H  72    8.7692     8.1783    11.0470    10.8244    10.4933    10.5243 
   H  73   10.7452    10.0556    10.4196    10.9955    13.0921    13.7571 
   H  74   10.0702     9.3649     9.8746    10.4197    12.4427    13.0921 
   H  75    8.3653     7.8867    10.8329    10.4998     9.7829     9.7015 
   H  76   12.7562    12.0748    12.3185    12.9252    15.0844    15.7599 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    2.7806     2.0285     0.0000 
   H  46    2.0259     1.9227     3.3699     0.0000 
   H  47    2.8121     2.6202     3.7574     0.7971     0.0000 
   H  48    4.1347     3.5519     3.4355     2.6463     2.1562     0.0000 
   H  49    4.0852     3.4020     2.8611     2.9532     2.6464     0.7971 
   H  50    3.0556     2.9499     2.8610     4.8693     5.5635     6.0583 
   H  51    2.9499     3.0557     3.4355     4.9110     5.6564     6.4174 
   H  52    1.5278     2.1652     3.7574     3.4641     4.2612     5.6564 
   H  53    0.7846     1.5278     3.3700     2.6670     3.4641     4.9110 
   H  54    2.6463     2.9532     3.7875     4.6694     5.4480     6.4652 
   H  55    2.1562     2.6464     3.8989     4.1622     4.9564     6.1970 
   H  56    3.4641     3.1423     3.8988     1.5278     0.7846     1.5279 
   H  57    3.9238     3.4641     3.7874     2.1652     1.5278     0.7847 
   H  58    8.0324     8.3581     9.9860     6.6207     6.2988     7.8477 
   H  59    8.5508     8.8215    10.3573     7.0187     6.6206     8.0016 
   H  60    6.9061     7.1474     8.6688     5.3311     4.9368     6.4045 
   H  61    6.3622     6.6712     8.3051     4.9369     4.6470     6.3213 
   H  62    9.2098     9.4222    10.8515     7.5664     7.0943     8.2769 
   H  63    9.8070     9.9750    11.3168     8.0895     7.5663     8.5853 
   H  64    9.6861     9.7186    10.8048     7.7960     7.1558     7.7706 
   H  65    9.0045     9.0745    10.2492     7.1558     6.5502     7.3349 
   H  66    7.4042     7.8373     9.6203     6.2708     6.1066     7.9132 
   H  67    5.0566     5.6323     7.5865     4.4795     4.6411     6.7568 
   H  68    4.8861     5.5374     7.5433     4.6411     4.9279     7.0794 
   H  69    4.7432     5.4908     7.5157     5.0574     5.5179     7.6560 
   H  70    7.1634     7.8232     9.8286     6.8491     7.0388     9.1521 
   H  71    5.8827     6.6704     8.6492     6.5290     7.0522     9.1625 
   H  72    7.9639     8.6918    10.7203     7.9976     8.2964    10.4450 
   H  73   11.2197    11.1863    12.1054     9.2712     8.5803     8.8918 
   H  74   10.5063    10.5009    11.4927     8.5804     7.9095     8.3500 
   H  75    7.4208     8.1971    10.1993     7.8625     8.3021    10.4495 
   H  76   13.2462    13.2024    14.0682    11.2908    10.5909    10.7939 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    5.6203     0.0000 
   H  51    6.0583     0.7971     0.0000 
   H  52    5.5635     2.6463     2.1562     0.0000 
   H  53    4.8694     2.9532     2.6463     0.7971     0.0000 
   H  54    6.1970     1.5279     0.7848     1.5278     2.1652     0.0000 
   H  55    6.0230     2.1652     1.5278     0.7848     1.5279     0.7970 
   H  56    2.1653     6.0229     6.1969     4.9562     4.1621     6.0583 
   H  57    1.5278     6.1968     6.4651     5.4479     4.6694     6.4173 
   H  58    8.5934    11.0741    10.8304     8.7559     8.1845    10.2823 
   H  59    8.7704    11.6047    11.4003     9.3604     8.7559    10.8809 
   H  60    7.1568     9.9616     9.7899     7.7959     7.1558     9.3030 
   H  61    7.0375     9.4117     9.1953     7.1558     6.5503     8.6751 
   H  62    9.0635    12.2640    12.1016    10.1036     9.4679    11.6136 
   H  63    9.3799    12.8530    12.7231    10.7608    10.1036    12.2599 
