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tetrasodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonato-phenyl]vinyl]benzenesulfonate
tetrasodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfonato-phenyl]vinyl]benzenesulfonate ID: AN-17454
CAS:16470-24-9
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)([O-])c1c(Nc2nc(N(CCO)CCO)nc(n2)Nc2ccc(S(=O)(=O)[O-])cc2)ccc(c1)C=Cc1cc(S(=O)(=O)[O-])c(Nc2nc(N(CCO)CCO)nc(n2)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].[Na+]	61837
FORMULA: C40H40N12Na4O16S4
MASS: 1165.0355
EXACT MASS: 1164.1158844
INTERATOMIC DISTANCES

              S   1      S   2      S   3      S   4     Na   5     Na   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    7.8102     0.0000 
   S   3    9.1651    10.4403     0.0000 
   S   4   12.7671     9.1651    19.1572     0.0000 
  Na   5    1.7320     8.8882    10.8166    12.5299     0.0000 
  Na   6    8.8882     1.7321     9.8488    10.5357    10.1489     0.0000 
  Na   7   10.8167    11.2695     1.7321    20.2238    12.4900    10.4403 
  Na   8   14.4222    10.8166    20.8806     1.7321    14.1068    12.1244 
   O   9    7.9373    12.5300     4.5826    20.0749     9.1652    12.5300 
   O  10    6.2450    12.7672     7.5498    19.0000     6.9282    13.2287 
   O  11    5.2915     6.2450    13.1148     7.5498     5.0000     7.9373 
   O  12    8.7177     7.9372    16.3707     4.5826     8.1853     9.6437 
   O  13    1.0000     8.7178     9.8489    13.1148     1.0000     9.8488 
   O  14    8.7178     1.0000    10.5830     9.5393     9.8489     1.0001 
   O  15    1.0000     8.3023     8.4347    13.7203     2.3942     9.2301 
   O  16    1.0000     7.4210     9.9427    11.8216     1.5060     8.6489 
   O  17    8.3023     1.0000    11.4361     8.2267     9.2302     2.3942 
   O  18    7.4210     1.0000     9.4454    10.1153     8.6489     1.5060 
   O  19   10.1489    11.2695     1.0001    20.0749    11.7899    10.5830 
   O  20   13.4535    10.1488    20.0748     1.0000    13.1148    11.5326 
   O  21    9.0297    11.0510     1.0000    19.5854    10.6209    10.5761 
   O  22    9.4055     9.8932     1.0000    18.7726    11.0993     9.1729 
   O  23   12.0394     9.0297    18.7726     1.0000    11.7139    10.5009 
   O  24   13.5296     9.4055    19.5854     1.0000    13.3710    10.6646 
   N  25    5.2915    10.5357     5.2915    17.5784     6.5575    10.8166 
   N  26    7.5498     5.2915    14.1774     5.2915     7.5499     7.0000 
   N  27    2.0000     7.9373     7.2111    14.1774     3.6056     8.6602 
   N  28    7.9372     2.0000    12.1243     7.2111     8.6602     3.6056 
   N  29    3.6055     9.1651     6.0828    15.8745     5.0000     9.6436 
   N  30    7.5498     3.6055    13.0766     6.0828     7.9372     5.2915 
   N  31    5.0001     9.0001     4.3589    16.5227     6.5575     9.1651 
   N  32    9.0000     5.0000    14.7986     4.3589     9.1651     6.5575 
   N  33    3.6056     7.5499     5.5677    14.7986     5.2915     7.9372 
   N  34    9.1651     3.6055    13.8564     5.5677     9.6437     5.0001 
   N  35    5.2915     7.5498     4.0000    15.5884     7.0000     7.5498 
   N  36   10.5356     5.2915    15.5884     4.0000    10.8166     6.5575 
   C  37    6.2450    11.0000     4.5826    18.3575     7.5498    11.1355 
   C  38    5.1962    11.1356     6.2450    17.7764     6.2450    11.5325 
   C  39    6.5574     5.1961    13.4535     6.2450     6.5574     6.9282 
   C  40    8.1853     6.2450    15.1327     4.5826     8.0000     7.9373 
   C  41    4.5826     9.5395     5.1961    16.6433     6.0000     9.8489 
   C  42    8.0000     4.5826    14.0000     5.1961     8.1854     6.2450 
   C  43    1.7321     7.0000     7.5498    13.2288     3.4641     7.8102 
   C  44    7.0000     1.7320    11.2694     7.9372     7.8102     3.4641 
   C  45    1.0000     6.9282     8.5440    12.4899     2.6457     7.9372 
   C  46    6.9282     1.0000    10.3923     8.8881     7.9373     2.6458 
   C  47    2.6457     5.1962     8.5440    11.3578     4.0000     6.2450 
   C  48    5.1961     2.6458     9.6436     9.5394     6.2450     4.0000 
   C  49    7.0000    12.0000     5.0000    19.2872     8.1853    12.1243 
   C  50    6.0828    12.1244     6.5574    18.7350     7.0000    12.4900 
   C  51    6.2449     6.0827    13.7477     6.5575     6.0000     7.8102 
   C  52    7.9372     7.0000    15.3948     5.0000     7.5498     8.7178 
   C  53    1.7320     6.0828     9.0000    11.5325     3.0000     7.2111 
   C  54    6.0827     1.7321     9.5393     9.6437     7.2111     3.0000 
   C  55    3.0000     8.1854     6.2450    14.9332     4.5826     8.7178 
   C  56    8.1853     2.9999    12.9999     6.2450     8.7178     4.5826 
   C  57    2.6458     6.2450     6.9999    13.0767     4.3589     6.9282 
   C  58    6.2450     2.6457    11.3578     7.8102     6.9282     4.3589 
   C  59    3.0000     5.2915     7.5498    12.1655     4.5826     6.0827 
   C  60    5.2915     3.0000    10.5830     8.6602     6.0828     4.5826 
   C  61    3.4641     4.3589     9.1651    10.4403     4.5826     5.5678 
   C  62    4.3589     3.4641     8.8881    10.3923     5.5678     4.5826 
   C  63    4.5826     8.0000     4.5826    15.6204     6.2450     8.1853 
   C  64    9.5394     4.5826    14.7309     4.5826     9.8489     6.0000 
   C  65    6.2450     8.1854     2.9999    16.4621     7.9373     8.0000 
   C  66   10.9999     6.2449    16.4620     3.0000    11.1355     7.5498 
   C  67    7.0000     7.9373     2.6457    16.5227     8.7178     7.5498 
   C  68   10.5356     6.5574    16.5226     2.6458    10.5356     8.0000 
   C  69    6.5575     9.1652     2.6457    17.3205     8.1854     9.0000 
   C  70   12.0000     7.0000    17.3205     2.6457    12.1244     8.1854 
   C  71    8.1854     9.6437     1.0000    18.2483     9.8489     9.1651 
   C  72   12.1243     8.1853    18.2483     1.0000    12.0000     9.5394 
   C  73    7.9373     8.7178     1.7320    17.4356     9.6437     8.1853 
   C  74   11.1355     7.5498    17.4356     1.7320    11.0000     9.0001 
   C  75    7.5499     9.8489     1.7320    18.1934     9.1651     9.5393 
   C  76   12.5299     7.9372    18.1934     1.7320    12.5300     9.1652 
   H  77    6.7558    11.1244     4.0522    18.6950     8.1090    11.1641 
   H  78    5.9981    10.4196     4.2191    17.9029     7.3968    10.5277 
   H  79    4.5869    10.5972     6.3409    17.1572     5.6837    11.0469 
   H  80    5.0180    11.3520     6.8637    17.7115     5.9216    11.8314 
   H  81    5.9534     5.0181    12.8948     6.8636     6.0148     6.7414 
   H  82    6.6126     4.5868    13.1071     6.3409     6.7706     6.3186 
   H  83    8.5791     5.9981    15.2167     4.2190     8.4843     7.6549 
   H  84    8.7386     6.7558    15.7517     4.0521     8.4843     8.4275 
   H  85    6.5508    11.9080     5.4894    18.9749     7.6679    12.1208 
   H  86    7.3456    12.5844     5.4894    19.7591     8.4394    12.7319 
   H  87    6.2748    11.9452     5.9534    18.8110     7.3136    12.2299 
   H  88    6.7004    12.6741     6.6126    19.3536     7.5914    12.9961 
   H  89    6.3409     6.7003    14.1469     6.6126     5.9239     8.4268 
   H  90    6.8636     6.2747    14.2925     5.9534     6.5860     8.0067 
