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trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium dibromide
trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium dibromide ID: AN-443
CAS:56-94-0
Supplier:AN PharmaTech Co Ltd

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SMILES:[Br-].[Br-].O(c1cc([N+](C)(C)C)ccc1)C(=O)N(CCCCCCCCCCN(C(=O)Oc1cc([N+](C)(C)C)ccc1)C)C	5965
FORMULA: C32H52Br2N4O4
MASS: 716.5877
EXACT MASS: 714.2355302
INTERATOMIC DISTANCES

             Br   1     Br   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Br   2    2.5000     0.0000 
   O   3   13.3397    15.6131     0.0000 
   O   4    8.0309    10.0003    13.0000     0.0000 
   O   5   13.5494    15.9291     1.7321    12.1656     0.0000 
   O   6    6.3922     8.4876    12.1655     1.7320    11.5326     0.0000 
   N   7   16.3469    18.4852     3.4641    16.4621     4.5826    15.6205 
   N   8    9.4459    10.7738    16.4621     3.4641    15.6205     4.5826 
   N   9   11.9295    14.2760     1.7320    11.2694     1.7321    10.4403 
   N  10    7.8188    10.0486    11.2694     1.7321    10.4403     1.7321 
   C  11    9.3296    11.8268     6.0827     6.9283     5.2915     6.2450 
   C  12    8.4501    10.9501     6.9282     6.0828     6.2450     5.2915 
   C  13    9.4362    11.9110     5.1961     7.8103     4.5826     7.0000 
   C  14    8.5091    10.9957     7.8102     5.1962     7.0000     4.5826 
   C  15   10.3768    12.8389     4.3589     8.6603     3.6056     7.9373 
   C  16    7.7310    10.1951     8.6602     4.3589     7.9373     3.6056 
   C  17   10.6150    13.0322     3.4641     9.5394     3.0000     8.7178 
   C  18    7.9855    10.3894     9.5394     3.4641     8.7178     3.0000 
   C  19    7.3575     9.6940    10.3923     2.6458     9.6437     2.0000 
   C  20   11.5893    13.9930     2.6457    10.3923     2.0000     9.6437 
   C  21   15.8184    18.0195     2.6458    15.5885     3.6055    14.7987 
   C  22    8.5571    10.0037    15.5884     2.6457    14.7987     3.6055 
   C  23   10.3549    11.5791    17.3493     4.3589    16.4621     5.5678 
   C  24    9.0545    10.1899    16.9584     4.0576    16.1963     4.8715 
   C  25    9.9229    11.4155    16.0128     3.0880    15.0891     4.5020 
   C  26   16.9181    18.9922     4.3589    17.3494     5.5678    16.4621 
   C  27   17.1905    19.3648     4.0576    16.9585     4.8715    16.1963 
   C  28   15.5219    17.6185     3.0880    16.0129     4.5020    15.0891 
   C  29    8.5942    10.2489    14.7309     1.7320    13.8925     3.0000 
   C  30   14.8184    17.0217     1.7321    14.7310     3.0000    13.8925 
   C  31   16.3358    18.5922     3.0000    15.6205     3.4641    14.9332 
   C  32    7.7194     9.0614    15.6205     2.9999    14.9332     3.4641 
   C  33   14.3383    16.6053     1.0001    13.8565     2.0000    13.0767 
   C  34    7.8013     9.5938    13.8564     1.0000    13.0767     2.0000 
   C  35   12.9208    15.2568     1.0000    12.1244     1.0001    11.3578 
   C  36    7.3821     9.4871    12.1244     1.0000    11.3579     1.0000 
   C  37   11.3436    13.6322     2.0000    11.3578     2.6458    10.3923 
   C  38    8.8186    11.0426    11.3578     2.0000    10.3923     2.6458 
   C  39   15.9015    18.2118     2.6458    14.7987     2.6457    14.1775 
   C  40    6.8256     8.3132    14.7986     2.6457    14.1775     2.6457 
   C  41   14.9071    17.2251     1.7321    13.8925     1.7320    13.2288 
   C  42    6.8720     8.6066    13.8924     1.7320    13.2288     1.7320 
   H  43    8.2587    10.7539     6.5469     6.5339     5.9981     5.6193 
   H  44    7.8402    10.3401     7.3422     5.7469     6.7559     4.8262 
   H  45    9.5286    12.0285     6.5338     6.5470     5.6193     5.9981 
   H  46    9.9453    12.4416     5.7469     7.3422     4.8263     6.7558 
   H  47    9.3393    11.7895     4.8211     8.2506     4.3998     7.3455 
   H  48    8.8162    11.2918     5.6148     7.4597     5.1245     6.5507 
   H  49    8.8056    11.2738     8.2505     4.8211     7.3455     4.3998 
   H  50    9.1045    11.5951     7.4596     5.6149     6.5507     5.1245 
   H  51   10.4904    12.9719     4.8281     8.2754     3.8982     7.6549 
   H  52   10.9967    13.4589     4.0506     9.0713     3.1102     8.4275 
   H  53    7.4289     9.9145     8.2754     4.8281     7.6549     3.8981 
   H  54    7.1564     9.6089     9.0713     4.0506     8.4275     3.1102 
   H  55   10.5942    12.9745     3.1022     9.9726     2.9562     9.0740 
   H  56    9.9990    12.4133     3.8917     9.1797     3.5889     8.2784 
   H  57    8.3835    10.7478     9.9725     3.1022     9.0740     2.9562 
   H  58    8.5368    10.9590     9.1796     3.8918     8.2784     3.5889 
   H  59   11.6321    14.0662     3.1512    10.0051     2.1943     9.3390 
   H  60   12.2042    14.6112     2.4059    10.8013     1.4332    10.1195 
   H  61    6.9406     9.3248    10.0051     3.1512     9.3390     2.1943 
   H  62    6.8527     9.1513    10.8013     2.4059    10.1195     1.4332 
   H  63   10.1242    11.2361    17.6366     4.6402    16.7965     5.6972 
   H  64   10.9265    12.0929    17.9054     4.9340    16.9925     6.1810 
   H  65   10.6169    11.9444    17.0798     4.1517    16.1445     5.5055 
   H  66    8.4752     9.6788    16.4314     3.6233    15.7031     4.3054 
   H  67    8.8600     9.8615    17.2881     4.4984    16.5736     5.1410 
   H  68    9.6389    10.7126    17.4915     4.5352    16.6981     5.4494 
   H  69   10.4589    11.8844    16.5764     3.6933    15.6264     5.1218 
   H  70   10.2566    11.8384    15.7598     3.0021    14.7840     4.5627 
   H  71    9.3973    10.9617    15.4537     2.4900    14.5583     3.8823 
   H  72   17.4220    19.5220     4.6403    17.6366     5.6972    16.7965 
   H  73   17.2918    19.3258     4.9340    17.9055     6.1810    16.9925 
   H  74   16.4221    18.4680     4.1517    17.0798     5.5055    16.1445 
   H  75   16.8742    19.0845     3.6234    16.4315     4.3054    15.7031 
   H  76   17.7217    19.9159     4.4985    17.2881     5.1410    16.5736 
   H  77   17.5231    19.6606     4.5353    17.4915     5.4494    16.6981 
   H  78   15.8894    17.9431     3.6933    16.5764     5.1218    15.6264 
   H  79   15.0210    17.0884     3.0021    15.7598     4.5627    14.7840 
   H  80   15.1708    17.3100     2.4901    15.4537     3.8823    14.5583 
   H  81   14.5222    16.6842     1.8397    14.7650     3.3533    13.8616 
   H  82    9.1619    10.8538    14.7649     1.8397    13.8616     3.3533 
   H  83   16.9551    19.2086     3.6200    16.1785     4.0130    15.5159 
   H  84    7.7986     8.9807    16.1785     3.6200    15.5160     4.0130 
   H  85    8.8478    10.9956    11.9726     1.4956    11.0123     2.5121 
   H  86    9.4386    11.6594    11.4562     2.3716    10.4108     3.2380 
   H  87    8.8331    11.1240    10.7436     2.5558     9.7724     2.9083 
   H  88   11.8635    14.1228     1.4955    11.9727     2.5121    11.0123 
   H  89   11.0103    13.2553     2.3716    11.4562     3.2380    10.4108 
   H  90   10.8342    13.1526     2.5557    10.7436     2.9083     9.7724 
   H  91   16.2725    18.6089     3.1408    14.8743     2.8291    14.3215 
   H  92    6.3054     7.7197    14.8743     3.1408    14.3215     2.8292 
   H  93   14.6685    17.0190     1.8397    13.3838     1.2346    12.7666 
   H  94    6.3866     8.2243    13.3837     1.8396    12.7666     1.2346 

              N   7      N   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8   19.9249     0.0000 
   N   9    5.1962    14.7309     0.0000 
   N  10   14.7309     5.1962     9.5394     0.0000 
   C  11    9.5394    10.3923     4.3589     5.1962     0.0000 
   C  12   10.3923     9.5394     5.1962     4.3589     1.0001     0.0000 
   C  13    8.6602    11.2694     3.4641     6.0828     1.0000     1.7321 
   C  14   11.2694     8.6602     6.0828     3.4641     1.7321     1.0000 
   C  15    7.8102    12.1244     2.6457     6.9282     1.7320     2.6458 
   C  16   12.1244     7.8102     6.9282     2.6457     2.6458     1.7320 
   C  17    6.9282    13.0000     1.7320     7.8102     2.6457     3.4641 
   C  18   13.0000     6.9282     7.8102     1.7320     3.4641     2.6457 
   C  19   13.8564     6.0828     8.6602     1.0000     4.3589     3.4641 
   C  20    6.0828    13.8564     1.0000     8.6602     3.4641     4.3589 
   C  21    1.0000    19.0526     4.3589    13.8564     8.6602     9.5394 
   C  22   19.0526     1.0000    13.8564     4.3589     9.5394     8.6602 
   C  23   20.8087     1.0000    15.6205     6.0828    11.2694    10.4403 
   C  24   20.4219     1.0000    15.2268     5.7616    10.9267    10.0329 
   C  25   19.4666     1.0000    14.2879     4.7753     9.9302     9.1291 
   C  26    1.0000    20.8087     6.0828    15.6205    10.4403    11.2694 
   C  27    1.0000    20.4219     5.7616    15.2268    10.0329    10.9267 
   C  28    1.0000    19.4666     4.7753    14.2879     9.1291     9.9302 
   C  29   18.1934     1.7320    13.0000     3.4641     8.6603     7.8102 
   C  30    1.7320    18.1934     3.4641    13.0000     7.8102     8.6603 
   C  31    1.7320    19.0788     4.5826    13.8924     8.7178     9.6437 