   H  64    8.5642    12.6609    12.6360    10.8227    10.1014    12.2626 
   H  65    8.1319    12.0050    11.9522    10.1014     9.3923    11.5568 
   H  66    8.6032    10.3834    10.0605     7.9320     7.4406     9.4559 
   H  67    7.2867     7.8849     7.4846     5.3311     4.9369     6.8353 
   H  68    7.5447     7.5524     7.0888     4.9368     4.6470     6.3995 
   H  69    8.0098     7.0203     6.4524     4.3785     4.3035     5.7065 
   H  70    9.6839     9.7301     9.2080     7.0869     6.8802     8.4796 
   H  71    9.4601     7.6715     6.9974     5.1480     5.2997     6.2147 
   H  72   10.9139    10.2098     9.5978     7.5865     7.5434     8.8296 
   H  73    9.6648    14.1361    14.1626    12.4221    11.6814    13.8305 
   H  74    9.1340    13.4496    13.4539    11.6814    10.9486    13.1039 
   H  75   10.8154     9.2913     8.6142     6.7596     6.8759     7.8308 
   H  76   11.5510    16.1516    16.1874    14.4498    13.7099    15.8588 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    5.6203     0.0000 
   H  57    6.0583     0.7971     0.0000 
   H  58    9.5240     6.4742     7.0722     0.0000 
   H  59   10.1361     6.7074     7.2426     0.7971     0.0000 
   H  60    8.5781     5.0565     5.6323     1.4516     1.6889     0.0000 
   H  61    7.9329     4.8861     5.5375     1.6889     2.2064     0.7971 
   H  62   10.8847     7.0863     7.5456     1.7320     0.9350     2.3122 
   H  63   11.5444     7.4868     7.8827     2.5291     1.7320     2.9753 
   H  64   11.6038     6.9061     7.1475     3.6917     2.9752     3.4641 
   H  65   10.8845     6.3621     6.6712     2.9752     2.3120     2.6670 
   H  66    8.6752     6.4387     7.1289     1.3414     2.1356     2.0354 
   H  67    6.0433     5.2386     6.0298     3.8190     4.5664     3.4641 
   H  68    5.6025     5.5920     6.3892     4.5665     5.3283     4.2612 
   H  69    4.9256     6.2556     7.0389     5.8840     6.6547     5.5965 
   H  70    7.6895     7.6308     8.4190     4.3418     5.1263     4.7740 
   H  71    5.5064     7.8078     8.5797     7.1101     7.9028     7.0291 
   H  72    8.0739     8.9475     9.7440     5.8977     6.6669     6.3937 
   H  73   13.1977     8.2314     8.3528     5.3282     4.5664     5.1962 
   H  74   12.4597     7.6013     7.7735     4.5664     3.8189     4.3991 
   H  75    7.1262     9.0235     9.8138     7.1158     7.9079     7.3612 
   H  76   15.2258    10.2165    10.2947     7.0291     6.2361     7.1101 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    2.9753     0.0000 
   H  63    3.6918     0.7971     0.0000 
   H  64    4.2612     2.2063     1.6888     0.0000 
   H  65    3.4641     1.6888     1.4515     0.7971     0.0000 
   H  66    1.6620     3.0690     3.8654     4.9904     4.2428     0.0000 
   H  67    2.6670     5.4611     6.2332     6.9282     6.1311     2.7169 
   H  68    3.4641     6.2332     7.0109     7.7253     6.9282     3.3947 
   H  69    4.7998     7.5657     8.3466     9.0599     8.2629     4.6666 
   H  70    4.0920     6.0507     6.8410     7.9895     7.2293     3.0074 
   H  71    6.2361     8.8336     9.6278    10.4828     9.6875     5.8080 
   H  72    5.7092     7.5765     8.3563     9.5729     8.8224     4.5826 
   H  73    5.9932     3.6917     2.9752     1.7320     2.5292     6.6547 
   H  74    5.1962     2.9752     2.3120     0.9350     1.7321     5.8839 
   H  75    6.6082     8.8382     9.6320    10.7084     9.9311     5.7745 
   H  76    7.9028     5.3074     4.5177     3.6870     4.4691     8.3704 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.7971     0.0000 
   H  69    2.1355     1.3413     0.0000 