   H  91    7.3613     6.5507    14.7796     5.4894     7.0406     8.2784 
   H  92    7.6374     7.3455    15.3747     5.4894     7.1379     9.0740 
   H  93    1.8396     6.1648     9.6199    11.0835     2.7431     7.4070 
   H  94    6.1648     1.8397     8.9913    10.2247     7.4070     2.7431 
   H  95    1.7733     8.4158     7.6540    14.3215     3.2069     9.2024 
   H  96    8.4157     1.7732    12.1401     7.4070     9.2024     3.2069 
   H  97    3.1408     6.4222     6.3800    13.5795     4.8708     6.9559 
   H  98    6.4221     3.1407    11.9333     7.2598     6.9559     4.8708 
   H  99    3.6200     4.8399     7.3256    12.1303     5.1927     5.5285 
   H 100    4.8399     3.6200    10.7175     8.6824     5.5285     5.1927 
   H 101    3.5192     4.4726     9.7747     9.9420     4.4187     5.8193 
   H 102    4.4726     3.5192     8.2972    10.9336     5.8193     4.4186 
   H 103    5.2100     6.9343     4.3433    15.0547     6.9386     6.9343 
   H 104   10.9006     5.2100    15.6007     4.3433    11.2554     6.3470 
   H 105    8.4158    13.1486     5.0104    20.6476     9.5825    13.1485 
   H 106    6.8428    13.3748     7.8169    19.6041     7.4715    13.8160 
   H 107    5.2100     6.8428    13.3635     7.8169     4.7206     8.5255 
   H 108    8.6685     8.4157    16.5705     5.0104     8.0177    10.1333 
   H 109    6.9386     7.3542     3.1408    16.0201     8.6686     6.9342 
   H 110    9.9178     6.1987    16.0201     3.1408     9.9179     7.7087 
   H 111    6.1988     9.3864     3.1407    17.3316     7.7823     9.3254 
   H 112   12.3217     6.9386    17.3316     3.1407    12.5174     8.0178 
   H 113    8.4158     8.6686     1.8396    17.5175    10.1333     8.0177 
   H 114   10.9281     7.8169    17.5175     1.8396    10.7035     9.3255 
   H 115    7.8169    10.4482     1.8397    18.7244     9.3864    10.1569 
   H 116   13.1485     8.4157    18.7244     1.8397    13.1485     9.5825 

             Na   7     Na   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
  Na   7    0.0000 
  Na   8   21.9318     0.0000 
   O   9    6.0000    21.7946     0.0000 
   O  10    9.1652    20.6640     3.4641     0.0000 
   O  11   14.5259     9.1652    13.0000    11.5325     0.0000 
   O  12   17.6918     6.0000    16.4621    14.9332     3.4641     0.0000 
   O  13   11.5326    14.7309     8.1854     6.0828     5.5677     8.8881 
   O  14   11.2695    11.1355    13.0001    13.4536     7.2111     8.7178 
   O  15   10.1199    15.3855     6.9579     5.2798     6.2763     9.7118 
   O  16   11.5581    13.4643     8.9213     7.2197     4.3136     7.7252 
   O  17   12.2686     9.8598    13.4357    13.5297     6.0445     7.3217 
   O  18   10.2706    11.7807    11.6398    12.0394     6.5927     8.6251 
   O  19    1.0000    21.7946     5.0000     8.1854    14.1068    17.3494 
   O  20   21.1660     1.0001    20.8806    19.6977     8.1853     5.0000 
   O  21    2.3942    21.3148     3.6524     6.7732    13.2839    16.6110 
   O  22    1.5060    20.4861     5.5372     8.3740    13.0205    16.1886 
   O  23   19.9034     2.3942    19.4872    18.2835     6.7732     3.6524 
   O  24   20.5878     1.5060    20.6942    19.7411     8.3740     5.5372 
   N  25    7.0000    19.2873     2.6458     2.6457    10.3923    13.8564 
   N  26   15.3949     7.0000    14.7987    13.7477     2.6458     2.6457 
   N  27    8.8882    15.8745     6.0828     5.0000     6.9282    10.3923 
   N  28   13.0767     8.8882    13.7477    13.5277     5.0000     6.0828 
   N  29    7.8103    17.5784     4.3590     3.6056     8.6602    12.1243 
   N  30   14.1774     7.8103    14.1774    13.5277     3.6055     4.3589 
   N  31    6.0828    18.2484     3.6055     4.3589     9.6437    13.0767 
   N  32   15.8745     6.0828    15.8745    15.0997     4.3589     3.6055 
   N  33    7.2111    16.5227     5.2915     5.2915     7.9372    11.3578 
   N  34   14.7987     7.2111    15.3949    15.0000     5.2915     5.2915 
   N  35    5.5678    17.3205     5.0001     6.0828     9.1651    12.4899 
   N  36   16.5227     5.5678    17.0587    16.5227     6.0828     5.0000 
   C  37    6.2450    20.0749     1.7321     3.0000    11.2694    14.7309 
   C  38    7.9373    19.4680     3.0000     1.7320    10.4403    13.8924 
   C  39   14.7309     7.9373    13.8924    12.7671     1.7320     3.0000 
   C  40   16.3707     6.2450    15.6205    14.4222     3.0000     1.7320 
   C  41    6.9282    18.3576     3.4641     3.4641     9.5394    13.0000 
   C  42   15.1328     6.9282    14.9333    14.1068     3.4641     3.4641 
   C  43    9.1651    14.9333     6.9282     6.0000     6.0828     9.5394 
   C  44   12.2882     9.6437    12.7672    12.5300     4.5826     6.2450 
   C  45   10.1489    14.1774     7.8103     6.5575     5.1961     8.6602 
   C  46   11.3579    10.5830    12.1244    12.1244     5.2915     7.2111 
   C  47   10.0000    13.0767     8.7178     8.0000     4.5826     7.9372 
   C  48   10.8166    11.2695    10.8166    10.5356     4.3589     7.0000 
   C  49    6.5574    21.0000     1.0001     2.6457    12.1243    15.5884 
   C  50    8.1854    20.4206     2.6458     1.0000    11.3578    14.7986 
   C  51   15.0997     8.1854    13.8564    12.4899     1.0000     2.6458 
   C  52   16.7033     6.5575    15.5885    14.1774     2.6458     1.0000 
   C  53   10.5357    13.2288     8.6603     7.5498     4.3589     7.8102 
   C  54   10.5830    11.3579    11.1355    11.1355     5.1962     7.5499 
   C  55    7.9373    16.6433     5.1962     4.5826     7.8102    11.2694 
   C  56   14.0000     7.9373    14.4222    14.0000     4.5826     5.1962 
   C  57    8.5440    14.7987     7.0000     6.5574     6.2450     9.6437 
   C  58   12.4900     9.5394    12.4900    12.0000     3.6055     5.5677 
   C  59    9.0001    13.8924     7.9373     7.5499     5.5677     8.8881 
   C  60   11.7899    10.3923    11.5326    11.0000     3.4641     6.0000 
   C  61   10.5357    12.1656     9.6437     9.0000     4.0000     7.2111 
   C  62   10.1489    12.1244     9.8489     9.5394     4.5826     7.5498 
   C  63    6.2450    17.3493     4.5826     5.1962     8.8881    12.2882 
   C  64   15.7163     6.2450    16.0935    15.5242     5.1962     4.5826 
   C  65    4.5826    18.1935     4.5826     6.2450    10.1489    13.4536 
   C  66   17.4356     4.5826    17.7764    17.0880     6.2450     4.5826 
   C  67    4.0000    18.2484     5.2915     7.2111    10.5357    13.7477 
   C  68   17.5784     4.3590    17.5784    16.7032     5.5677     3.6055 
   C  69    4.3589    19.0526     3.6056     5.5678    10.8166    14.1774 
   C  70   18.2484     4.0000    18.7351    18.0832     7.2111     5.2915 
   C  71    2.6458    19.9750     4.3589     7.0000    12.1243    15.3948 
   C  72   19.2873     2.6458    19.2873    18.3303     7.0000     4.3589 
   C  73    3.0000    19.1573     5.1962     7.5498    11.5326    14.7309 
   C  74   18.5203     3.4641    18.3576    17.3494     6.0000     3.4641 
   C  75    3.4641    19.9249     3.4641     6.0000    11.7898    15.1327 
   C  76   19.1573     3.0000    19.4680    18.6815     7.5499     5.1962 
   H  77    5.6838    20.4178     1.4156     3.4977    11.6975    15.1523 
   H  78    5.9217    19.6249     2.1829     3.4977    10.9035    14.3570 
   H  79    8.0587    18.8483     3.4977     2.1829     9.8223    13.2758 