   C  32   19.0788     1.7320    13.8924     4.5826     9.6437     8.7178 
   C  33    2.6457    17.3205     2.6458    12.1244     6.9282     7.8103 
   C  34   17.3205     2.6457    12.1244     2.6458     7.8103     6.9282 
   C  35    4.3589    15.5884     1.0000    10.3923     5.1961     6.0828 
   C  36   15.5885     4.3589    10.3923     1.0001     6.0828     5.1962 
   C  37    5.2915    14.7987     1.0000     9.6437     4.5826     5.2915 
   C  38   14.7987     5.2915     9.6437     1.0000     5.2915     4.5826 
   C  39    2.6457    18.2483     4.0000    13.0767     7.9372     8.8882 
   C  40   18.2483     2.6457    13.0767     4.0000     8.8882     7.9372 
   C  41    3.0000    17.3494     3.0000    12.1655     7.0000     7.9373 
   C  42   17.3494     3.0000    12.1655     3.0000     7.9373     7.0000 
   H  43   10.0051     9.9726     4.8211     4.8281     1.0813     0.6200 
   H  44   10.8013     9.1796     5.6149     4.0506     1.5969     0.6200 
   H  45    9.9726    10.0051     4.8281     4.8211     0.6200     1.0813 
   H  46    9.1797    10.8013     4.0506     5.6148     0.6199     1.5968 
   H  47    8.2754    11.6975     3.1022     6.5338     1.5967     2.1829 
   H  48    9.0713    10.9035     3.8917     5.7469     1.0812     1.4155 
   H  49   11.6975     8.2754     6.5338     3.1022     2.1829     1.5967 
   H  50   10.9035     9.0713     5.7469     3.8917     1.4155     1.0812 
   H  51    8.2506    11.7354     3.1512     6.5469     1.4155     2.4059 
   H  52    7.4596    12.5319     2.4059     7.3422     2.1829     3.1513 
   H  53   11.7355     8.2505     6.5470     3.1512     2.4060     1.4156 
   H  54   12.5319     7.4596     7.3422     2.4059     3.1513     2.1829 
   H  55    6.5470    13.4243     1.4156     8.2505     3.1512     3.8917 
   H  56    7.3422    12.6295     2.1829     7.4596     2.4059     3.1021 
   H  57   13.4243     6.5470     8.2505     1.4156     3.8917     3.1512 
   H  58   12.6295     7.3422     7.4596     2.1829     3.1021     2.4059 
   H  59    6.5338    13.4663     1.5967     8.2754     3.1022     4.0507 
   H  60    5.7469    14.2629     1.0812     9.0713     3.8917     4.8282 
   H  61   13.4663     6.5338     8.2754     1.5967     4.0507     3.1022 
   H  62   14.2629     5.7469     9.0713     1.0812     4.8282     3.8917 
   H  63   21.0997     1.1766    15.9052     6.3723    11.5684    10.7123 
   H  64   21.3618     1.6200    16.1785     6.6486    11.8231    11.0075 
   H  65   20.5322     1.1766    15.3556     5.8449    10.9973    10.1988 
   H  66   19.8931     1.1766    14.7010     5.2916    10.4220     9.5134 
   H  67   20.7483     1.6200    15.5587     6.1678    11.2898    10.3756 
   H  68   20.9556     1.1766    15.7595     6.2579    11.4428    10.5634 
   H  69   20.0258     1.1766    14.8542     5.3636    10.4954     9.7090 
   H  70   19.2031     1.6200    14.0420     4.6051     9.6845     8.9216 
   H  71   18.9112     1.1766    13.7262     4.1962     9.3719     8.5548 
   H  72    1.1766    21.0997     6.3723    15.9052    10.7123    11.5684 
   H  73    1.6200    21.3618     6.6486    16.1785    11.0075    11.8231 
   H  74    1.1766    20.5322     5.8449    15.3556    10.1988    10.9973 
   H  75    1.1766    19.8931     5.2916    14.7010     9.5134    10.4220 
   H  76    1.6200    20.7483     6.1678    15.5587    10.3756    11.2898 
   H  77    1.1766    20.9556     6.2579    15.7595    10.5634    11.4428 
   H  78    1.1766    20.0258     5.3636    14.8542     9.7090    10.4954 
   H  79    1.6200    19.2031     4.6051    14.0420     8.9216     9.6845 
   H  80    1.1766    18.9112     4.1962    13.7262     8.5548     9.3719 
   H  81    1.8397    18.2210     3.5191    13.0386     7.8743     8.6824 
   H  82   18.2210     1.8397    13.0386     3.5191     8.6824     7.8743 
   H  83    1.8396    19.6332     5.1927    14.4528     9.2900    10.2247 
   H  84   19.6333     1.8397    14.4529     5.1928    10.2248     9.2900 
   H  85   15.4156     4.6842    10.2565     1.1766     5.9015     5.1724 
   H  86   14.8743     5.4428     9.7593     1.6199     5.4428     4.8212 
   H  87   14.1820     5.9015     9.0317     1.1766     4.6842     4.0019 
   H  88    4.6842    15.4156     1.1766    10.2565     5.1724     5.9015 
   H  89    5.4429    14.8743     1.6200     9.7593     4.8212     5.4428 
   H  90    5.9015    14.1820     1.1766     9.0317     4.0019     4.6842 
   H  91    3.1407    18.3097     4.3433    13.1622     8.0773     9.0479 
   H  92   18.3097     3.1408    13.1623     4.3434     9.0480     8.0774 
   H  93    3.6200    16.8346     2.7431    11.6612     6.5241     7.4796 
   H  94   16.8346     3.6200    11.6612     2.7431     7.4796     6.5241 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6458     0.0000 
   C  15    1.0000     3.4641     0.0000 
   C  16    3.4641     1.0000     4.3589     0.0000 
   C  17    1.7320     4.3589     1.0000     5.1962     0.0000 
   C  18    4.3589     1.7320     5.1962     1.0000     6.0828     0.0000 
   C  19    5.1962     2.6457     6.0828     1.7320     6.9282     1.0000 
   C  20    2.6457     5.1962     1.7320     6.0828     1.0000     6.9282 
   C  21    7.8102    10.3923     6.9282    11.2694     6.0828    12.1244 
   C  22   10.3923     7.8102    11.2694     6.9282    12.1244     6.0828 
   C  23   12.1655     9.5394    13.0000     8.7178    13.8925     7.8102 
   C  24   11.7641     9.2011    12.6540     8.3023    13.4954     7.4785 
   C  25   10.8447     8.2061    11.6566     7.4210    12.5649     6.4863 
   C  26    9.5394    12.1655     8.7178    13.0000     7.8102    13.8925 
   C  27    9.2011    11.7641     8.3023    12.6540     7.4785    13.4954 
   C  28    8.2061    10.8447     7.4210    11.6566     6.4863    12.5649 
   C  29    9.5394     6.9282    10.3923     6.0828    11.2694     5.1962 
   C  30    6.9282     9.5394     6.0828    10.3923     5.1962    11.2694 
   C  31    7.9372    10.4403     7.0000    11.3578     6.2450    12.1655 
   C  32   10.4403     7.9372    11.3578     7.0000    12.1655     6.2450 
   C  33    6.0828     8.6603     5.1962     9.5394     4.3589    10.3923 
   C  34    8.6603     6.0828     9.5394     5.1962    10.3923     4.3589 
   C  35    4.3589     6.9282     3.4641     7.8102     2.6457     8.6602 
   C  36    6.9283     4.3589     7.8103     3.4641     8.6603     2.6458 
   C  37    3.6055     6.2450     3.0000     7.0000     2.0000     7.9373 
   C  38    6.2450     3.6055     7.0000     3.0000     7.9373     2.0000 
   C  39    7.2111     9.6437     6.2450    10.5830     5.5677    11.3578 
   C  40    9.6437     7.2111    10.5830     6.2450    11.3578     5.5677 
   C  41    6.2450     8.7178     5.2915     9.6437     4.5826    10.4403 
   C  42    8.7178     6.2450     9.6437     5.2915    10.4403     4.5826 
   H  43    1.4156     1.5967     2.4059     2.1829     3.1022     3.1512 
   H  44    2.1830     1.0812     3.1513     1.4155     3.8918     2.4059 
   H  45    1.5967     1.4156     2.1829     2.4059     3.1512     3.1022 
   H  46    1.0812     2.1829     1.4155     3.1512     2.4059     3.8917 
   H  47    0.6200     3.1512     1.0813     3.8917     1.4156     4.8281 
   H  48    0.6200     2.4059     1.5968     3.1021     2.1829     4.0506 
   H  49    3.1512     0.6200     3.8917     1.0813     4.8281     1.4156 
   H  50    2.4059     0.6200     3.1021     1.5968     4.0506     2.1829 
   H  51    1.0812     3.1022     0.6200     4.0507     1.5967     4.8211 
   H  52    1.5968     3.8918     0.6200     4.8282     1.0812     5.6149 
   H  53    3.1022     1.0813     4.0507     0.6200     4.8211     1.5967 
   H  54    3.8918     1.5968     4.8282     0.6200     5.6149     1.0812 
   H  55    2.1828     4.8281     1.5967     5.6148     0.6200     6.5338 
   H  56    1.4155     4.0506     1.0812     4.8210     0.6200     5.7469 
   H  57    4.8281     2.1828     5.6148     1.5967     6.5338     0.6200 
   H  58    4.0506     1.4155     4.8210     1.0812     5.7469     0.6200 
   H  59    2.4059     4.8211     1.4156     5.7470     1.0813     6.5470 
   H  60    3.1512     5.6149     2.1829     6.5339     1.5968     7.3422 
   H  61    4.8211     2.4059     5.7470     1.4156     6.5470     1.0813 
   H  62    5.6149     3.1512     6.5339     2.1829     7.3422     1.5968 
   H  63   12.4430     9.8363    13.3004     8.9822    14.1740     8.1043 
   H  64   12.7289    10.0957    13.5516     9.2900    14.4528     8.3704 
   H  65   11.9139     9.2744    12.7227     8.4905    13.6333     7.5557 
   H  66   11.2418     8.7031    12.1445     7.7867    12.9711     6.9909 
   H  67   12.1021     9.5736    13.0102     8.6515    13.8299     7.8644 
   H  68   12.2954     9.7131    13.1730     8.8313    14.0274     7.9845 
   H  69   11.4190     8.7763    12.2180     8.0085    13.1347     7.0637 
   H  70   10.6202     7.9746    11.4010     7.2388    12.3281     6.2770 
   H  71   10.2758     7.6436    11.1014     6.8393    12.0000     5.9174 
   H  72    9.8363    12.4430     8.9822    13.3004     8.1043    14.1740 
   H  73   10.0957    12.7289     9.2900    13.5516     8.3704    14.4528 
   H  74    9.2744    11.9139     8.4905    12.7227     7.5557    13.6333 