   H  70    2.3980     2.2860     2.8059     0.0000 
   H  71    3.5955     2.8161     1.6200     3.2400     0.0000 
   H  72    3.7574     3.3700     3.2400     1.6200     2.8059     0.0000 
   H  73    8.6602     9.4574    10.7918     9.6619    12.2119    11.2259 
   H  74    7.8632     8.6603     9.9948     8.8895    11.4161    10.4620 
   H  75    4.2079     3.5650     2.8059     2.8059     1.6199     1.6200 
   H  76   10.5599    11.3550    12.6954    11.3578    14.0647    12.8703 

              H  73      H  74      H  75      H  76
              --------------------------------------------
   H  73    0.0000 
   H  74    0.7971     0.0000 
   H  75   12.4060    11.6235     0.0000 
   H  76    2.0285     2.7806    14.1440     0.0000 



ATOMIC CHARGES
   O   1   -0.3759621540
   O   2   -0.4456345435
   O   3   -0.3663653135
   O   4   -0.2264751647
   O   5   -0.4790187632
   O   6   -0.2484085259
   N   7   -0.3105207037
   N   8   -0.2789264343
   C   9    0.0078723053
   C  10    0.0078723053
   C  11   -0.0375364049
   C  12   -0.0375364049
   C  13   -0.0375364049
   C  14   -0.0375364049
   C  15   -0.0516481752
   C  16   -0.0516481752
   C  17   -0.0516481752
   C  18   -0.0516481752
   C  19   -0.0529595791
   C  20   -0.0529595791
   C  21    0.0633564535
   C  22    0.0381474044
   C  23    0.0710856622
   C  24    0.0717101844
   C  25   -0.0102519686
   C  26    0.1191101897
   C  27    0.4006510662
   C  28   -0.0553572466
   C  29   -0.0553572466
   C  30   -0.0613951753
   C  31   -0.0613951753
   C  32    0.1443522283
   C  33   -0.0617390150
   C  34    0.3307520310
   H  35    0.0460320400
   H  36    0.0460320400
   H  37    0.0280228701
   H  38    0.0280228701
   H  39    0.0280228701
   H  40    0.0280228701
   H  41    0.0280228701
   H  42    0.0280228701
   H  43    0.0280228701
   H  44    0.0280228701
   H  45    0.1224539275
   H  46    0.0265767322
   H  47    0.0265767322
   H  48    0.0265767322
   H  49    0.0265767322
   H  50    0.0265767322
   H  51    0.0265767322
   H  52    0.0265767322
   H  53    0.0265767322
   H  54    0.0265296865
   H  55    0.0265296865
   H  56    0.0265296865
   H  57    0.0265296865
   H  58    0.0575281251
   H  59    0.0575281251
   H  60    0.0485543648
   H  61    0.0485543648
   H  62    0.0582599592
   H  63    0.0582599592
   H  64    0.0582765402
   H  65    0.0582765402
   H  66    0.1520782842
   H  67    0.0749159985
   H  68    0.0749159985
   H  69    0.0621359049
   H  70    0.0621359049
   H  71    0.0617677771
   H  72    0.0617677771
   H  73    0.0676402056
   H  74    0.0676402056
   H  75    0.0617583660
   H  76    0.2951271058


BOND ANGLES
  21    1   23   C3   O3   C3    120.001
  26    2   27   C3   O3   C2    120.001
  24    3   32   C3   O3   C3    119.998
  34    5   76   C2   O3   HO    120.002
   9    7   10   C3   N3   C3    120.001
   9    7   45   C3   N3   HC    120.002
  10    7   45   C3   N3   HC    119.998
  22    8   27   C3  Nam   C2    119.998
  22    8   66   C3  Nam   HC    120.002
  27    8   66   C2  Nam   HC    120.000
   7    9   13   N3   C3   C3    120.001
   7    9   14   N3   C3   C3    120.001
   7    9   35   N3   C3   HC     59.998
  13    9   14   C3   C3   C3    119.999
  13    9   35   C3   C3   HC     60.002
  14    9   35   C3   C3   HC    179.974
   7   10   11   N3   C3   C3    120.001
   7   10   12   N3   C3   C3    120.001
   7   10   36   N3   C3   HC     59.999
  11   10   12   C3   C3   C3    119.998
  11   10   36   C3   C3   HC     60.002
  12   10   36   C3   C3   HC    179.974
  10   11   15   C3   C3   C3    120.001
  10   11   37   C3   C3   HC     79.996
  10   11   38   C3   C3   HC    159.993