   H  80    8.5572    19.3898     3.4978     1.4156    10.3025    13.7358 
   H  81   14.1966     8.5572    13.2759    12.1539     1.4155     3.4977 
   H  82   14.3417     8.0587    13.7359    12.7634     2.1829     3.4977 
   H  83   16.4064     5.9217    15.8796    14.7959     3.4977     2.1829 
   H  84   16.9853     5.6837    16.2237    14.9815     3.4977     1.4155 
   H  85    7.0886    20.6801     1.5968     2.0784    11.7354    15.1973 
   H  86    6.9905    21.4663     1.0812     2.3875    12.5319    15.9941 
   H  87    7.5715    20.5083     2.0783     1.5967    11.5070    14.9627 
   H  88    8.1849    21.0399     2.3875     1.0812    11.9773    15.4171 
   H  89   15.5323     8.1849    14.0806    12.5710     1.0813     2.3874 
   H  90   15.6209     7.5716    14.4674    13.1086     1.5968     2.0783 
   H  91   16.0952     7.0887    14.9783    13.6055     2.0783     1.5968 
   H  92   16.7262     6.9907    15.3874    13.8568     2.3874     1.0813 
   H  93   11.1537    12.7666     9.2024     7.9350     3.7980     7.2598 
   H  94    9.9993    11.9334    10.7566    10.9281     5.7415     8.1660 
   H  95    9.3512    16.0033     6.1648     4.7206     6.9559    10.4108 
   H  96   13.0202     9.0479    13.9630    13.8811     5.6200     6.6018 
   H  97    7.9275    15.3057     6.5242     6.3470     6.8428    10.2247 
   H  98   13.0868     8.9914    12.9439    12.3217     3.2069     4.9563 
   H  99    8.7066    13.8616     8.0775     7.9350     5.8193     9.0478 
   H 100   11.9886    10.4108    11.4143    10.7035     2.9435     5.7152 
   H 101   11.1537    11.6612    10.1334     9.3255     3.3799     6.6109 
   H 102    9.5386    12.6651     9.4184     9.2965     5.1927     8.1660 
   H 103    5.8193    16.7865     5.6200     6.6018     8.7718    12.0509 
   H 104   16.4780     5.8194    17.2327    16.8132     6.6018     5.6200 
   H 105    6.3328    22.3648     0.6200     3.5192    13.5286    16.9925 
   H 106    9.3864    21.2646     3.5192     0.6200    12.1253    15.5159 
   H 107   14.8137     9.3864    13.0386    11.4142     0.6200     3.5191 
   H 108   17.9289     6.3328    16.4926    14.8419     3.5191     0.6200 
   H 109    4.3434    17.7422     5.8809     7.6540    10.1953    13.3500 
   H 110   17.1069     4.8708    16.9978    16.0911     4.9563     3.2069 
   H 111    4.8708    19.0627     3.2069     4.9562    10.6613    14.0593 
   H 112   18.2079     4.3433    18.8936    18.3490     7.6541     5.8809 
   H 113    2.7431    19.2319     5.7415     8.1660    11.8146    14.9527 
   H 114   18.6474     3.5191    18.2835    17.1629     5.7153     2.9436 
   H 115    3.5192    20.4564     2.9436     5.7153    12.2190    15.5892 
   H 116   19.6623     2.7431    20.0580    19.2957     8.1660     5.7415 

              O  13      O  14      O  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    9.6437     0.0000 
   O  15    1.4142     9.1612     0.0000 
   O  16    1.4142     8.3709     2.0000     0.0000 
   O  17    9.1612     1.4142     8.8801     7.8102     0.0000 
   O  18    8.3709     1.4142     7.8102     7.1515     2.0000     0.0000 
   O  19   10.8167    11.3579     9.4028    10.9357    12.2686    10.2706 
   O  20   13.7477    10.5356    14.4215    12.4907     9.2166    11.0928 
   O  21    9.6335    11.2630     8.2268     9.8688    12.0378    10.0668 
   O  22   10.1585     9.9571     8.7526    10.1153    10.8931     8.8933 
   O  23   12.3375     9.5009    13.0075    11.0769     8.1372     9.9426 
   O  24   13.9206     9.6815    14.4672    12.6017     8.4346    10.3819 
   N  25    5.5678    11.1356     4.3137     6.2764    11.3720     9.7304 
   N  26    8.0000     6.0828     8.4768     6.6441     4.6981     5.9940 
   N  27    2.6458     8.7178     1.2393     2.9094     8.6251     7.3218 
   N  28    8.7178     2.6457     8.6251     7.3217     1.2393     2.9093 
   N  29    4.0000     9.8489     2.6593     4.5747     9.9427     8.4347 
   N  30    8.1853     4.3589     8.3740     6.7731     2.9671     4.3813 
   N  31    5.5678     9.5395     4.1642     5.8874     9.8788     8.1494 
   N  32    9.5394     5.5677     9.8787     8.1493     4.1641     5.8873 
   N  33    4.3589     8.1854     2.9671     4.3814     8.3740     6.7732 
   N  34    9.8489     4.0000     9.9427     8.4347     2.6593     4.5747 
   N  35    6.0828     8.0000     4.6981     5.9940     8.4768     6.6441 
   N  36   11.1355     5.5677    11.3719     9.7303     4.3136     6.2763 
   C  37    6.5575    11.5326     5.2798     7.2197    11.8766    10.1463 
   C  38    5.2915    11.7899     4.1962     6.1962    11.9299    10.3769 
   C  39    6.9999     6.0827     7.4915     5.6458     4.7753     5.7616 
   C  40    8.5440     7.0000     9.1426     7.2396     5.5982     6.9757 
   C  41    5.0001    10.1489     3.6524     5.5372    10.3725     8.7414 
   C  42    8.5440     5.2915     8.8801     7.1515     3.8822     5.3785 
   C  43    2.6458     7.8103     1.5060     2.3942     7.6590     6.4296 
   C  44    7.8102     2.6457     7.6590     6.4296     1.5060     2.3942 
   C  45    2.0000     7.8102     1.4142     1.4142     7.4785     6.4863 
   C  46    7.8102     2.0000     7.4785     6.4863     1.4142     1.4142 
   C  47    3.6055     6.0828     3.1196     2.5036     5.7616     4.7753 
   C  48    6.0827     3.6056     5.7616     4.7753     3.1197     2.5036 
   C  49    7.2111    12.5300     6.0120     7.9910    12.8757    11.1452 
   C  50    6.0828    12.7672     5.0868     7.0799    12.9249    11.3555 
   C  51    6.5574     7.0000     7.2196     5.2797     5.7274     6.5723 
   C  52    8.1853     7.8102     8.9212     6.9578     6.4296     7.6590 
   C  53    2.6457     7.0000     2.3942     1.5060     6.5724     5.7275 
   C  54    7.0000     2.6458     6.5723     5.7274     2.3942     1.5060 
   C  55    3.6056     8.8882     2.1918     3.8982     8.9512     7.4750 
   C  56    8.8881     3.6055     8.9512     7.4749     2.1917     3.8982 
   C  57    3.6056     7.0000     2.5036     3.1197     6.9757     5.5982 
   C  58    7.0000     3.6055     6.9757     5.5982     2.5036     3.1196 
   C  59    4.0000     6.0828     3.1623     3.1623     5.9940     4.6981 
   C  60    6.0828     4.0000     5.9940     4.6981     3.1623     3.1623 
   C  61    4.3589     5.2915     4.0576     3.0880     4.8440     4.0664 
   C  62    5.2915     4.3589     4.8439     4.0664     4.0576     3.0880 
   C  63    5.2915     8.5440     3.8822     5.3785     8.8801     7.1515 
   C  64   10.1489     5.0000    10.3725     8.7413     3.6523     5.5371 
   C  65    7.0000     8.5441     5.5982     6.9757     9.1427     7.2396 
   C  66   11.5325     6.5574    11.8765    10.1462     5.2797     7.2196 
   C  67    7.8103     8.1854     6.4296     7.6590     8.9213     6.9579 
   C  68   10.9999     6.9999    11.4477     9.6409     5.6458     7.4915 
   C  69    7.2111     9.5394     5.7972     7.3752    10.1154     8.2268 
   C  70   12.5300     7.2111    12.8757    11.1452     6.0120     7.9910 
   C  71    8.8882     9.8489     7.4750     8.9512    10.6326     8.6572 
   C  72   12.5299     8.5440    13.0582    11.2019     7.2396     9.1426 
   C  73    8.7178     8.8882     7.3218     8.6251     9.7119     7.7253 