   H  75    8.7031    11.2418     7.7867    12.1445     6.9909    12.9711 
   H  76    9.5736    12.1021     8.6515    13.0102     7.8644    13.8299 
   H  77    9.7131    12.2954     8.8313    13.1730     7.9845    14.0274 
   H  78    8.7763    11.4190     8.0085    12.2180     7.0637    13.1347 
   H  79    7.9746    10.6202     7.2388    11.4010     6.2770    12.3281 
   H  80    7.6436    10.2758     6.8393    11.1014     5.9174    12.0000 
   H  81    6.9559     9.5919     6.1648    10.4108     5.2330    11.3139 
   H  82    9.5919     6.9559    10.4108     6.1648    11.3139     5.2330 
   H  83    8.5255    11.0075     7.5792    11.9333     6.8428    12.7289 
   H  84   11.0075     8.5255    11.9334     7.5792    12.7289     6.8429 
   H  85    6.8484     4.2047     7.6141     3.5505     8.5469     2.5558 
   H  86    6.4222     3.8242     7.1151     3.3533     8.0774     2.3716 
   H  87    5.6452     3.0148     6.3870     2.4825     7.3294     1.4956 
   H  88    4.2047     6.8484     3.5505     7.6141     2.5558     8.5469 
   H  89    3.8242     6.4222     3.3533     7.1151     2.3716     8.0774 
   H  90    3.0148     5.6452     2.4825     6.3870     1.4956     7.3294 
   H  91    7.4070     9.7593     6.4221    10.7175     5.8193    11.4562 
   H  92    9.7594     7.4071    10.7175     6.4222    11.4562     5.8193 
   H  93    5.8141     8.2283     4.8399     9.1698     4.2029     9.9421 
   H  94    8.2283     5.8141     9.1698     4.8399     9.9421     4.2029 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.8102     0.0000 
   C  21   13.0000     5.1962     0.0000 
   C  22    5.1962    13.0000    18.1934     0.0000 
   C  23    7.0000    14.7309    19.9249     2.0000     0.0000 
   C  24    6.5724    14.3825    19.5717     1.4142     1.4142     0.0000 
   C  25    5.7275    13.3845    18.5728     1.4142     1.4142     2.0000 
   C  26   14.7309     7.0000     2.0000    19.9249    21.7025    21.2850 
   C  27   14.3825     6.5724     1.4142    19.5717    21.2850    20.9548 
   C  28   13.3845     5.7275     1.4142    18.5728    20.3703    19.9249 
   C  29    4.3589    12.1244    17.3205     1.0000     2.6457     2.3942 
   C  30   12.1244     4.3589     1.0000    17.3205    19.0788    18.6901 
   C  31   13.0767     5.2915     1.0000    18.2483    19.9249    19.6414 
   C  32    5.2915    13.0767    18.2483     1.0000     2.6457     1.5060 
   C  33   11.2694     3.4641     1.7320    16.4621    18.1934    17.8416 
   C  34    3.4641    11.2694    16.4621     1.7320     3.6055     3.1196 
   C  35    9.5394     1.7320     3.4641    14.7309    16.4621    16.1117 
   C  36    1.7321     9.5394    14.7310     3.4641     5.2915     4.8439 
   C  37    8.7178     1.7320     4.5826    13.8925    15.7162    15.2356 
   C  38    1.7320     8.7178    13.8925     4.5826     6.0828     5.9940 
   C  39   12.2882     4.5826     1.7320    17.4356    19.0788    18.8357 
   C  40    4.5826    12.2882    17.4356     1.7320     3.6055     2.5036 
   C  41   11.3578     3.6056     2.0000    16.5227    18.1934    17.9180 
   C  42    3.6056    11.3578    16.5227     2.0000     4.0000     3.1623 
   H  43    3.8917     4.0507     9.1797     9.0712    10.8912    10.4254 
   H  44    3.1021     4.8282     9.9726     8.2753    10.1020     9.6283 
   H  45    4.0507     3.8917     9.0712     9.1797    10.8598    10.5791 
   H  46    4.8281     3.1021     8.2754     9.9726    11.6569    11.3702 
   H  47    5.6148     2.4059     7.4597    10.8013    12.6094    12.1573 
   H  48    4.8210     3.1512     8.2506    10.0050    11.8182    11.3603 
   H  49    2.4059     5.6148    10.8013     7.4597     9.1278     8.8638 
   H  50    3.1512     4.8210    10.0050     8.2506     9.9249     9.6524 
   H  51    5.7469     2.1829     7.3421    10.9035    12.5919    12.2991 
   H  52    6.5339     1.4155     6.5469    11.6976    13.3890    13.0918 
   H  53    2.1828     5.7470    10.9035     7.3421     9.1780     8.6934 
   H  54    1.4155     6.5339    11.6976     6.5469     8.3923     7.8964 
   H  55    7.3421     1.0813     5.7470    12.5319    14.3310    13.8893 
   H  56    6.5469     1.5968     6.5339    11.7354    13.5384    13.0923 
   H  57    1.0813     7.3421    12.5319     5.7470     7.3958     7.1565 
   H  58    1.5968     6.5469    11.7354     6.5339     8.1928     7.9408 
   H  59    7.4597     0.6200     5.6148    12.6296    14.3240    14.0222 
   H  60    8.2506     0.6200     4.8210    13.4244    15.1210    14.8158 
   H  61    0.6200     7.4597    12.6296     5.6148     7.4737     6.9615 
   H  62    0.6200     8.2506    13.4244     4.8210     6.6942     6.1646 
   H  63    7.2530    15.0325    20.2286     2.0939     0.6200     1.0698 
   H  64    7.5792    15.2808    20.4716     2.6200     0.6200     1.9038 
   H  65    6.7943    14.4497    19.6360     2.0939     0.6200     1.9038 
   H  66    6.0631    13.8694    19.0520     1.0698     1.9038     0.6200 
   H  67    6.9313    14.7334    19.9121     1.9038     1.9038     0.6200 
   H  68    7.0993    14.9037    20.0972     1.9038     1.0698     0.6200 
   H  69    6.3252    13.9430    19.1257     1.9038     1.0698     2.0939 
   H  70    5.5863    13.1216    18.2964     1.9038     1.9038     2.6200 
   H  71    5.1350    12.8315    18.0242     1.0698     1.9038     2.0939 
   H  72   15.0325     7.2530     2.0939    20.2286    21.9818    21.5984 
   H  73   15.2808     7.5792     2.6200    20.4716    22.2613    21.8261 
   H  74   14.4497     6.7943     2.0939    19.6360    21.4376    20.9853 
   H  75   13.8694     6.0631     1.0698    19.0520    20.7484    20.4399 
   H  76   14.7334     6.9313     1.9038    19.9121    21.5984    21.3022 
   H  77   14.9037     7.0993     1.9038    20.0972    21.8261    21.4753 
   H  78   13.9430     6.3252     1.9038    19.1257    20.9350    20.4716 
   H  79   13.1216     5.5863     1.9038    18.2964    20.1186    19.6360 
   H  80   12.8315     5.1350     1.0698    18.0242    19.8089    19.3826 
   H  81   12.1402     4.4726     1.4158    17.3316    19.1213    18.6883 
   H  82    4.4726    12.1402    17.3316     1.4158     2.6009     2.6815 
   H  83   13.6478     5.8808     1.4157    18.8107    20.4715    20.2070 
   H  84    5.8809    13.6479    18.8108     1.4158     2.6009     1.2564 
   H  85    2.1114     9.3339    14.5109     4.0019     5.4651     5.4083 
   H  86    2.2900     8.8105    13.9508     4.8212     6.1647     6.2150 
   H  87    1.5200     8.1022    13.2742     5.1724     6.7008     6.5860 
   H  88    9.3339     2.1114     4.0019    14.5109    16.3314    15.8551 
   H  89    8.8104     2.2901     4.8213    13.9508    15.8071    15.2740 
   H  90    8.1022     1.5200     5.1724    13.2742    15.1015    14.6162 
   H  91   12.4042     4.8212     2.2900    17.5175    19.1213    18.9236 
   H  92    4.8213    12.4042    17.5176     2.2901     4.0601     2.8388 
   H  93   10.8731     3.2069     2.6200    16.0201    17.6682    17.4200 
   H  94    3.2069    10.8731    16.0201     2.6200     4.6200     3.7556 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26   20.3703     0.0000 
   C  27   19.9249     1.4142     0.0000 
   C  28   19.0498     1.4142     2.0000     0.0000 
   C  29    1.5060    19.0788    18.6901    17.7392     0.0000 
   C  30   17.7392     2.6457     2.3942     1.5060    16.4621     0.0000 
   C  31   18.5530     2.6457     1.5060     2.3942    17.3494     1.7320 
   C  32    2.3942    19.9249    19.6414    18.5530     1.7320    17.3494 
   C  33   16.8428     3.6055     3.1196     2.5036    15.5885     1.0000 
   C  34    2.5036    18.1934    17.8416    16.8428     1.0000    15.5885 
   C  35   15.1133     5.2915     4.8440     4.0664    13.8564     2.6458 
   C  36    4.0664    16.4621    16.1118    15.1133     2.6457    13.8565 
   C  37   14.4179     6.0828     5.9940     4.6981    13.0767     3.6056 
   C  38    4.6981    15.7162    15.2356    14.4179     3.6056    13.0767 
   C  39   17.6979     3.6055     2.5036     3.1196    16.5227     2.0000 
   C  40    3.1196    19.0788    18.8357    17.6979     2.0000    16.5227 
   C  41   16.8211     4.0000     3.1623     3.1623    15.6205     1.7320 
   C  42    3.1623    18.1934    17.9180    16.8211     1.7320    15.6205 
   H  43    9.6029    10.8598    10.5791     9.5018     8.2506     8.2754 
   H  44    8.8219    11.6570    11.3703    10.2983     7.4596     9.0713 
   H  45    9.5018    10.8912    10.4254     9.6029     8.2754     8.2506 
   H  46   10.2983    10.1020     9.6284     8.8220     9.0713     7.4597 
   H  47   11.3077     9.1278     8.8638     7.7716     9.9726     6.5470 
   H  48   10.5221     9.9249     9.6524     8.5677     9.1797     7.3422 
   H  49    7.7716    12.6094    12.1573    11.3077     6.5470     9.9726 
   H  50    8.5677    11.8182    11.3603    10.5221     7.3422     9.1797 
   H  51   11.2326     9.1781     8.6935     7.9100    10.0051     6.5339 
   H  52   12.0293     8.3923     7.8964     7.1372    10.8013     5.7469 
   H  53    7.9100    12.5919    12.2992    11.2327     6.5338    10.0051 
   H  54    7.1372    13.3890    13.0918    12.0293     5.7469    10.8013 
   H  55   13.0197     7.3958     7.1565     6.0424    11.6975     4.8211 