  15   11   37   C3   C3   HC    160.003
  15   11   38   C3   C3   HC     80.006
  37   11   38   HC   C3   HC     79.997
  10   12   16   C3   C3   C3    119.998
  10   12   39   C3   C3   HC    160.004
  10   12   40   C3   C3   HC     79.997
  16   12   39   C3   C3   HC     79.998
  16   12   40   C3   C3   HC    160.005
  39   12   40   HC   C3   HC     80.007
   9   13   18   C3   C3   C3    120.001
   9   13   41   C3   C3   HC     80.004
   9   13   42   C3   C3   HC    160.002
  18   13   41   C3   C3   HC    159.996
  18   13   42   C3   C3   HC     79.997
  41   13   42   HC   C3   HC     79.999
   9   14   17   C3   C3   C3    120.001
   9   14   43   C3   C3   HC    160.002
   9   14   44   C3   C3   HC     80.004
  17   14   43   C3   C3   HC     79.997
  17   14   44   C3   C3   HC    159.996
  43   14   44   HC   C3   HC     79.999
  11   15   19   C3   C3   C3    120.001
  11   15   46   C3   C3   HC     79.995
  11   15   47   C3   C3   HC    160.002
  19   15   46   C3   C3   HC    160.004
  19   15   47   C3   C3   HC     79.997
  46   15   47   HC   C3   HC     80.007
  12   16   19   C3   C3   C3    120.001
  12   16   48   C3   C3   HC    159.993
  12   16   49   C3   C3   HC     79.996
  19   16   48   C3   C3   HC     80.006
  19   16   49   C3   C3   HC    160.003
  48   16   49   HC   C3   HC     79.997
  14   17   20   C3   C3   C3    120.001
  14   17   52   C3   C3   HC    159.996
  14   17   53   C3   C3   HC     79.997
  20   17   52   C3   C3   HC     80.004
  20   17   53   C3   C3   HC    160.002
  52   17   53   HC   C3   HC     79.999
  13   18   20   C3   C3   C3    120.001
  13   18   50   C3   C3   HC     79.997
  13   18   51   C3   C3   HC    159.996
  20   18   50   C3   C3   HC    160.002
  20   18   51   C3   C3   HC     80.004
  50   18   51   HC   C3   HC     79.999
  15   19   16   C3   C3   C3    120.001
  15   19   56   C3   C3   HC     79.997
  15   19   57   C3   C3   HC    160.004
  16   19   56   C3   C3   HC    160.002
  16   19   57   C3   C3   HC     79.995
  56   19   57   HC   C3   HC     80.007
  17   20   18   C3   C3   C3    119.999
  17   20   54   C3   C3   HC    159.996
  17   20   55   C3   C3   HC     80.006
  18   20   54   C3   C3   HC     80.006
  18   20   55   C3   C3   HC    159.996
  54   20   55   HC   C3   HC     79.990
   1   21   22   O3   C3   C3    120.001
   1   21   58   O3   C3   HC    159.996
   1   21   59   O3   C3   HC     79.997
  22   21   58   C3   C3   HC     80.004
  22   21   59   C3   C3   HC    160.002
  58   21   59   HC   C3   HC     79.999
   8   22   21  Nam   C3   C3    120.001
   8   22   60  Nam   C3   HC    159.996
   8   22   61  Nam   C3   HC     79.997
  21   22   60   C3   C3   HC     80.004
  21   22   61   C3   C3   HC    160.002
  60   22   61   HC   C3   HC     79.999
   1   23   24   O3   C3   C3    120.001
   1   23   62   O3   C3   HC     80.004
   1   23   63   O3   C3   HC    160.002
  24   23   62   C3   C3   HC    159.996
  24   23   63   C3   C3   HC     79.997
  62   23   63   HC   C3   HC     79.999
   3   24   23   O3   C3   C3    119.998
   3   24   64   O3   C3   HC     79.998
   3   24   65   O3   C3   HC    160.005
  23   24   64   C3   C3   HC    160.004
  23   24   65   C3   C3   HC     79.997
  64   24   65   HC   C3   HC     80.007
  26   25   28   C3  Car  Car    120.001
  26   25   29   C3  Car  Car    120.001
  28   25   29  Car  Car  Car    119.999
   2   26   25   O3   C3  Car    120.001
   2   26   67   O3   C3   HC     79.995
   2   26   68   O3   C3   HC    160.002
  25   26   67  Car   C3   HC    160.004
  25   26   68  Car   C3   HC     79.997
  67   26   68   HC   C3   HC     80.007