   C  74   11.5326     8.0000    12.0741    10.2086     6.6441     8.4768 
   C  75    8.1854    10.1489     6.7732     8.3740    10.8191     8.8853 
   C  76   13.0000     8.1853    13.4356    11.6397     6.9578     8.9212 
   H  77    7.1127    11.6105     5.8068     7.7177    12.0251    10.2422 
   H  78    6.3975    10.9370     5.0646     6.9502    11.3059     9.5558 
   H  79    4.7175    11.2732     3.5872     5.5866    11.3755     9.8591 
   H  80    5.0015    12.0430     4.0265     6.0124    12.1146    10.6288 
   H  81    6.4209     5.9495     6.8809     5.0537     4.7123     5.4915 
   H  82    7.1338     5.4657     7.5117     5.7468     4.1554     5.1779 
   H  83    8.9870     6.6941     9.5191     7.6544     5.2813     6.7868 
   H  84    9.0636     7.4737     9.7043     7.7817     6.0630     7.5182 
   H  85    6.7054    12.4800     5.5546     7.5480    12.7588    11.0821 
   H  86    7.4838    13.1270     6.3486     8.3433    13.4518    11.7382 
   H  87    6.3670    12.5508     5.2749     7.2748    12.7736    11.1450 
   H  88    6.6843    13.2985     5.7053     7.6968    13.4873    11.8895 
   H  89    6.5606     7.6197     7.3318     5.3534     6.3462     7.1774 
   H  90    7.1641     7.1524     7.8393     5.8961     5.8271     6.8403 
   H  91    7.6423     7.3957     8.3400     6.3892     6.0393     7.1659 
   H  92    7.8208     8.1927     8.6310     6.6457     6.8352     7.9493 
   H  93    2.6008     7.1151     2.6814     1.2564     6.5671     5.9061 
   H  94    7.1151     2.6009     6.5671     5.9061     2.6815     1.2564 
   H  95    2.2146     9.2231     0.8248     2.7584     9.0674     7.8379 
   H  96    9.2230     2.2145     9.0673     7.8378     0.8248     2.7583 
   H  97    4.0601     7.1151     2.8388     3.6974     7.2096     5.7018 
   H  98    7.1150     4.0601     7.2096     5.7017     2.8387     3.6973 
   H  99    4.6200     5.5843     3.7556     3.7556     5.5993     4.1828 
   H 100    5.5843     4.6200     5.5993     4.1828     3.7556     3.7556 
   H 101    4.3318     5.4428     4.2335     2.9743     4.8368     4.3144 
   H 102    5.4428     4.3318     4.8368     4.3144     4.2335     2.9743 
   H 103    6.0634     7.3800     4.7212     5.8309     7.8656     6.0251 
   H 104   11.5353     5.3762    11.7108    10.1244     4.2133     6.2077 
   H 105    8.6142    13.6200     7.4272     9.4068    14.0526    12.2595 
   H 106    6.6486    14.0536     5.8844     7.8117    14.1425    12.6395 
   H 107    5.3762     7.8144     6.2077     4.2133     6.6603     7.1616 
   H 108    8.7695     9.2230     9.6677     7.6696     7.8378     9.0673 
   H 109    7.7952     7.5805     6.4466     7.5320     8.3426     6.3695 
   H 110   10.3800     6.7115    10.8325     9.0214     5.3267     7.1045 
   H 111    6.7959     9.8156     5.3882     7.0581    10.3163     8.4726 
   H 112   12.8866     7.0643    13.1761    11.4909     5.9404     7.9373 
   H 113    9.2231     8.7696     7.8379     9.0674     9.6678     7.6697 
   H 114   11.2776     8.3273    11.8831     9.9820     6.9461     8.7155 
   H 115    8.3955    10.7603     6.9933     8.6777    11.4145     9.4888 
   H 116   13.6199     8.6141    14.0525    12.2594     7.4271     9.4067 

              O  19      O  20      O  21      O  22      O  23      O  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20   21.0000     0.0000 
   O  21    1.4142    20.4838     0.0000 
   O  22    1.4143    19.7081     2.0000     0.0000 
   O  23   19.7082     1.4142    19.1572    18.4342     0.0000 
   O  24   20.4839     1.4142    20.0543    19.1572     2.0000     0.0000 
   N  25    6.0828    18.3575     4.6981     5.9940    16.9553    18.2350 
   N  26   15.1328     6.0827    14.5141    13.9047     4.6980     5.9940 
   N  27    8.1854    14.9332     7.0381     7.5142    13.5258    14.8678 
   N  28   13.0000     8.1853    12.6540    11.6565     7.0382     7.5143 
   N  29    7.0000    16.6432     5.7275     6.5724    15.2386    16.5464 
   N  30   14.0000     7.0000    13.5052    12.7124     5.7275     6.5724 
   N  31    5.2915    17.3493     4.0664     4.8439    15.9671    17.1188 
   N  32   15.7163     5.2915    15.2356    14.4179     4.0664     4.8439 
   N  33    6.5575    15.6204     5.5016     5.8079    14.2365    15.4052 
   N  34   14.7310     6.5574    14.3825    13.3844     5.5016     5.8079 
   N  35    5.0001    16.4620     4.1231     4.1231    15.1132    16.1117 
   N  36   16.4621     5.0000    16.1117    15.1132     4.1231     4.1231 
   C  37    5.2915    19.1572     3.8823     5.3785    17.7618    18.9872 
   C  38    7.0000    18.5202     5.5982     6.9757    17.1100    18.4729 
   C  39   14.4222     7.0000    13.7450    13.2314     5.5982     6.9757 
   C  40   16.0935     5.2915    15.4486    14.8775     3.8822     5.3785 
   C  41    6.0828    17.4356     4.7753     5.7616    16.0380    17.2854 
   C  42   14.9333     6.0827    14.4011    13.6604     4.7753     5.7616 
   C  43    8.5440    14.0000     7.5011     7.7286    12.5968    13.9040 
   C  44   12.1656     8.8881    11.7640    10.8447     7.6683     8.3184 
   C  45    9.5395    13.2287     8.5011     8.7024    11.8186    13.2030 
   C  46   11.2695     9.8488    10.9267     9.9301     8.6489     9.2301 
   C  47    9.5394    12.1655     8.7024     8.5010    10.7770    11.9940 
   C  48   10.5830    10.4403    10.0462     9.3311     9.1291    10.0330 
   C  49    5.5678    20.0748     4.1641     5.8873    18.6748    19.9310 
   C  50    7.2111    19.4679     5.7972     7.3751    18.0560    19.4417 
   C  51   14.7309     7.2111    13.9712    13.5942     5.7972     7.3751 
   C  52   16.3707     5.5677    15.6502    15.2010     4.1641     5.8873 
   C  53   10.0000    12.2882     9.0554     9.0553    10.8817    12.2306 
   C  54   10.4403    10.5830    10.0329     9.1290     9.3312    10.0463 
   C  55    7.2111    15.7162     6.0445     6.5927    14.3160    15.5901 
   C  56   13.8924     7.2111    13.4953    12.5648     6.0445     6.5928 
   C  57    8.0000    13.8924     7.0710     7.0710    12.5065    13.6963 
   C  58   12.2882     8.7177    11.7754    11.0154     7.4210     8.3023 
   C  59    8.5441    12.9999     7.7287     7.5012    11.6251    12.7615 
   C  60   11.5326     9.5393    10.9512    10.2991     8.2060     9.2010 
   C  61   10.1489    11.2694     9.4055     9.0297     9.8932    11.0510 
   C  62    9.8489    11.2694     9.2301     8.6489     9.9301    10.9267 
   C  63    5.5678    16.4620     4.5020     4.8715    15.0890    16.1963 
   C  64   15.6205     5.5677    15.2268    14.2878     4.5020     4.8715 
   C  65    4.0000    17.3493     3.1622     3.1622    16.0129    16.9584 
   C  66   17.3493     4.0000    16.9584    16.0128     3.1623     3.1623 
   C  67    3.6055    17.4356     3.1195     2.5035    16.1290    16.9663 
   C  68   17.4356     3.6055    16.9662    16.1289     2.5036     3.1196 
   C  69    3.6056    18.1934     2.5036     3.1196    16.8428    17.8415 
   C  70   18.1935     3.6055    17.8415    16.8428     3.1196     2.5036 
   C  71    2.0000    19.1572     1.4142     1.4142    17.8441    18.6973 
   C  72   19.1573     2.0000    18.6973    17.8441     1.4142     1.4142 
   C  73    2.6458    18.3575     2.3941     1.5059    17.0629    17.8565 
   C  74   18.3576     2.6457    17.8565    17.0629     1.5059     2.3941 