   H  56   12.2312     8.1928     7.9408     6.8380    10.9035     5.6149 
   H  57    6.0424    14.3310    13.8893    13.0197     4.8211    11.6975 
   H  58    6.8380    13.5384    13.0923    12.2312     5.6149    10.9035 
   H  59   12.9638     7.4737     6.9615     6.2385    11.7355     4.8281 
   H  60   13.7605     6.6942     6.1646     5.4820    12.5319     4.0506 
   H  61    6.2385    14.3240    14.0222    12.9638     4.8281    11.7355 
   H  62    5.4820    15.1210    14.8158    13.7605     4.0506    12.5319 
   H  63    1.9038    21.9818    21.5984    20.6375     2.9083    19.3681 
   H  64    1.9038    22.2613    21.8261    20.9350     3.2380    19.6333 
   H  65    1.0698    21.4376    20.9853    20.1186     2.5121    18.8055 
   H  66    2.0939    20.7484    20.4399    19.3826     2.0631    18.1622 
   H  67    2.6200    21.5984    21.3022    20.2286     2.9035    19.0180 
   H  68    2.0939    21.8261    21.4753    20.4716     2.8242    19.2236 
   H  69    0.6200    20.9350    20.4716    19.6209     2.1242    18.3004 
   H  70    0.6200    20.1186    19.6360    18.8135     1.6788    17.4804 
   H  71    0.6200    19.8089    19.3826    18.4819     0.8901    17.1821 
   H  72   20.6375     0.6200     1.0698     1.9038    19.3681     2.9083 
   H  73   20.9350     0.6200     1.9038     1.9038    19.6333     3.2380 
   H  74   20.1186     0.6200     1.9038     1.0698    18.8055     2.5121 
   H  75   19.3826     1.9038     0.6200     2.0939    18.1622     2.0631 
   H  76   20.2286     1.9038     0.6200     2.6200    19.0180     2.9035 
   H  77   20.4716     1.0698     0.6200     2.0939    19.2236     2.8242 
   H  78   19.6209     1.0698     2.0939     0.6200    18.3004     2.1242 
   H  79   18.8135     1.9038     2.6200     0.6200    17.4804     1.6788 
   H  80   18.4819     1.9038     2.0939     0.6200    17.1821     0.8901 
   H  81   17.7977     2.6009     2.6815     1.2564    16.4926     0.6201 
   H  82    1.2564    19.1213    18.6883    17.7977     0.6201    16.4926 
   H  83   19.0946     2.6008     1.2564     2.6814    17.9054     2.2900 
   H  84    2.6815    20.4716    20.2070    19.0947     2.2901    17.9055 
   H  85    4.0784    16.3314    15.8551    15.0298     3.0148    13.6928 
   H  86    4.7563    15.8071    15.2740    14.5325     3.8242    13.1623 
   H  87    5.3178    15.1015    14.6162    13.8067     4.2047    12.4610 
   H  88   15.0298     5.4651     5.4083     4.0784    13.6928     3.0148 
   H  89   14.5325     6.1648     6.2151     4.7563    13.1622     3.8243 
   H  90   13.8067     6.7008     6.5860     5.3178    12.4610     4.2047 
   H  91   17.7309     4.0601     2.8387     3.6973    16.5905     2.6199 
   H  92    3.6974    19.1213    18.9236    17.7310     2.6200    16.5905 
   H  93   16.2896     4.6200     3.7556     3.7556    15.1084     2.2901 
   H  94    3.7556    17.6682    17.4200    16.2896     2.2901    15.1084 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32   18.3575     0.0000 
   C  33    2.0000    16.5227     0.0000 
   C  34   16.5227     2.0000    14.7310     0.0000 
   C  35    3.6056    14.7986     1.7321    13.0000     0.0000 
   C  36   14.7987     3.6055    13.0001     1.7320    11.2694     0.0000 
   C  37    5.0000    13.8564     3.0000    12.1655     1.7320    10.4403 
   C  38   13.8564     5.0000    12.1655     3.0000    10.4403     1.7321 
   C  39    1.0000    17.5784     1.7320    15.7162     3.0000    14.0000 
   C  40   17.5784     1.0000    15.7162     1.7320    14.0000     2.9999 
   C  41    1.7320    16.6433     1.0000    14.7987     2.0000    13.0767 
   C  42   16.6433     1.7320    14.7987     1.0000    13.0767     2.0000 
   H  43    9.3390     9.0740     7.4597     7.3421     5.7469     5.6148 
   H  44   10.1195     8.2783     8.2506     6.5469     6.5339     4.8210 
   H  45    9.0740     9.3390     7.3421     7.4597     5.6148     5.7470 
   H  46    8.2784    10.1194     6.5469     8.2506     4.8210     6.5339 
   H  47    7.6549    10.8036     5.7470     9.0712     4.0507     7.3421 
   H  48    8.4274    10.0075     6.5339     8.2754     4.8281     6.5469 
   H  49   10.8036     7.6549     9.0712     5.7470     7.3421     4.0507 
   H  50   10.0075     8.4274     8.2754     6.5339     6.5469     4.8282 
   H  51    7.3455    11.0379     5.6148     9.1797     3.8917     7.4597 
   H  52    6.5507    11.8230     4.8210     9.9726     3.1021     8.2506 
   H  53   11.0380     7.3455     9.1797     5.6148     7.4597     3.8917 
   H  54   11.8230     6.5507     9.9726     4.8210     8.2506     3.1021 
   H  55    5.9981    12.5339     4.0507    10.8013     2.4059     9.0712 
   H  56    6.7558    11.7375     4.8282    10.0050     3.1512     8.2754 
   H  57   12.5339     5.9981    10.8013     4.0507     9.0712     2.4060 
   H  58   11.7375     6.7558    10.0050     4.8282     8.2753     3.1513 
   H  59    5.6192    12.7458     3.8917    10.9035     2.1828     9.1797 
   H  60    4.8262    13.5338     3.1021    11.6976     1.4155     9.9726 
   H  61   12.7458     5.6192    10.9035     3.8917     9.1797     2.1829 
   H  62   13.5338     4.8262    11.6976     3.1021     9.9726     1.4155 
   H  63   20.2551     2.5121    18.4966     3.8024    16.7645     5.5256 
   H  64   20.4564     3.2380    18.7410     4.2100    17.0107     5.8808 
   H  65   19.6086     2.9083    17.9066     3.5086    16.1777     5.1222 
   H  66   19.1397     0.8901    17.3236     2.6488    15.5959     4.3461 
   H  67   20.0074     1.6788    18.1847     3.5256    16.4583     5.2188 
   H  68   20.1497     2.1242    18.3659     3.6354    16.6347     5.3673 
   H  69   19.0903     2.8242    17.3973     3.1229    15.6696     4.6776 
   H  70   18.2470     2.9035    16.5700     2.6112    14.8449     4.0016 
   H  71   18.0211     2.0631    16.2931     1.8848    14.5621     3.4584 
   H  72    2.5121    20.2551     3.8024    18.4966     5.5256    16.7646 
   H  73    3.2380    20.4564     4.2100    18.7410     5.8809    17.0107 
   H  74    2.9083    19.6086     3.5086    17.9066     5.1222    16.1778 
   H  75    0.8901    19.1397     2.6488    17.3236     4.3461    15.5960 
   H  76    1.6788    20.0074     3.5256    18.1847     5.2189    16.4584 
   H  77    2.1242    20.1497     3.6354    18.3659     5.3674    16.6347 
   H  78    2.8242    19.0903     3.1229    17.3973     4.6776    15.6696 
   H  79    2.9035    18.2470     2.6112    16.5700     4.0016    14.8449 
   H  80    2.0631    18.0211     1.8848    16.2931     3.4584    14.5622 
   H  81    2.2901    17.3247     1.4158    15.6008     2.8292    13.8703 
   H  82   17.3247     2.2901    15.6008     1.4158    13.8702     2.8292 
   H  83    0.6200    18.9331     2.6199    17.0875     4.2100    15.3663 
   H  84   18.9332     0.6201    17.0876     2.6200    15.3663     4.2100 
   H  85   14.4764     4.4738    12.7835     2.4825    11.0576     1.5201 
   H  86   13.8703     5.3370    12.2321     3.3533    10.5178     2.2901 
   H  87   13.2364     5.5456    11.5478     3.5505     9.8234     2.1115 
   H  88    4.4738    14.4764     2.4825    12.7835     1.5200    11.0576 
   H  89    5.3371    13.8702     3.3533    12.2321     2.2901    10.5178 
   H  90    5.5456    13.2364     3.5505    11.5478     2.1114     9.8234 
   H  91    1.4158    17.6947     2.2900    15.8071     3.3533    14.1019 
   H  92   17.6948     1.4158    15.8072     2.2901    14.1019     3.3533 
   H  93    2.2901    16.1637     1.4158    14.3005     1.7733    12.5843 
   H  94   16.1637     2.2901    14.3005     1.4158    12.5843     1.7732 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    9.8489     0.0000 
   C  39    4.5826    13.0000     0.0000 
   C  40   13.0000     4.5826    16.8226     0.0000 
   C  41    3.6055    12.1244     1.0000    15.8745     0.0000 
   C  42   12.1244     3.6055    15.8745     1.0000    14.9332     0.0000 
   H  43    4.8263     5.1245     8.6245     8.2566     7.6549     7.3455 
   H  44    5.6193     4.3997     9.3908     7.4663     8.4275     6.5507 
   H  45    5.1245     4.8263     8.2566     8.6245     7.3455     7.6549 
   H  46    4.3997     5.6193     7.4664     9.3908     6.5507     8.4274 
   H  47    3.1102     6.7558     6.9830     9.9776     5.9981     9.0740 
   H  48    3.8982     5.9981     7.7335     9.1851     6.7558     8.2784 
   H  49    6.7558     3.1102     9.9776     6.9830     9.0740     5.9981 
   H  50    5.9981     3.8982     9.1851     7.7335     8.2784     6.7558 
   H  51    3.5889     6.5507     6.5415    10.2956     5.6193     9.3390 
   H  52    2.9561     7.3456     5.7556    11.0711     4.8262    10.1195 
   H  53    6.5508     3.5889    10.2957     6.5415     9.3390     5.6192 
   H  54    7.3456     2.9561    11.0711     5.7556    10.1195     4.8262 
   H  55    1.4332     8.4274     5.3984    11.7018     4.3998    10.8036 
   H  56    2.1944     7.6548     6.1177    10.9080     5.1245    10.0075 
   H  57    8.4274     1.4332    11.7018     5.3984    10.8036     4.3998 
   H  58    7.6548     2.1944    10.9080     6.1177    10.0075     5.1245 
   H  59    2.3451     8.2784     4.8384    11.9842     3.8981    11.0380 