   2   27    4   O3   C2   O2    120.001
   2   27    8   O3   C2  Nam    119.998
   4   27    8   O2   C2  Nam    120.001
  25   28   30  Car  Car  Car    120.001
  25   28   69  Car  Car   HC    119.998
  30   28   69  Car  Car   HC    120.002
  25   29   31  Car  Car  Car    120.001
  25   29   70  Car  Car   HC    120.002
  31   29   70  Car  Car   HC    119.997
  28   30   33  Car  Car  Car    120.001
  28   30   71  Car  Car   HC    120.002
  33   30   71  Car  Car   HC    119.998
  29   31   33  Car  Car  Car    120.001
  29   31   72  Car  Car   HC    119.997
  33   31   72  Car  Car   HC    120.002
   3   32   34   O3   C3   C2    120.001
   3   32   73   O3   C3   HC    159.996
   3   32   74   O3   C3   HC     79.997
  34   32   73   C2   C3   HC     80.004
  34   32   74   C2   C3   HC    160.002
  73   32   74   HC   C3   HC     79.999
  30   33   31  Car  Car  Car    119.999
  30   33   75  Car  Car   HC    120.001
  31   33   75  Car  Car   HC    120.001
   5   34    6   O3   C2   O2    120.001
   5   34   32   O3   C2   C3    120.001
   6   34   32   O2   C2   C3    119.999


TORSION ANGLES
  23    1   21   22    179.974
  23    1   21   58      0.026
  23    1   21   59      0.026
  21    1   23   24    179.974
  21    1   23   62      0.026
  21    1   23   63      0.026
  27    2   26   25    179.974
  27    2   26   67      0.026
  27    2   26   68      0.026
  26    2   27    4      0.026
  26    2   27    8    179.974
  32    3   24   23    179.974
  32    3   24   64      0.026
  32    3   24   65      0.026
  24    3   32   34    179.974
  24    3   32   73      0.026
  24    3   32   74      0.026
  76    5   34    6      0.026
  76    5   34   32    179.974
  10    7    9   13    179.974
  10    7    9   14      0.026
  10    7    9   35    179.974
  45    7    9   13      0.026
  45    7    9   14    179.974
  45    7    9   35      0.026
   9    7   10   11      0.026
   9    7   10   12    179.974
   9    7   10   36      0.026
  45    7   10   11    179.974
  45    7   10   12      0.026
  45    7   10   36    179.974
  27    8   22   21    179.974
  27    8   22   60      0.026
  27    8   22   61      0.026
  66    8   22   21      0.026
  66    8   22   60    179.974
  66    8   22   61    179.974
  22    8   27    2    179.974
  22    8   27    4      0.026
  66    8   27    2      0.026
  66    8   27    4    179.974
   7    9   13   18    179.974
   7    9   13   41      0.026
   7    9   13   42      0.026
  14    9   13   18      0.026
  14    9   13   41    179.974
  14    9   13   42    179.974
  35    9   13   18    179.974
  35    9   13   41      0.026
  35    9   13   42      0.026
   7    9   14   17    179.974
   7    9   14   43      0.026
   7    9   14   44      0.026
  13    9   14   17      0.026
  13    9   14   43    179.974
  13    9   14   44    179.974
  35    9   14   17    179.974
  35    9   14   43      0.026
  35    9   14   44      0.026
   7   10   11   15    179.974
   7   10   11   37      0.026
   7   10   11   38      0.026
  12   10   11   15      0.026
  12   10   11   37    179.974
  12   10   11   38    179.974
  36   10   11   15    179.974
  36   10   11   37      0.026
  36   10   11   38      0.026
   7   10   12   16    179.974
   7   10   12   39      0.026
   7   10   12   40      0.026
  11   10   12   16      0.026
  11   10   12   39    179.974
  11   10   12   40    179.974
  36   10   12   16    180.000
  36   10   12   39    180.000
  36   10   12   40    180.000
  10   11   15   19      0.026
  10   11   15   46    179.974
  10   11   15   47    179.974
  37   11   15   19    179.974
  37   11   15   46      0.026
  37   11   15   47      0.026
  38   11   15   19    179.974