   C  75    2.6458    19.0787     1.5060     2.3941    17.7392    18.6901 
   C  76   19.0788     2.6457    18.6901    17.7392     2.3941     1.5060 
   H  77    4.7175    19.5107     3.3039     4.8912    18.1221    19.3027 
   H  78    5.0016    18.7162     3.6185     4.9505    17.3268    18.5151 
   H  79    7.1524    17.9003     5.7744     7.0050    16.4900    17.8556 
   H  80    7.6197    18.4322     6.2172     7.5873    17.0192    18.4321 
   H  81   13.8682     7.6196    13.1684    12.6942     6.2171     7.5873 
   H  82   14.0659     7.1524    13.4358    12.8480     5.7744     7.0050 
   H  83   16.1658     5.0015    15.5701    14.9220     3.6185     4.9505 
   H  84   16.7118     4.7174    16.0686    15.4930     3.3038     4.8912 
   H  85    6.1073    19.7454     4.6957     6.3417    18.3405    19.6397 
   H  86    5.9932    20.5337     4.6100     6.4043    19.1298    20.4179 
   H  87    6.5950    19.5654     5.1815     6.7851    18.1568    19.4946 
   H  88    7.1956    20.0876     5.7912     7.4777    18.6758    20.0584 
   H  89   15.1357     7.1955    14.3365    14.0263     5.7911     7.4776 
   H  90   15.2718     6.5949    14.5351    14.1168     5.1815     6.7851 
   H  91   15.7567     6.1073    15.0313    14.5921     4.6957     6.3417 
   H  92   16.3585     5.9932    15.5913    15.2209     4.6101     6.4043 
   H  93   10.6200    11.8154     9.6718     9.6718    10.4046    11.8082 
   H  94    9.8795    11.1707     9.5133     8.5547     9.9305    10.6053 
   H  95    8.6142    15.0494     7.4193     8.0076    13.6374    15.0410 
   H  96   12.9910     8.3955    12.7115    11.6269     7.3126     7.6325 
   H  97    7.3800    14.4098     6.4579     6.4578    13.0313    14.1772 
   H  98   12.8703     8.1526    12.3314    11.6079     6.8393     7.7867 
   H  99    8.3094    12.9909     7.5809     7.2013    11.6345    12.6856 
   H 100   11.6827     9.5270    11.0326    10.4886     8.1639     9.2799 
   H 101   10.7604    10.7519    10.0004     9.6478     9.3658    10.5815 
   H 102    9.2523    11.8230     8.6626     8.0404    10.4953    11.4427 
   H 103    5.3371    15.9381     4.5758     4.3348    14.5989    15.5614 
   H 104   16.4549     5.3371    16.1569    15.0904     4.5758     4.3348 
   H 105    5.3371    21.4463     4.0461     5.9865    20.0500    21.2755 
   H 106    8.3955    20.2963     6.9933     8.6777    18.8821    20.3496 
   H 107   14.3598     8.3955    13.4898    13.3114     6.9933     8.6777 
   H 108   17.5558     5.3371    16.7761    16.4234     4.0460     5.9865 
   H 109    4.0602    16.9417     3.6973     2.8387    15.6480    16.4446 
   H 110   16.9418     4.0601    16.4446    15.6480     2.8387     3.6973 
   H 111    4.0601    18.1869     2.8387     3.6973    16.8223    17.8823 
   H 112   18.1870     4.0600    17.8823    16.8223     3.6973     2.8387 
   H 113    2.6009    18.4522     2.6814     1.2563    17.1779    17.9066 
   H 114   18.4523     2.6008    17.9066    17.1779     1.2563     2.6814 
   H 115    2.6009    19.6015     1.2564     2.6815    18.2540    19.2353 
   H 116   19.6016     2.6008    19.2353    18.2540     2.6815     1.2564 

              N  25      N  26      N  27      N  28      N  29      N  30
              ------------------------------------------------------------------
   N  25    0.0000 
   N  26   12.2882     0.0000 
   N  27    3.4641     8.8882     0.0000 
   N  28   11.5326     3.4641     8.5440     0.0000 
   N  29    1.7321    10.5830     1.7320    10.0000     0.0000 
   N  30   11.7898     1.7321     8.5440     1.7320    10.1488     0.0000 
   N  31    1.7320    11.2695     3.0000    10.1489     1.7321    10.5830 
   N  32   13.4536     1.7320    10.1489     3.0000    11.7898     1.7321 
   N  33    3.0000     9.5394     1.7320     8.5440     1.7320     8.8881 
   N  34   13.1149     3.0000    10.0000     1.7321    11.5326     1.7321 
   N  35    3.4641    10.4403     3.4641     8.8881     3.0000     9.5393 
   N  36   14.7309     3.4641    11.5326     3.4641    13.1148     3.0000 
   C  37    1.0000    13.0767     4.3589    12.1243     2.6458    12.4899 
   C  38    1.0000    12.4900     3.6055    12.0000     2.0000    12.1243 
   C  39   11.3578     1.0001     7.9372     3.6055     9.6436     2.0000 
   C  40   13.0767     1.0000     9.6437     4.3589    11.3578     2.6458 
   C  41    1.0000    11.3579     2.6458    10.5357     1.0001    10.8166 
   C  42   12.4900     1.0000     9.1652     2.6458    10.8166     1.0001 
   C  43    4.3589     7.9373     1.0000     7.5499     2.6457     7.5498 
   C  44   10.5357     3.6056     7.5499     1.0000     9.0000     2.0000 
   C  45    5.1962     7.2111     1.7321     7.2111     3.4641     6.9999 
   C  46   10.0000     4.5826     7.2111     1.7320     8.5440     2.9999 
   C  47    6.2450     6.0828     3.0000     5.5677     4.5826     5.5677 
   C  48    8.5440     4.5826     5.5677     3.0000     6.9999     3.4641 
   C  49    1.7320    14.0000     5.1961    13.1148     3.4641    13.4535 
   C  50    1.7320    13.4536     4.5826    13.0000     3.0000    13.1148 
   C  51   11.2694     1.7321     7.8102     4.5826     9.5393     3.0000 
   C  52   13.0000     1.7320     9.5394     5.1962    11.2694     3.4641 
   C  53    6.0828     6.2450     2.6458     6.2450     4.3589     6.0000 
   C  54    9.0000     5.0001     6.2450     2.6458     7.5498     3.6055 
   C  55    2.6458     9.6437     1.0000     9.0000     1.0000     9.1651 
   C  56   12.1243     2.6458     9.0000     1.0000    10.5356     1.0000 
   C  57    4.5826     7.8103     1.7320     7.0000     2.9999     7.2111 
   C  58   10.1489     3.0000     7.0000     1.7320     8.5440     1.7320 
   C  59    5.5678     6.9282     2.6458     6.0000     4.0000     6.2449 
   C  60    9.1652     3.6055     6.0000     2.6457     7.5498     2.6457 
   C  61    7.2111     5.1962     4.0000     4.5826     5.5677     4.5826 
   C  62    7.5498     5.2915     4.5826     4.0000     6.0000     4.3589 
   C  63    2.6458    10.3923     2.6457     9.1651     2.0000     9.6436 
   C  64   13.7477     2.6457    10.5357     2.6458    12.1243     2.0000 
   C  65    3.6055    11.3579     4.3589     9.6437     3.6056    10.3923 
   C  66   15.3948     3.6055    12.1243     4.3589    13.7477     3.6055 
   C  67    4.5826    11.5326     5.1962     9.5394     4.5826    10.4403 
   C  68   15.1327     2.9999    11.7898     4.5826    13.4535     3.4641 
   C  69    3.0000    12.1656     4.5826    10.5830     3.4641    11.2694 
   C  70   16.3707     4.5826    13.1149     5.1962    14.7309     4.5826 
   C  71    4.5826    13.2288     6.2450    11.2694     5.1962    12.1655 
   C  72   16.8226     4.5826    13.4536     6.2450    15.1327     5.1962 
   C  73    5.0000    12.4900     6.0828    10.3923     5.2915    11.3578 
   C  74   15.8745     3.6055    12.4900     5.5678    14.1774     4.3590 
   C  75    3.6055    13.0767     5.5677    11.3578     4.3589    12.1243 
   C  76   17.0587     5.0000    13.7477     6.0828    15.3948     5.2915 
   H  77    1.5967    13.4281     4.8281    12.3322     3.1512    12.7748 
   H  78    1.0812    12.6336     4.0507    11.5817     2.4060    11.9946 
   H  79    1.0812    11.8715     2.9898    11.4193     1.4332    11.5181 