   H  60    2.0295     9.0740     4.0630    12.7651     3.1102    11.8230 
   H  61    8.2784     2.3451    11.9842     4.8384    11.0380     3.8981 
   H  62    9.0740     2.0295    12.7651     4.0630    11.8230     3.1102 
   H  63   15.9656     6.4560    19.4235     3.5086    18.5256     4.0478 
   H  64   16.2900     6.6018    19.6016     4.2100    18.7244     4.6200 
   H  65   15.4877     5.7523    18.7483     3.8024    17.8766     4.0478 
   H  66   14.6891     5.5993    18.3458     1.8848    17.4200     2.5815 
   H  67   15.5327     6.4690    19.2171     2.6112    18.2891     3.4095 
   H  68   15.7876     6.4244    19.3331     3.1229    18.4233     3.7556 
   H  69   15.0000     5.2360    18.2263     3.6354    17.3583     3.7556 
   H  70   14.2121     4.4046    17.3768     3.5256    16.5154     3.4095 
   H  71   13.8391     4.1828    17.1756     2.6488    16.2896     2.5815 
   H  72    6.4560    15.9656     3.5086    19.4235     4.0478    18.5256 
   H  73    6.6018    16.2900     4.2100    19.6016     4.6200    18.7244 
   H  74    5.7523    15.4877     3.8024    18.7483     4.0478    17.8766 
   H  75    5.5993    14.6891     1.8848    18.3458     2.5815    17.4200 
   H  76    6.4690    15.5327     2.6112    19.2171     3.4095    18.2891 
   H  77    6.4244    15.7876     3.1229    19.3331     3.7556    18.4233 
   H  78    5.2360    15.0000     3.6354    18.2263     3.7556    17.3583 
   H  79    4.4046    14.2121     3.5256    17.3768     3.4095    16.5154 
   H  80    4.1828    13.8391     2.6488    17.1756     2.5815    16.2896 
   H  81    3.4849    13.1622     2.6200    16.4780     2.2901    15.5931 
   H  82   13.1622     3.4849    16.4780     2.6200    15.5931     2.2901 
   H  83    5.6199    14.3967     1.4158    18.1616     2.2900    17.2222 
   H  84   14.3967     5.6200    18.1616     1.4158    17.2222     2.2901 
   H  85   10.4497     0.6200    13.6195     4.1339    12.7443     3.1879 
   H  86   10.0242     0.6200    12.9910     5.0104    12.1402     4.0601 
   H  87    9.2505     0.6200    12.3805     5.0675    11.5044     4.0750 
   H  88    0.6200    10.4497     4.1339    13.6195     3.1879    12.7443 
   H  89    0.6201    10.0242     5.0105    12.9909     4.0602    12.1402 
   H  90    0.6200     9.2505     5.0675    12.3805     4.0750    11.5044 
   H  91    5.0104    13.0386     0.6200    16.9624     1.4157    16.0032 
   H  92   13.0386     5.0105    16.9625     0.6201    16.0033     1.4158 
   H  93    3.4849    11.5916     1.4158    15.4112     0.6200    14.4611 
   H  94   11.5916     3.4849    15.4112     1.4158    14.4611     0.6200 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    1.4515     1.6889     0.0000 
   H  46    1.6888     2.2064     0.7971     0.0000 
   H  47    1.7320     2.5292     2.2063     1.6888     0.0000 
   H  48    0.9350     1.7321     1.6888     1.4514     0.7971     0.0000 
   H  49    2.2063     1.6888     1.7320     2.5291     3.6917     2.9752 
   H  50    1.6888     1.4515     0.9350     1.7320     2.9752     2.3120 
   H  51    2.3121     2.9753     1.7320     0.9350     1.4515     1.6888 
   H  52    2.9753     3.6919     2.5292     1.7321     1.6889     2.2064 
   H  53    1.7321     0.9350     2.3122     2.9753     3.4641     2.6671 
   H  54    2.5292     1.7320     2.9753     3.6918     4.2612     3.4641 
   H  55    3.4641     4.2612     3.6917     2.9752     1.7320     2.5291 
   H  56    2.6670     3.4641     2.9752     2.3120     0.9350     1.7320 
   H  57    3.6917     2.9752     3.4641     4.2611     5.3282     4.5664 
   H  58    2.9752     2.3120     2.6670     3.4641     4.5664     3.8189 
   H  59    3.8190     4.5665     3.4641     2.6671     2.3122     2.9753 
   H  60    4.5664     5.3283     4.2612     3.4641     2.9753     3.6918 
   H  61    3.4641     2.6670     3.8190     4.5664     5.1962     4.3991 
   H  62    4.2612     3.4641     4.5664     5.3283     5.9932     5.1962 
   H  63   11.1404    10.3463    11.1815    11.9778    12.8671    12.0723 
   H  64   11.4675    10.6809    11.4017    12.1984    13.1812    12.3920 
   H  65   10.6722     9.8905    10.5648    11.3608    12.3775    11.5917 
   H  66    9.8899     9.0930    10.0928    10.8799    11.6217    10.8247 
   H  67   10.7433     9.9469    10.9658    11.7519    12.4742    11.6776 
   H  68   10.9697    10.1733    11.0788    11.8726    12.7007    11.9041 
   H  69   10.1913     9.4137    10.0552    10.8505    11.8900    11.1070 
   H  70    9.4199     8.6509     9.2306    10.0239    11.1044    10.3273 
   H  71    9.0188     8.2343     8.9572     9.7543    10.7297     9.9414 
   H  72   11.1815    11.9779    11.1404    10.3464     9.4516    10.2476 
   H  73   11.4017    12.1985    11.4675    10.6809     9.6705    10.4671 
   H  74   10.5648    11.3608    10.6722     9.8905     8.8357     9.6312 
   H  75   10.0928    10.8800     9.8899     9.0930     8.3889     9.1717 
   H  76   10.9658    11.7519    10.7433     9.9470     9.2641    10.0459 
   H  77   11.0788    11.8727    10.9697    10.1733     9.3557    10.1482 
   H  78   10.0552    10.8505    10.1913     9.4137     8.3282     9.1227 
   H  79    9.2306    10.0239     9.4199     8.6510     7.5093     8.3009 
   H  80    8.9572     9.7543     9.0188     8.2344     7.2253     8.0223 
   H  81    8.2630     9.0600     8.3466     7.5657     6.5313     7.3282 
   H  82    8.3466     7.5657     8.2630     9.0599    10.0521     9.2660 
   H  83    9.9311    10.7084     9.6320     8.8382     8.2551     9.0238 
   H  84    9.6320     8.8382     9.9312    10.7084    11.3585    10.5638 
   H  85    5.7016     4.9615     5.4430     6.2368     7.3509     6.5866 
   H  86    5.3939     4.7107     4.9324     5.7107     6.9624     6.2298 
   H  87    4.5587     3.8558     4.2105     5.0024     6.1656     5.4165 
   H  88    5.4430     6.2369     5.7016     4.9615     3.7228     4.5133 
   H  89    4.9324     5.7107     5.3939     4.7107     3.2724     4.0288 
   H  90    4.2105     5.0024     4.5587     3.8558     2.5014     3.2849 
   H  91    8.8224     9.5729     8.3563     7.5764     7.2260     7.9536 
   H  92    8.3563     7.5764     8.8224     9.5729    10.0602     9.2748 
   H  93    7.2294     7.9896     6.8410     6.0506     5.6129     6.3492 
   H  94    6.8410     6.0506     7.2294     7.9895     8.5627     7.7698 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    3.4641     2.6670     0.0000 
   H  52    4.2612     3.4641     0.7971     0.0000 
   H  53    1.4516     1.6889     3.8190     4.5665     0.0000 
   H  54    1.6889     2.2064     4.5664     5.3283     0.7971     0.0000 
   H  55    5.3282     4.5664     2.2063     1.6888     5.1962     5.9932 
   H  56    4.5664     3.8189     1.6888     1.4515     4.3991     5.1962 
   H  57    1.7320     2.5291     5.1961     5.9932     2.2064     1.6888 
   H  58    0.9350     1.7320     4.3990     5.1962     1.6888     1.4515 
   H  59    5.1962     4.3991     1.7321     0.9350     5.4612     6.2332 
   H  60    5.9932     5.1962     2.5292     1.7320     6.2332     7.0109 
   H  61    2.3122     2.9753     5.4611     6.2332     1.7320     0.9350 
   H  62    2.9753     3.6918     6.2332     7.0109     2.5291     1.7320 
   H  63    9.4516    10.2476    12.9120    13.7085     9.4156     8.6229 
   H  64    9.6705    10.4671    13.1331    13.9299     9.7603     8.9778 
   H  65    8.8357     9.6312    12.2947    13.0910     8.9771     8.2023 
   H  66    8.3889     9.1717    11.8049    12.5947     8.1583     7.3615 
   H  67    9.2641    10.0459    12.6757    13.4645     9.0129     8.2168 
   H  68    9.3557    10.1482    12.8043    13.5990     9.2392     8.4430 
   H  69    8.3282     9.1227    11.7836    12.5794     8.5061     7.7376 
   H  70    7.5093     8.3009    10.9552    11.7496     7.7562     7.0018 
   H  71    7.2253     8.0223    10.6892    11.4863     7.3177     6.5404 
   H  72   12.8671    12.0723     9.4156     8.6229    12.9120    13.7085 
   H  73   13.1812    12.3920     9.7603     8.9778    13.1331    13.9299 
   H  74   12.3775    11.5917     8.9771     8.2023    12.2947    13.0910 
   H  75   11.6217    10.8247     8.1583     7.3615    11.8050    12.5947 
   H  76   12.4742    11.6776     9.0129     8.2168    12.6758    13.4645 
   H  77   12.7007    11.9041     9.2392     8.4430    12.8044    13.5990 
   H  78   11.8900    11.1070     8.5062     7.7376    11.7837    12.5794 
   H  79   11.1044    10.3273     7.7563     7.0018    10.9552    11.7496 
   H  80   10.7297     9.9414     7.3178     6.5404    10.6892    11.4863 
   H  81   10.0521     9.2660     6.6547     5.8839     9.9949    10.7918 
   H  82    6.5313     7.3282     9.9948    10.7918     6.6546     5.8839 
   H  83   11.3585    10.5637     7.9079     7.1157    11.6235    12.4060 
   H  84    8.2552     9.0238    11.6235    12.4061     7.9079     7.1158 
   H  85    3.7228     4.5133     7.1689     7.9641     4.1207     3.4423 
   H  86    3.2725     4.0288     6.6293     7.4157     3.9640     3.4017 
   H  87    2.5014     3.2849     5.9330     6.7273     3.0901     2.5289 
   H  88    7.3509     6.5866     4.1207     3.4423     7.1689     7.9641 
   H  89    6.9623     6.2298     3.9640     3.4017     6.6293     7.4157 