  38   11   15   46      0.026
  38   11   15   47      0.026
  10   12   16   19      0.026
  10   12   16   48    179.974
  10   12   16   49    179.974
  39   12   16   19    179.974
  39   12   16   48      0.026
  39   12   16   49      0.026
  40   12   16   19    179.974
  40   12   16   48      0.026
  40   12   16   49      0.026
   9   13   18   20      0.026
   9   13   18   50    179.974
   9   13   18   51    179.974
  41   13   18   20    179.974
  41   13   18   50      0.026
  41   13   18   51      0.026
  42   13   18   20    179.974
  42   13   18   50      0.026
  42   13   18   51      0.026
   9   14   17   20      0.026
   9   14   17   52    179.974
   9   14   17   53    179.974
  43   14   17   20    179.974
  43   14   17   52      0.026
  43   14   17   53      0.026
  44   14   17   20    179.974
  44   14   17   52      0.026
  44   14   17   53      0.026
  11   15   19   16      0.026
  11   15   19   56    179.974
  11   15   19   57    179.974
  46   15   19   16    179.974
  46   15   19   56      0.026
  46   15   19   57      0.026
  47   15   19   16    179.974
  47   15   19   56      0.026
  47   15   19   57      0.026
  12   16   19   15      0.026
  12   16   19   56    179.974
  12   16   19   57    179.974
  48   16   19   15    179.974
  48   16   19   56      0.026
  48   16   19   57      0.026
  49   16   19   15    179.974
  49   16   19   56      0.026
  49   16   19   57      0.026
  14   17   20   18      0.026
  14   17   20   54    179.974
  14   17   20   55    179.974
  52   17   20   18    179.974
  52   17   20   54      0.026
  52   17   20   55      0.026
  53   17   20   18    179.974
  53   17   20   54      0.026
  53   17   20   55      0.026
  13   18   20   17      0.026
  13   18   20   54    179.974
  13   18   20   55    179.974
  50   18   20   17    179.974
  50   18   20   54      0.026
  50   18   20   55      0.026
  51   18   20   17    179.974
  51   18   20   54      0.026
  51   18   20   55      0.026
   1   21   22    8    179.974
   1   21   22   60      0.026
   1   21   22   61      0.026
  58   21   22    8      0.026
  58   21   22   60    179.974
  58   21   22   61    179.974
  59   21   22    8      0.026
  59   21   22   60    179.974
  59   21   22   61    179.974
   1   23   24    3    179.974
   1   23   24   64      0.026
   1   23   24   65      0.026
  62   23   24    3      0.026
  62   23   24   64    179.974
  62   23   24   65    179.974
  63   23   24    3      0.026
  63   23   24   64    179.974
  63   23   24   65    179.974
  28   25   26    2    179.974
  28   25   26   67      0.026
  28   25   26   68      0.026
  29   25   26    2      0.026
  29   25   26   67    179.974
  29   25   26   68    179.974
  26   25   28   30    179.974
  26   25   28   69      0.026
  29   25   28   30      0.026
  29   25   28   69    179.974
  26   25   29   31    179.974
  26   25   29   70      0.026
  28   25   29   31      0.026
  28   25   29   70    179.974
  25   28   30   33      0.026
  25   28   30   71    179.974
  69   28   30   33    179.974
  69   28   30   71      0.026
  25   29   31   33      0.026
  25   29   31   72    179.974
  70   29   31   33    179.974
  70   29   31   72      0.026
  28   30   33   31      0.026
  28   30   33   75    179.974
  71   30   33   31    179.974
  71   30   33   75      0.026
  29   31   33   30      0.026
  29   31   33   75    179.974
  72   31   33   30    179.974
  72   31   33   75      0.026
   3   32   34    5    179.974
   3   32   34    6      0.026
  73   32   34    5      0.026
  73   32   34    6    179.974
  74   32   34    5      0.026
  74   32   34    6    179.974