   H  80    1.5967    12.4394     3.6166    12.1230     2.1943    12.1594 
   H  81   10.7384     1.5968     7.3174     3.6167     9.0238     2.1943 
   H  82   11.2409     1.0813     7.8630     2.9898     9.5442     1.4332 
   H  83   13.3656     1.0812     9.9585     4.0507    11.6578     2.4059 
   H  84   13.6721     1.5968    10.2321     4.8282    11.9503     3.1513 
   H  85    1.4155    13.6836     4.8210    12.9410     3.1022    13.2043 
   H  86    2.1829    14.4682     5.6148    13.6674     3.8918    13.9665 
   H  87    1.4156    13.5210     4.6339    12.9068     2.9562    13.1034 
   H  88    2.1829    14.0713     5.1957    13.5843     3.5889    13.7210 
   H  89   11.4707     2.1829     8.0067     5.1957     9.7387     3.5889 
   H  90   11.8844     1.4155     8.4267     4.6339    10.1550     2.9561 
   H  91   12.3947     1.4155     8.9364     4.8210    10.6650     3.1021 
   H  92   12.7786     2.1828     9.3146     5.6148    11.0465     3.8917 
   H  93    6.6018     5.8142     3.1408     6.1257     4.8707     5.7153 
   H  94    8.7066     5.6200     6.1257     3.1408     7.3256     4.2100 
   H  95    3.5191     9.0479     0.6200     8.9210     1.8396     8.8161 
   H  96   11.8146     4.0131     8.9210     0.6200    10.3239     2.2901 
   H  97    4.2029     8.3334     1.8397     7.3297     2.7430     7.6540 
   H  98   10.5567     2.3801     7.3297     1.8397     8.9209     1.2347 
   H  99    5.8194     6.9559     3.1408     5.7152     4.3433     6.1256 
   H 100    8.9814     3.4849     5.7153     3.1407     7.3256     2.8291 
   H 101    7.6541     4.6695     4.3434     4.4186     5.9770     4.2028 
   H 102    7.1976     5.8809     4.4187     4.3433     5.7153     4.8707 
   H 103    4.0130     9.9421     3.5191     8.2972     3.3533     8.9913 
   H 104   14.9527     4.0130    11.8146     3.5191    13.3635     3.3533 
   H 105    3.1408    15.3664     6.6018    14.3570     4.8708    14.7690 
   H 106    3.1407    14.3570     5.6199    14.1465     4.2100    14.1465 
   H 107   10.4108     3.1408     6.9559     5.6200     8.6824     4.2100 
   H 108   13.8703     3.1407    10.4108     6.6018    12.1401     4.8708 
   H 109    5.0104    11.0835     5.2330     8.9913     4.8212     9.9420 
   H 110   14.5398     2.3800    11.1859     4.2029    12.8555     2.9436 
   H 111    2.3800    12.1304     4.2029    10.7175     2.9436    11.3139 
   H 112   16.5706     5.0104    13.3636     5.2331    14.9527     4.8213 
   H 113    5.6200    12.6533     6.6018    10.4108     5.8809    11.4562 
   H 114   15.7691     3.4849    12.3558     5.8194    14.0593     4.4727 
   H 115    3.4849    13.5795     5.8193    11.9333     4.4726    12.6650 
   H 116   17.6591     5.6199    14.3570     6.6018    15.9994     5.8809 

              N  31      N  32      N  33      N  34      N  35      N  36
              ------------------------------------------------------------------
   N  31    0.0000 
   N  32   12.2882     0.0000 
   N  33    1.7321    10.5830     0.0000 
   N  34   11.7899     1.7320    10.1489     0.0000 
   N  35    1.7321    11.2694     1.7320    10.5830     0.0000 
   N  36   13.4536     1.7320    11.7898     1.7320    12.2882     0.0000 
   C  37    2.0000    14.1774     3.6055    13.7477     3.6056    15.3948 
   C  38    2.6457    13.7477     3.6056    13.5278     4.3589    15.0997 
   C  39   10.3923     2.6458     8.6602     3.6056     9.6436     4.3589 
   C  40   12.1244     2.0000    10.3923     3.6055    11.3578     3.6055 
   C  41    1.0000    12.4900     2.0000    12.1244     2.6458    13.7477 
   C  42   11.3579     1.0000     9.6437     2.0000    10.3923     2.6457 
   C  43    3.6055     9.1652     2.0000     9.0001     3.6055    10.5357 
   C  44    9.1652     3.6055     7.5498     2.6458     7.9372     4.3589 
   C  45    4.5826     8.5440     3.0000     8.5440     4.5826    10.0000 
   C  46    8.5441     4.5826     7.0000     3.4641     7.2111     5.1961 
   C  47    5.1962     7.2111     3.4641     7.0000     4.5826     8.5440 
   C  48    7.2111     5.1962     5.5677     4.5826     6.0827     6.2450 
   C  49    2.9999    15.1327     4.5826    14.7309     4.5826    16.3707 
   C  50    3.4641    14.7309     4.5826    14.5259     5.1962    16.0934 
   C  51   10.4403     3.4641     8.7177     4.5826     9.8488     5.1962 
   C  52   12.1656     3.0000    10.4403     4.5826    11.5325     4.5826 
   C  53    5.2915     7.5498     3.6055     7.5499     5.0000     9.0000 
   C  54    7.5498     5.2915     6.0000     4.3590     6.2449     6.0828 
   C  55    2.0000    10.8166     1.0000    10.5357     2.6457    12.1243 
   C  56   10.8166     2.0000     9.1651     1.0001     9.6436     2.6458 
   C  57    3.4641     8.8882     1.7320     8.5441     2.9999    10.1489 
   C  58    8.8882     3.4641     7.2111     3.0000     7.8102     4.5826 
   C  59    4.3590     7.9372     2.6458     7.5498     3.6055     9.1651 
   C  60    7.9373     4.3589     6.2450     4.0000     6.9282     5.5677 
   C  61    6.0828     6.2450     4.3589     6.0000     5.2915     7.5498 
   C  62    6.2450     6.0828     4.5826     5.5678     5.1961     7.2111 
   C  63    1.0001    11.3578     1.0000    10.8166     1.0000    12.4899 
   C  64   12.4900     1.0000    10.8166     1.0000    11.3578     1.0000 
   C  65    2.0000    12.1244     2.6458    11.3579     1.0001    13.0767 
   C  66   14.1774     2.0000    12.4899     2.6457    13.0766     1.0000 
   C  67    3.0000    12.1656     3.4641    11.2695     1.7321    13.0000 
   C  68   14.0000     1.7320    12.2882     2.9999    12.9999     1.7320 
   C  69    1.7320    13.0000     3.0000    12.2882     1.7321    14.0000 
   C  70   15.1328     3.0000    13.4536     3.4641    14.0000     1.7321 
   C  71    3.4641    13.8924     4.5826    13.0000     3.0000    14.7309 
   C  72   15.7163     3.4641    14.0000     4.5826    14.7309     3.0000 
   C  73    3.6055    13.0767     4.3589    12.1244     2.6458    13.8564 
   C  74   14.7987     2.6458    13.0767     4.0000    13.8564     2.6458 
   C  75    2.6457    13.8564     4.0000    13.0767     2.6458    14.7986 
   C  76   15.8745     3.6055    14.1774     4.3589    14.7986     2.6458 
   H  77    2.1943    14.4768     3.8981    13.9808     3.6167    15.6475 
   H  78    1.4332    13.6927     3.1102    13.2196     2.9899    14.8787 
   H  79    2.4059    13.1359     3.1102    12.9339     4.0506    14.4973 
   H  80    3.1512    13.7520     3.8981    13.6101     4.8281    15.1492 
   H  81    9.7824     3.1512     8.0504     3.8982     9.0595     4.8281 
   H  82   10.1970     2.4059     8.4683     3.1102     9.3593     4.0507 
   H  83   12.3501     1.4332    10.6203     3.1102    11.5069     2.9898 
   H  84   12.7355     2.1944    11.0034     3.8982    11.9773     3.6167 
   H  85    2.9560    14.8652     4.3997    14.5289     4.6339    16.1464 
   H  86    3.5888    15.6347     5.1245    15.2702     5.1957    16.8985 
   H  87    3.1022    14.7457     4.3998    14.4680     4.8211    16.0641 
   H  88    3.8917    15.3422     5.1245    15.1211     5.6149    16.6962 
   H  89   10.7218     3.8917     9.0123     5.1245    10.2145     5.6148 
   H  90   11.0390     3.1021     9.3136     4.3997    10.4153     4.8210 
   H  91   11.5483     2.9561     9.8223     4.3997    10.9131     4.6339 