   H  90    6.1656     5.4165     3.0901     2.5289     5.9330     6.7273 
   H  91   10.0602     9.2748     6.6668     5.8976    10.4621    11.2259 
   H  92    7.2261     7.9536    10.4621    11.2260     6.6668     5.8977 
   H  93    8.5627     7.7698     5.1262     4.3417     8.8895     9.6620 
   H  94    5.6129     6.3492     8.8895     9.6620     5.1262     4.3417 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7971     0.0000 
   H  57    7.0108     6.2331     0.0000 
   H  58    6.2331     5.4610     0.7971     0.0000 
   H  59    1.4516     1.6889     6.9282     6.1311     0.0000 
   H  60    1.6889     2.2064     7.7253     6.9282     0.7971     0.0000 
   H  61    6.9282     6.1311     1.4516     1.6889     7.1459     7.9280 
   H  62    7.7253     6.9282     1.6889     2.2064     7.9280     8.7128 
   H  63   14.5951    13.7998     7.7227     8.5182    14.6429    15.4395 
   H  64   14.8992    14.1081     7.9397     8.7362    14.8646    15.6615 
   H  65   14.0893    13.3009     7.1080     7.9028    14.0252    14.8217 
   H  66   13.3535    12.5565     6.6994     7.4745    13.5221    14.3136 
   H  67   14.2053    13.4087     7.5761     8.3507    14.3910    15.1816 
   H  68   14.4319    13.6352     7.6366     8.4270    14.5315    15.3266 
   H  69   13.5970    12.8106     6.6040     7.3970    13.5130    14.3091 
   H  70   12.8017    12.0194     5.7945     6.5825    12.6819    13.4770 
   H  71   12.4465    11.6559     5.4934     6.2904    12.4212    13.2183 
   H  72    7.7227     8.5182    14.5951    13.7998     7.6941     6.9037 
   H  73    7.9397     8.7362    14.8992    14.1081     8.0637     7.2885 
   H  74    7.1080     7.9028    14.0893    13.3009     7.2995     6.5369 
   H  75    6.6994     7.4745    13.3535    12.5565     6.4269     5.6303 
   H  76    7.5761     8.3507    14.2053    13.4087     7.2833     6.4878 
   H  77    7.6366     8.4270    14.4319    13.6352     7.5093     6.7136 
   H  78    6.6040     7.3970    13.5970    12.8106     6.8444     6.0929 
   H  79    5.7945     6.5825    12.8017    12.0194     6.1306     5.4048 
   H  80    5.4934     6.2904    12.4465    11.6559     5.6357     4.8734 
   H  81    4.7998     5.5966    11.7654    10.9763     4.9904     4.2428 
   H  82   11.7654    10.9763     4.7998     5.5966    11.7267    12.5237 
   H  83    6.6082     7.3612    13.0864    12.2911     6.1882     5.3995 
   H  84   13.0865    12.2912     6.6083     7.3613    13.3262    14.1121 
   H  85    9.0313     8.2553     2.0228     2.8003     8.8972     9.6930 
   H  86    8.5939     7.8377     1.7577     2.4188     8.3407     9.1309 
   H  87    7.8261     7.0577     0.8859     1.5993     7.6598     8.4552 
   H  88    2.0228     2.8003     9.0313     8.2553     2.7298     2.2545 
   H  89    1.7577     2.4188     8.5939     7.8377     2.8867     2.6367 
   H  90    0.8859     1.5993     7.8261     7.0577     2.0775     1.9808 
   H  91    5.7093     6.3937    11.7723    10.9836     5.0066     4.2618 
   H  92   11.7724    10.9837     5.7094     6.3937    12.1275    12.8997 
   H  93    4.0921     4.7741    10.2878     9.4936     3.4289     2.6629 
   H  94   10.2878     9.4936     4.0921     4.7741    10.5728    11.3523 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7971     0.0000 
   H  63    7.6941     6.9037     0.0000 
   H  64    8.0637     7.2885     0.8768     0.0000 
   H  65    7.2995     6.5369     1.2400     0.8768     0.0000 
   H  66    6.4269     5.6303     1.6640     2.4531     2.2910     0.0000 
   H  67    7.2833     6.4878     1.4142     2.2910     2.4531     0.8768 
   H  68    7.5093     6.7136     0.5374     1.4142     1.6640     1.2400 
   H  69    6.8444     6.0929     1.6640     1.4142     0.5374     2.3532 
   H  70    6.1306     5.4048     2.4531     2.2910     1.4142     2.6924 
   H  71    5.6357     4.8734     2.2910     2.4531     1.6640     2.0000 
   H  72   14.6429    15.4395    22.2747    22.5336    21.7025    21.0698 
   H  73   14.8646    15.6615    22.5336    22.8232    22.0031    21.2850 
   H  74   14.0252    14.8217    21.7025    22.0031    21.1876    20.4409 
   H  75   13.5221    14.3136    21.0698    21.2850    20.4409    19.9310 
   H  76   14.3910    15.1816    21.9248    22.1318    21.2850    20.7958 
   H  77   14.5315    15.3266    22.1318    22.3712    21.5339    20.9548 
   H  78   13.5130    14.3091    21.1950    21.5027    20.6902    19.9249 
   H  79   12.6819    13.4770    20.3703    20.6902    19.8832    19.0855 
   H  80   12.4212    13.2183    20.0836    20.3703    19.5500    18.8451 
   H  81   11.7267    12.5237    19.3928    19.6843    18.8663    18.1497 
   H  82    4.9904     4.2428     2.9814     3.1408     2.3258     2.4697 
   H  83   13.3261    14.1121    20.8091    20.9984    20.1473    19.7099 
   H  84    6.1882     5.3995     2.3258     3.1408     2.9814     0.6981 
   H  85    2.7298     2.2545     5.8449     5.9822     5.1323     5.0339 
   H  86    2.8867     2.6367     6.5841     6.6486     5.7816     5.8681 
   H  87    2.0775     1.9808     7.0686     7.2216     6.3723     6.1753 
   H  88    8.8972     9.6930    16.5831    16.9039    16.0996    15.3089 
   H  89    8.3407     9.1309    16.0343    16.3894    15.6012    14.7158 
   H  90    7.6598     8.4552    15.3484    15.6766    14.8764    14.0693 
   H  91   12.1274    12.8997    19.4823    19.6332    18.7738    18.4464 
   H  92    5.0066     4.2619     3.8896     4.6469     4.3138     2.2268 
   H  93   10.5728    11.3523    18.0100    18.1934    17.3418    16.9302 
   H  94    3.4289     2.6629     4.6614     5.2400     4.6614     3.1623 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    2.6924     2.0000     0.0000 
   H  70    3.2400     2.6924     0.8768     0.0000 
   H  71    2.6924     2.3532     1.2400     0.8768     0.0000 
   H  72   21.9248    22.1318    21.1950    20.3703    20.0836     0.0000 
   H  73   22.1318    22.3712    21.5027    20.6902    20.3703     0.8768 
   H  74   21.2850    21.5339    20.6902    19.8832    19.5500     1.2400 
   H  75   20.7958    20.9548    19.9249    19.0855    18.8451     1.6640 
   H  76   21.6617    21.8144    20.7673    19.9249    19.6947     1.4142 
   H  77   21.8144    22.0010    21.0223    20.1905    19.9249     0.5374 
   H  78   20.7673    21.0223    20.1949    19.3915    19.0498     1.6640 
   H  79   19.9249    20.1905    19.3915    18.5948    18.2382     2.4531 
   H  80   19.6947    19.9249    19.0498    18.2382    17.9174     2.2910 
   H  81   18.9986    19.2317    18.3675    17.5587    17.2313     2.9814 
   H  82    3.2488     3.0084     1.8543     1.2096     0.6981    19.3928 
   H  83   20.5791    20.7106    19.6269    18.7797    18.5679     2.3257 
   H  84    1.2096     1.8543     3.0084     3.2488     2.4697    20.8092 
   H  85    5.8979     5.8248     4.6165     3.7877     3.5670    16.5831 
   H  86    6.7240     6.6020     5.2519     4.3915     4.2931    16.0344 
   H  87    7.0484     7.0275     5.8557     5.0223     4.7998    15.3484 
   H  88   16.1527    16.4065    15.6104    14.8195    14.4525     5.8449 
   H  89   15.5490    15.8368    15.1229    14.3515    13.9447     6.5841 
   H  90   14.9128    15.1688    14.3904    13.6058    13.2263     7.0686 
   H  91   19.3204    19.4088    18.2479    17.3913    17.2207     3.8896 
   H  92    2.8184     3.4536     4.1880     4.1273     3.2512    19.4824 
   H  93   17.8015    17.9180    16.8211    15.9739    15.7647     4.6614 
   H  94    3.9660     4.3563     4.3563     3.9660     3.1623    18.0100 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    0.8768     0.0000 
   H  75    2.4531     2.2910     0.0000 
   H  76    2.2910     2.4531     0.8768     0.0000 
   H  77    1.4142     1.6640     1.2400     0.8768     0.0000 
   H  78    1.4142     0.5374     2.3532     2.6924     2.0000     0.0000 
   H  79    2.2910     1.4142     2.6924     3.2400     2.6924     0.8768 
   H  80    2.4531     1.6640     2.0000     2.6924     2.3532     1.2400 
   H  81    3.1408     2.3258     2.4697     3.2488     3.0084     1.8543 
   H  82   19.6843    18.8663    18.1497    18.9986    19.2317    18.3675 
   H  83    3.1407     2.9813     0.6980     1.2096     1.8543     3.0083 
   H  84   20.9984    20.1474    19.7100    20.5791    20.7107    19.6269 
   H  85   16.9039    16.0996    15.3089    16.1527    16.4065    15.6104 
   H  86   16.3894    15.6012    14.7158    15.5490    15.8368    15.1229 
   H  87   15.6766    14.8764    14.0693    14.9128    15.1688    14.3904 
   H  88    5.9822     5.1323     5.0339     5.8979     5.8248     4.6165 
   H  89    6.6487     5.7817     5.8682     6.7241     6.6021     5.2519 
   H  90    7.2216     6.3723     6.1753     7.0484     7.0275     5.8557 
   H  91    4.6468     4.3137     2.2268     2.8184     3.4536     4.1879 
   H  92   19.6333    18.7739    18.4465    19.3205    19.4089    18.2479 
   H  93    5.2400     4.6614     3.1623     3.9660     4.3563     4.3563 
   H  94   18.1934    17.3418    16.9302    17.8015    17.9180    16.8211 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    0.8768     0.0000 
   H  81    1.2096     0.6981     0.0000 
   H  82   17.5587    17.2313    16.5462     0.0000 