   H  92   12.0170     3.5889    10.3025     5.1245    11.4683     5.1957 
   H  93    5.8809     7.1976     4.2100     7.3256     5.6199     8.7066 
   H  94    7.1976     5.8809     5.7153     4.8708     5.8141     6.6018 
   H  95    3.3533    10.3791     2.2901    10.3240     4.0130    11.8146 
   H  96   10.3791     3.3533     8.8161     1.8397     9.0478     3.5191 
   H  97    2.9436     9.3512     1.2347     8.9210     2.3800    10.5567 
   H  98    9.3512     2.9436     7.6540     2.7431     8.3333     4.2029 
   H  99    4.4727     7.8437     2.8292     7.3256     3.4849     8.9813 
   H 100    7.8438     4.4726     6.1257     4.3433     6.9559     5.8193 
   H 101    6.6019     5.8141     4.8708     5.7153     5.8809     7.1975 
   H 102    5.8142     6.6018     4.2029     5.9770     4.6695     7.6540 
   H 103    2.2901    10.7231     1.8397     9.9993     0.6200    11.7100 
   H 104   13.6281     2.2901    11.9885     1.8396    12.4042     0.6200 
   H 105    4.2100    16.4616     5.8809    15.9995     5.6200    17.6591 
   H 106    4.8707    15.7157     5.8808    15.6200     6.6018    17.1418 
   H 107    9.7593     4.8708     8.0774     5.8809     9.3863     6.6018 
   H 108   13.1623     4.2100    11.4562     5.8808    12.6532     5.6200 
   H 109    3.3533    11.6612     3.5191    10.7231     1.8397    12.4548 
   H 110   13.4263     1.2347    11.7100     2.7430    12.4548     1.8397 
   H 111    1.2346    13.0386     2.7431    12.4043     1.8397    14.1019 
   H 112   15.2881     3.3533    13.6281     3.5191    14.1019     1.8397 
   H 113    4.2100    13.1623     4.8708    12.1402     3.1408    13.8703 
   H 114   14.7488     2.8292    13.0202     4.3433    13.8703     3.1408 
   H 115    2.8291    14.3966     4.3433    13.6479     3.1408    15.3663 
   H 116   16.4616     4.2100    14.7690     4.8707    15.3663     3.1408 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.7320     0.0000 
   C  39   12.1655    11.5325     0.0000 
   C  40   13.8924    13.2288     1.7321     0.0000 
   C  41    1.7320     1.7320    10.4403    12.1656     0.0000 
   C  42   13.2288    12.7672     1.7321     1.7320    11.5326     0.0000 
   C  43    5.1961     4.5826     7.0000     8.7178     3.4641     8.1854 
   C  44   11.1355    11.0000     3.4641     4.5826     9.5394     3.0000 
   C  45    6.0828     5.2915     6.2449     7.9372     4.3590     7.5498 
   C  46   10.5357    10.5357     4.3589     5.5677     9.0001     4.0000 
   C  47    7.0000     6.5575     5.1961     6.9282     5.2915     6.2450 
   C  48    9.1651     9.0000     4.0000     5.5678     7.5498     4.3590 
   C  49    1.0000     2.0000    13.0766    14.7986     2.6457    14.1774 
   C  50    2.0000     1.0000    12.4899    14.1774     2.6457    13.7477 
   C  51   12.1243    11.3578     1.0000     2.0000    10.3923     2.6458 
   C  52   13.8564    13.0767     2.0000     1.0000    12.1244     2.6457 
   C  53    6.9282     6.2450     5.2915     7.0000     5.1962     6.5575 
   C  54    9.5393     9.5394     4.5826     6.0000     8.0000     4.5826 
   C  55    3.4641     3.0000     8.7177    10.4403     1.7321     9.8489 
   C  56   12.7671    12.5299     3.0000     3.4641    11.1355     1.7321 
   C  57    5.2915     5.0000     6.9282     8.6603     3.6055     7.9373 
   C  58   10.8166    10.5357     2.6457     4.0000     9.1652     2.6458 
   C  59    6.2450     6.0000     6.0827     7.8102     4.5826     7.0000 
   C  60    9.8489     9.5394     2.9999     4.5826     8.1854     3.4641 
   C  61    7.9372     7.5498     4.3589     6.0828     6.2450     5.2915 
   C  62    8.1853     8.0000     4.5826     6.2450     6.5575     5.1962 
   C  63    3.0000     3.4641     9.5393    11.2694     1.7321    10.4403 
   C  64   14.4222    14.1068     3.4641     3.0000    12.7672     1.7320 
   C  65    3.4641     4.5826    10.5830    12.2882     3.0000    11.2695 
   C  66   16.0934    15.7162     4.5826     3.4641    14.4222     2.9999 
   C  67    4.3589     5.5678    10.8166    12.4900     4.0000    11.3579 
   C  68   15.8745    15.3948     4.0000     2.6457    14.1774     2.6457 
   C  69    2.6457     4.0000    11.3578    13.0767     2.6457    12.1244 
   C  70   17.0587    16.7033     5.5678     4.3589    15.3949     4.0000 
   C  71    4.0000     5.5678    12.4899    14.1774     4.3589    13.0767 
   C  72   17.5784    17.0587     5.5678     4.0000    15.8745     4.3589 
   C  73    4.5826     6.0000    11.7898    13.4536     4.5826    12.2882 
   C  74   16.6433    16.0935     4.5826     3.0000    14.9333     3.4641 
   C  75    3.0000     4.5826    12.2882    14.0000     3.4641    13.0000 
   C  76   17.7764    17.3494     6.0000     4.5826    16.0935     4.5826 
   H  77    0.6199     2.3450    12.5338    14.2646     2.1828    13.5412 
   H  78    0.6199     2.0295    11.7376    13.4681     1.4155    12.7537 
   H  79    2.0295     0.6200    10.9131    12.6088     1.4155    12.1539 
   H  80    2.3451     0.6200    11.4683    13.1449     2.1828    12.7634 
   H  81   11.5483    10.9132     0.6199     2.3451     9.8224     2.1829 
   H  82   12.0170    11.4684     0.6200     2.0295    10.3026     1.4156 
   H  83   14.1571    13.5575     2.0295     0.6200    12.4375     1.4155 
   H  84   14.4945    13.8098     2.3452     0.6200    12.7662     2.1829 
   H  85    1.0812     1.4332    12.7457    14.4594     2.4059    13.8993 
   H  86    1.5968     2.1944    13.5338    15.2494     3.1512    14.6724 
   H  87    1.4332     1.0813    12.5710    14.2747     2.4059    13.7714 
   H  88    2.1944     1.5968    13.1086    14.7970     3.1512    14.3603 
   H  89   12.3501    11.5070     1.5967     2.1943    10.6204     3.1512 
   H  90   12.7354    11.9773     1.0812     1.4332    11.0034     2.4059 
   H  91   13.2462    12.4838     1.4332     1.0812    11.5143     2.4059 
   H  92   13.6567    12.8112     2.1943     1.5967    11.9265     3.1512 
   H  93    7.4715     6.7055     4.8399     6.5242     5.7415     6.1988 
   H  94    9.1959     9.2965     5.1927     6.6200     7.7087     5.1928 
   H  95    4.4726     3.4849     8.0774     9.7593     2.8292     9.3864 
   H  96   12.3679    12.3217     4.2100     4.8708    10.8150     3.1408 
   H  97    4.8399     4.7206     7.4715     9.2024     3.2070     8.4158 
   H  98   11.2554    10.9006     2.0699     3.3800     9.5825     2.0699 
   H  99    6.4222     6.3328     6.1647     7.8743     4.8213     6.9386 
   H 100    9.7100     9.2965     2.7430     4.4186     8.0178     3.5191 
   H 101    8.4158     7.9351     3.7979     5.5285     6.7056     4.8399 
   H 102    7.7823     7.7087     5.1927     6.8428     6.1988     5.7415 
   H 103    4.2100     4.8708     9.1697    10.8731     3.1408     9.8603 
   H 104   15.5873    15.3566     4.8708     4.2100    13.9630     3.1407 
   H 105    2.2901     3.3533    14.4528    16.1785     4.0130    15.5160 
   H 106    3.3533     2.2900    13.3747    15.0248     4.0130    14.7222 
   H 107   11.3139    10.3992     2.2901     3.3533     9.5919     4.0131 
   H 108   14.7649    13.8616     3.3533     2.2901    13.0386     4.0130 
   H 109    4.8708     5.9770    10.3963    12.0509     4.3433    10.8731 
   H 110   15.2900    14.7914     3.3800     2.0699    13.5884     2.0698 