   H  83    3.2487     2.4696     2.8059    17.8707     0.0000 
   H  84   18.7798    18.5679    17.8708     2.8060    19.5115     0.0000 
   H  85   14.8195    14.4525    13.7745     2.8694    15.0165     5.0926 
   H  86   14.3516    13.9447    13.2762     3.6055    14.3967     5.9543 
   H  87   13.6058    13.2263    12.5508     4.1017    13.7768     6.1647 
   H  88    3.7877     3.5670     2.8694    13.7745     5.0925    15.0165 
   H  89    4.3916     4.2932     3.6056    13.2762     5.9543    14.3967 
   H  90    5.0223     4.7998     4.1017    12.5508     6.1647    13.7769 
   H  91    4.1272     3.2512     3.2400    16.5227     1.6200    18.2848 
   H  92   17.3914    17.2208    16.5227     3.2401    18.2848     1.6200 
   H  93    3.9660     3.1623     2.8059    15.0673     2.8059    16.7477 
   H  94   15.9739    15.7647    15.0673     2.8059    16.7476     2.8059 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    0.8768     0.0000 
   H  87    1.2399     0.8768     0.0000 
   H  88   11.0527    10.6151     9.8489     0.0000 
   H  89   10.6151    10.2341     9.4370     0.8769     0.0000 
   H  90    9.8489     9.4370     8.6553     1.2399     0.8768     0.0000 
   H  91   13.6563    13.0000    12.4210     4.6036     5.4752     5.4574 
   H  92    4.6037     5.4752     5.4575    13.6564    13.0000    12.4210 
   H  93   12.2113    11.5916    10.9718     3.1580     4.0017     3.8839 
   H  94    3.1580     4.0016     3.8839    12.2113    11.5915    10.9718 

              H  91      H  92      H  93      H  94
              --------------------------------------------
   H  91    0.0000 
   H  92   17.1236     0.0000 
   H  93    1.6199    15.5562     0.0000 
   H  94   15.5561     1.6200    14.0006     0.0000 



ATOMIC CHARGES
  Br   1    0.0000000000
  Br   2    0.0000000000
   O   3   -0.4111971810
   O   4   -0.4111971810
   O   5   -0.2258196856
   O   6   -0.2258196856
   N   7   -0.3830236391
   N   8   -0.3830236391
   N   9   -0.2701515016
   N  10   -0.2701515016
   C  11   -0.0530562604
   C  12   -0.0530562604
   C  13   -0.0530080251
   C  14   -0.0530080251
   C  15   -0.0516353743
   C  16   -0.0516353743
   C  17   -0.0370531387
   C  18   -0.0370531387
   C  19    0.0175042327
   C  20    0.0175042327
   C  21    0.1489048238
   C  22    0.1489048238
   C  23    0.0811554779
   C  24    0.0811554779
   C  25    0.0811554779
   C  26    0.0811554779
   C  27    0.0811554779
   C  28    0.0811554779
   C  29    0.0460302098
   C  30    0.0460302098
   C  31    0.0038572084
   C  32    0.0038572084
   C  33    0.1392635952
   C  34    0.1392635952
   C  35    0.4079423950
   C  36    0.4079423950
   C  37    0.0062942276
   C  38    0.0062942276
   C  39   -0.0522810944
   C  40   -0.0522810944
   C  41   -0.0187536099
   C  42   -0.0187536099
   H  43    0.0265284550
   H  44    0.0265284550
   H  45    0.0265284550
   H  46    0.0265284550
   H  47    0.0265290713
   H  48    0.0265290713
   H  49    0.0265290713
   H  50    0.0265290713
   H  51    0.0265769418
   H  52    0.0265769418
   H  53    0.0265769418
   H  54    0.0265769418
   H  55    0.0280363375
   H  56    0.0280363375
   H  57    0.0280363375
   H  58    0.0280363375
   H  59    0.0465349519
   H  60    0.0465349519
   H  61    0.0465349519
   H  62    0.0465349519
   H  63    0.0931119138
   H  64    0.0931119138
   H  65    0.0931119138
   H  66    0.0931119138
   H  67    0.0931119138
   H  68    0.0931119138
   H  69    0.0931119138
   H  70    0.0931119138
   H  71    0.0931119138
   H  72    0.0931119138
   H  73    0.0931119138
   H  74    0.0931119138
   H  75    0.0931119138
   H  76    0.0931119138
   H  77    0.0931119138
   H  78    0.0931119138
   H  79    0.0931119138
   H  80    0.0931119138
   H  81    0.0718362604
   H  82    0.0718362604
   H  83    0.0681094751
   H  84    0.0681094751
   H  85    0.0429500248
   H  86    0.0429500248
   H  87    0.0429500248
   H  88    0.0429500248
   H  89    0.0429500248
   H  90    0.0429500248
   H  91    0.0620750239
   H  92    0.0620750239
   H  93    0.0654268106
   H  94    0.0654268106


BOND ANGLES
  33    3   35  Car   O3   C2    119.998
  34    4   36  Car   O3   C2    120.001
  21    7   26  Car  Npl   C3    179.974
  21    7   27  Car  Npl   C3     90.000
  21    7   28  Car  Npl   C3     90.000
  26    7   27   C3  Npl   C3     90.000
  26    7   28   C3  Npl   C3     90.000
  27    7   28   C3  Npl   C3    179.974
  22    8   23  Car  Npl   C3    179.974
  22    8   24  Car  Npl   C3     90.000
  22    8   25  Car  Npl   C3     90.000
  23    8   24   C3  Npl   C3     90.000
  23    8   25   C3  Npl   C3     90.000
  24    8   25   C3  Npl   C3    179.974
  20    9   35   C3  Nam   C2    120.001
  20    9   37   C3  Nam   C3    120.001
  35    9   37   C2  Nam   C3    119.999
  19   10   36   C3  Nam   C2    119.998
  19   10   38   C3  Nam   C3    120.001
  36   10   38   C2  Nam   C3    120.001
  12   11   13   C3   C3   C3    119.998
  12   11   45   C3   C3   HC     79.998
  12   11   46   C3   C3   HC    160.007
  13   11   45   C3   C3   HC    160.004
  13   11   46   C3   C3   HC     79.995
  45   11   46   HC   C3   HC     80.009
  11   12   14   C3   C3   C3    119.998
  11   12   43   C3   C3   HC     79.998
  11   12   44   C3   C3   HC    160.005
  14   12   43   C3   C3   HC    160.004
  14   12   44   C3   C3   HC     79.997
  43   12   44   HC   C3   HC     80.007
  11   13   15   C3   C3   C3    120.001
  11   13   47   C3   C3   HC    159.996
  11   13   48   C3   C3   HC     79.997
  15   13   47   C3   C3   HC     80.004
  15   13   48   C3   C3   HC    160.002
  47   13   48   HC   C3   HC     79.999
  12   14   16   C3   C3   C3    120.001
  12   14   49   C3   C3   HC    159.996
  12   14   50   C3   C3   HC     79.997
  16   14   49   C3   C3   HC     80.004
  16   14   50   C3   C3   HC    160.002
  49   14   50   HC   C3   HC     79.999
  13   15   17   C3   C3   C3    120.001
  13   15   51   C3   C3   HC     79.995
  13   15   52   C3   C3   HC    160.002
  17   15   51   C3   C3   HC    160.004
  17   15   52   C3   C3   HC     79.997
  51   15   52   HC   C3   HC     80.007
  14   16   18   C3   C3   C3    120.001
  14   16   53   C3   C3   HC     80.004
  14   16   54   C3   C3   HC    160.002
  18   16   53   C3   C3   HC    159.996
  18   16   54   C3   C3   HC     79.997
  53   16   54   HC   C3   HC     79.999
  15   17   20   C3   C3   C3    120.001
  15   17   55   C3   C3   HC    159.996
  15   17   56   C3   C3   HC     79.997
  20   17   55   C3   C3   HC     80.004
  20   17   56   C3   C3   HC    160.002
  55   17   56   HC   C3   HC     79.999
  16   18   19   C3   C3   C3    120.001
  16   18   57   C3   C3   HC    159.996
  16   18   58   C3   C3   HC     79.997
  19   18   57   C3   C3   HC     80.004
  19   18   58   C3   C3   HC    160.002
  57   18   58   HC   C3   HC     79.999
  10   19   18  Nam   C3   C3    120.001
  10   19   61  Nam   C3   HC    159.996
  10   19   62  Nam   C3   HC     79.997
  18   19   61   C3   C3   HC     80.004
  18   19   62   C3   C3   HC    160.002
  61   19   62   HC   C3   HC     79.999
   9   20   17  Nam   C3   C3    120.001
   9   20   59  Nam   C3   HC    159.996
   9   20   60  Nam   C3   HC     79.997
  17   20   59   C3   C3   HC     80.004
  17   20   60   C3   C3   HC    160.002
  59   20   60   HC   C3   HC     79.999
   7   21   30  Npl  Car  Car    120.001
   7   21   31  Npl  Car  Car    120.001
  30   21   31  Car  Car  Car    119.999
   8   22   29  Npl  Car  Car    120.001
   8   22   32  Npl  Car  Car    120.001
  29   22   32  Car  Car  Car    119.999
   8   23   63  Npl   C3   HC     90.000
   8   23   64  Npl   C3   HC    179.974
   8   23   65  Npl   C3   HC     90.000
  63   23   64   HC   C3   HC     90.000
  63   23   65   HC   C3   HC    179.974
  64   23   65   HC   C3   HC     90.000
   8   24   66  Npl   C3   HC     90.000
   8   24   67  Npl   C3   HC    179.974
   8   24   68  Npl   C3   HC     90.000
  66   24   67   HC   C3   HC     90.000
  66   24   68   HC   C3   HC    179.974
  67   24   68   HC   C3   HC     90.000
   8   25   69  Npl   C3   HC     90.000
   8   25   70  Npl   C3   HC    179.974
   8   25   71  Npl   C3   HC     90.000
  69   25   70   HC   C3   HC     90.000
  69   25   71   HC   C3   HC    179.974
  70   25   71   HC   C3   HC     90.000
   7   26   72  Npl   C3   HC     90.000
   7   26   73  Npl   C3   HC    179.974
   7   26   74  Npl   C3   HC     90.000
  72   26   73   HC   C3   HC     90.000
  72   26   74   HC   C3   HC    179.974
  73   26   74   HC   C3   HC     90.000
   7   27   75  Npl   C3   HC     90.000
   7   27   76  Npl   C3   HC    179.974
   7   27   77  Npl   C3   HC     90.000
  75   27   76   HC   C3   HC     90.000
  75   27   77   HC   C3   HC    179.974
  76   27   77   HC   C3   HC     90.000
   7   28   78  Npl   C3   HC     90.000
   7   28   79  Npl   C3   HC    179.974
   7   28   80  Npl   C3   HC     90.000
  78   28   79   HC   C3   HC     90.000
  78   28   80   HC   C3   HC    179.974
  79   28   80   HC   C3   HC     90.000
  22   29   34  Car  Car  Car    120.001
  22   29   82  Car  Car   HC    120.002
  34   29   82  Car  Car   HC    119.997
  21   30   33  Car  Car  Car    120.001
  21   30   81  Car  Car   HC    120.002
  33   30   81  Car  Car   HC    119.997
  21   31   39  Car  Car  Car    120.001
  21   31   83  Car  Car   HC    119.998
  39   31   83  Car  Car   HC    120.002
  22   32   40  Car  Car  Car    120.001
  22   32   84  Car  Car   HC    120.002
  40   32   84  Car  Car   HC    119.997
   3   33   30   O3  Car  Car    119.998
   3   33   41   O3  Car  Car    120.001
  30   33   41  Car  Car  Car    120.001
   4   34   29   O3  Car  Car    120.001
   4   34   42   O3  Car  Car    119.999
  29   34   42  Car  Car  Car    120.001
   3   35    5   O3   C2   O2    119.998
   3   35    9   O3   C2  Nam    120.001
   5   35    9   O2   C2  Nam    120.001
   4   36    6   O3   C2   O2    120.001
   4   36   10   O3   C2  Nam    119.998
   6   36   10   O2   C2  Nam    120.001
   9   37   88  Nam   C3   HC     89.999
   9   37   89  Nam   C3   HC    179.974
   9   37   90  Nam   C3   HC     90.001
  88   37   89   HC   C3   HC     90.005
  88   37   90   HC   C3   HC    179.974
  89   37   90   HC   C3   HC     89.995
  10   38   85  Nam   C3   HC     89.999
  10   38   86  Nam   C3   HC    179.974
  10   38   87  Nam   C3   HC     90.001
  85   38   86   HC   C3   HC     90.000
  85   38   87   HC   C3   HC    179.974
  86   38   87   HC   C3   HC     90.000
  31   39   41  Car  Car  Car    120.001
  31   39   91  Car  Car   HC    120.002
  41   39   91  Car  Car   HC    119.998
  32   40   42  Car  Car  Car    120.001
  32   40   92  Car  Car   HC    119.997
  42   40   92  Car  Car   HC    120.002
  33   41   39  Car  Car  Car    119.999
  33   41   93  Car  Car   HC    120.001
  39   41   93  Car  Car   HC    120.001
  34   42   40  Car  Car  Car    119.999
  34   42   94  Car  Car   HC    120.001
  40   42   94  Car  Car   HC    120.001


TORSION ANGLES
  35    3   33   30    179.974
  35    3   33   41      0.026
  33    3   35    5      0.026
  33    3   35    9    179.974
  36    4   34   29    179.974
  36    4   34   42      0.026
  34    4   36    6      0.026
  34    4   36   10    179.974
  26    7   21   30    180.000
  26    7   21   31    180.000
  27    7   21   30    179.974
  27    7   21   31      0.026
  28    7   21   30      0.026
  28    7   21   31    179.974
  21    7   26   72    180.000
  21    7   26   73    180.000
  21    7   26   74    180.000
  27    7   26   72      0.026
  27    7   26   73    180.000
  27    7   26   74    179.974
  28    7   26   72    179.974
  28    7   26   73    180.000
  28    7   26   74      0.026
  21    7   27   75      0.026
  21    7   27   76    180.000
  21    7   27   77    179.974
  26    7   27   75    179.974
  26    7   27   76    180.000
  26    7   27   77      0.026
  28    7   27   75    180.000
  28    7   27   76    180.000
  28    7   27   77    180.000
  21    7   28   78    179.974
  21    7   28   79    180.000
  21    7   28   80      0.026
  26    7   28   78      0.026
  26    7   28   79    180.000
  26    7   28   80    179.974
  27    7   28   78    180.000
  27    7   28   79    180.000
  27    7   28   80    180.000
  23    8   22   29    180.000
  23    8   22   32    180.000
  24    8   22   29    179.974
  24    8   22   32      0.026
  25    8   22   29      0.026
  25    8   22   32    179.974
  22    8   23   63    180.000
  22    8   23   64    180.000
  22    8   23   65    180.000
  24    8   23   63      0.026
  24    8   23   64    180.000
  24    8   23   65    179.974
  25    8   23   63    179.974
  25    8   23   64    180.000
  25    8   23   65      0.026
  22    8   24   66      0.026
  22    8   24   67    180.000
  22    8   24   68    179.974
  23    8   24   66    179.974
  23    8   24   67    180.000
  23    8   24   68      0.026
  25    8   24   66    180.000
  25    8   24   67    180.000
  25    8   24   68    180.000
  22    8   25   69    179.974
  22    8   25   70    180.000
  22    8   25   71      0.026
  23    8   25   69      0.026
  23    8   25   70    180.000
  23    8   25   71    179.974
  24    8   25   69    180.000
  24    8   25   70    180.000
  24    8   25   71    180.000
  35    9   20   17    179.974
  35    9   20   59      0.026
  35    9   20   60      0.026
  37    9   20   17      0.026
  37    9   20   59    179.974
  37    9   20   60    179.974
  20    9   35    3    179.974
  20    9   35    5      0.026
  37    9   35    3      0.026
  37    9   35    5    179.974
  20    9   37   88    179.974
  20    9   37   89      0.026
  20    9   37   90      0.026
  35    9   37   88      0.026
  35    9   37   89    179.974
  35    9   37   90    179.974
  36   10   19   18    179.974
  36   10   19   61      0.026
  36   10   19   62      0.026
  38   10   19   18      0.026
  38   10   19   61    179.974
  38   10   19   62    179.974
  19   10   36    4    179.974
  19   10   36    6      0.026
  38   10   36    4      0.026
  38   10   36    6    179.974
  19   10   38   85    179.974
  19   10   38   86    179.974
  19   10   38   87      0.026
  36   10   38   85      0.026
  36   10   38   86      0.026
  36   10   38   87    179.974
  13   11   12   14    179.974
  13   11   12   43      0.026
  13   11   12   44      0.026
  45   11   12   14      0.026
  45   11   12   43    179.974
  45   11   12   44    179.974
  46   11   12   14      0.026
  46   11   12   43    179.974
  46   11   12   44    179.974
  12   11   13   15    179.974
  12   11   13   47      0.026
  12   11   13   48      0.026
  45   11   13   15      0.026
  45   11   13   47    179.974
  45   11   13   48    179.974
  46   11   13   15      0.026
  46   11   13   47    179.974
  46   11   13   48    179.974
  11   12   14   16    179.974
  11   12   14   49      0.026
  11   12   14   50      0.026
  43   12   14   16      0.026
  43   12   14   49    179.974
  43   12   14   50    179.974
  44   12   14   16      0.026
  44   12   14   49    179.974
  44   12   14   50    179.974
  11   13   15   17    179.974
  11   13   15   51      0.026
  11   13   15   52      0.026
  47   13   15   17      0.026
  47   13   15   51    179.974
  47   13   15   52    179.974
  48   13   15   17      0.026
  48   13   15   51    179.974
  48   13   15   52    179.974
  12   14   16   18    179.974
  12   14   16   53      0.026
  12   14   16   54      0.026
  49   14   16   18      0.026
  49   14   16   53    179.974
  49   14   16   54    179.974
  50   14   16   18      0.026
  50   14   16   53    179.974
  50   14   16   54    179.974
  13   15   17   20    179.974
  13   15   17   55      0.026
  13   15   17   56      0.026
  51   15   17   20      0.026
  51   15   17   55    179.974
  51   15   17   56    179.974
  52   15   17   20      0.026
  52   15   17   55    179.974
  52   15   17   56    179.974
  14   16   18   19    179.974
  14   16   18   57      0.026
  14   16   18   58      0.026
  53   16   18   19      0.026
  53   16   18   57    179.974
  53   16   18   58    179.974
  54   16   18   19      0.026
  54   16   18   57    179.974
  54   16   18   58    179.974
  15   17   20    9    179.974
  15   17   20   59      0.026
  15   17   20   60      0.026
  55   17   20    9      0.026
  55   17   20   59    179.974
  55   17   20   60    179.974
  56   17   20    9      0.026
  56   17   20   59    179.974
  56   17   20   60    179.974
  16   18   19   10    179.974
  16   18   19   61      0.026
  16   18   19   62      0.026
  57   18   19   10      0.026
  57   18   19   61    179.974
  57   18   19   62    179.974
  58   18   19   10      0.026
  58   18   19   61    179.974
  58   18   19   62    179.974
   7   21   30   33    179.974
   7   21   30   81      0.026
  31   21   30   33      0.026
  31   21   30   81    179.974
   7   21   31   39    179.974
   7   21   31   83      0.026
  30   21   31   39      0.026
  30   21   31   83    179.974
   8   22   29   34    179.974
   8   22   29   82      0.026
  32   22   29   34      0.026
  32   22   29   82    179.974
   8   22   32   40    179.974
   8   22   32   84      0.026
  29   22   32   40      0.026
  29   22   32   84    179.974
  22   29   34    4    179.974
  22   29   34   42      0.026
  82   29   34    4      0.026
  82   29   34   42    179.974
  21   30   33    3    179.974
  21   30   33   41      0.026
  81   30   33    3      0.026
  81   30   33   41    179.974
  21   31   39   41      0.026
  21   31   39   91    179.974
  83   31   39   41    179.974
  83   31   39   91      0.026
  22   32   40   42      0.026
  22   32   40   92    179.974
  84   32   40   42    179.974
  84   32   40   92      0.026
   3   33   41   39    179.974
   3   33   41   93      0.026
  30   33   41   39      0.026
  30   33   41   93    179.974
   4   34   42   40    179.974
   4   34   42   94      0.026
  29   34   42   40      0.026
  29   34   42   94    179.974
  31   39   41   33      0.026
  31   39   41   93    179.974
  91   39   41   33    179.974
  91   39   41   93      0.026
  32   40   42   34      0.026
  32   40   42   94    179.974
  92   40   42   34    179.974
  92   40   42   94      0.026