   H 111    2.0699     3.3800    11.2926    13.0202     2.0699    12.1402 
   H 112   17.2327    16.9359     5.9770     4.8708    15.5874     4.3433 
   H 113    5.1927     6.6200    11.9885    13.6281     5.1927    12.4043 
   H 114   16.5616    15.9507     4.4187     2.7431    14.8420     3.5191 
   H 115    2.7431     4.4186    12.7735    14.4922     3.5191    13.5286 
   H 116   18.3702    17.9573     6.6200     5.1927    16.6915     5.1927 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    6.5575     0.0000 
   C  45    1.0001     6.2450     0.0000 
   C  46    6.2450     1.0000     6.0828     0.0000 
   C  47    2.0000     4.5826     1.7320     4.3589     0.0000 
   C  48    4.5826     2.0000     4.3589     1.7321     2.6457     0.0000 
   C  49    6.0827    12.1243     6.9282    11.5326     7.9372    10.1488 
   C  50    5.5677    12.0000     6.2450    11.5326     7.5498    10.0000 
   C  51    6.9282     4.3589     6.0827     5.1961     5.2915     4.5826 
   C  52    8.6603     5.2915     7.8102     6.2450     7.0000     6.0000 
   C  53    1.7321     5.2915     1.0000     5.1962     1.0000     3.4641 
   C  54    5.2915     1.7321     5.1961     1.0001     3.4641     1.0000 
   C  55    1.7320     8.0000     2.6458     7.5499     3.6055     6.0000 
   C  56    8.0000     1.7320     7.5498     2.6457     6.0000     3.6055 
   C  57    1.0000     6.0000     1.7321     5.5678     1.7321     4.0000 
   C  58    6.0000     1.0000     5.5677     1.7320     4.0000     1.7321 
   C  59    1.7321     5.0000     2.0000     4.5826     1.0000     2.9999 
   C  60    5.0001     1.7320     4.5826     2.0000     3.0000     1.0001 
   C  61    3.0000     3.6056     2.6457     3.4641     1.0000     1.7320 
   C  62    3.6056     3.0000     3.4641     2.6458     1.7320     1.0000 
   C  63    2.9999     8.1853     4.0000     7.5498     4.3589     6.2449 
   C  64    9.5394     3.4641     9.0000     4.3589     7.5498     5.2915 
   C  65    4.5826     8.7178     5.5678     7.9373     5.5678     6.9282 
   C  66   11.1355     5.1961    10.5356     6.0827     9.1651     7.0000 
   C  67    5.2915     8.6603     6.2450     7.8103     6.0000     7.0000 
   C  68   10.8166     5.2915    10.1488     6.2449     8.8881     6.9282 
   C  69    5.0000     9.6437     6.0000     8.8882     6.2450     7.8102 
   C  70   12.1244     6.0828    11.5326     6.9282    10.1489     7.9373 
   C  71    6.5574    10.3923     7.5499     9.5394     7.5498     8.7177 
   C  72   12.4900     7.0000    11.7898     7.9372    10.5830     8.6603 
   C  73    6.2450     9.5394     7.2111     8.6603     7.0000     7.9372 
   C  74   11.5326     6.2450    10.8166     7.2111     9.6437     7.8103 
   C  75    6.0000    10.4403     7.0000     9.6437     7.2111     8.6602 
   C  76   12.7672     6.9282    12.1243     7.8102    10.8166     8.7178 
   H  77    5.6147    11.3520     6.5338    10.7100     7.3455     9.4041 
   H  78    4.8210    10.5973     5.7470     9.9759     6.5508     8.6390 
   H  79    3.9715    10.4195     4.6716     9.9758     5.9534     8.4200 
   H  80    4.6147    11.1244     5.2293    10.7099     6.6126     9.1280 
   H  81    6.3804     3.3039     5.6266     4.1189     4.5869     3.5476 
   H  82    6.9001     2.8556     6.2097     3.7688     5.0180     3.5476 
   H  83    9.0123     4.3997     8.2726     5.3983     7.1639     5.5909 
   H  84    9.3137     5.1245     8.5193     6.1177     7.5396     6.1775 
   H  85    5.7469    11.9451     6.5469    11.3952     7.6548     9.9556 
   H  86    6.5338    12.6741     7.3422    12.1003     8.4275    10.6912 
   H  87    5.5909    11.9080     6.3410    11.3953     7.5384     9.9112 
   H  88    6.1774    12.5844     6.8637    12.1003     8.1542    10.5847 
   H  89    7.1640     4.9779     6.2747     5.8077     5.6350     5.1332 
   H  90    7.5396     4.5429     6.7003     5.4394     5.8749     4.9969 
   H  91    8.0504     4.8262     7.2093     5.7556     6.3803     5.4215 
   H  92    8.4683     5.6192     7.5825     6.5415     6.9000     6.1381 
   H  93    2.2901     5.2100     1.4157     5.2330     1.4158     3.5191 
   H  94    5.2100     2.2901     5.2330     1.4158     3.5191     1.4158 
   H  95    1.4158     7.9350     1.8397     7.6541     3.3533     5.9770 
   H  96    7.9350     1.4158     7.6540     1.8396     5.9770     3.3533 
   H  97    1.4158     6.3328     2.2901     5.8193     2.2901     4.3433 
   H  98    6.3328     1.4158     5.8193     2.2900     4.3433     2.2901 
   H  99    2.2901     4.7206     2.6200     4.2029     1.4158     2.7430 
   H 100    4.7207     2.2901     4.2029     2.6200     2.7431     1.4158 
   H 101    3.3533     3.4849     2.8292     3.5191     1.4158     1.8397 
   H 102    3.4849     3.3533     3.5191     2.8292     1.8397     1.4157 
   H 103    3.4849     7.3542     4.4187     6.6110     4.2029     5.5285 
   H 104   10.8150     4.4726    10.3239     5.2330     8.8161     6.4222 
   H 105    7.4715    13.3748     8.3334    12.7383     9.2900    11.4194 
   H 106    6.6199    13.1485     7.1725    12.7383     8.6200    11.1536 
   H 107    6.1648     5.1927     5.2330     5.8808     4.8212     4.8708 
   H 108    9.5919     6.7055     8.6824     7.6540     8.0774     7.3297 
   H 109    5.2100     8.1292     6.1257     7.2598     5.7153     6.5241 
   H 110   10.2159     4.8399     9.5385     5.8141     8.2972     6.3988 
   H 111    4.7206     9.7593     5.7153     9.0479     6.1257     7.8743 
   H 112   12.3679     6.1648    11.8146     6.9559    10.3791     8.0775 
   H 113    6.7055     9.5919     7.6541     8.6825     7.3297     8.0774 
   H 114   11.4143     6.4222    10.6613     7.4070     9.5669     7.8744 
   H 115    6.3327    11.0074     7.3297    10.2247     7.6540     9.2023 
   H 116   13.3748     7.4715    12.7382     8.3333    11.4194     9.2900 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    1.7320     0.0000 
   C  51   12.9999    12.2882     0.0000 
   C  52   14.7309    14.0000     1.7321     0.0000 
   C  53    7.8102     7.2111     5.1961     6.9282     0.0000 
   C  54   10.5356    10.5356     5.2915     6.5575     4.3589     0.0000 
   C  55    4.3589     4.0000     8.6602    10.3923     3.4641     6.5574 
   C  56   13.7477    13.5277     4.0000     4.3589     6.5574     3.4641 
   C  57    6.2449     6.0000     7.0000     8.7178     2.0000     4.5826 
   C  58   11.7898    11.5326     3.4641     4.5826     4.5826     2.0000 
   C  59    7.2111     7.0000     6.2449     7.9372     1.7320     3.6055 
   C  60   10.8166    10.5357     3.6055     5.0000     3.6056     1.7321 
   C  61    8.8881     8.5440     4.5826     6.2450     1.7320     2.6457 
   C  62    9.1651     9.0000     5.0000     6.5575     2.6457     1.7320 
   C  63    4.0000     4.3589     9.6436    11.3578     4.5826     6.5574 
   C  64   15.3948    15.0997     4.3589     4.0000     8.0000     5.1962 
   C  65    4.3589     5.2915    10.8166    12.4900     6.0000     7.0000 
   C  66   17.0586    16.7032     5.2915     4.3589     9.5393     6.9282 
   C  67    5.1961     6.2450    11.1355    12.7672     6.5575     6.9282 
   C  68   16.8225    16.3707     4.5826     3.4641     9.1651     7.0000 
   C  69    3.4641     4.5826    11.5325    13.2288     6.5575     7.9372 
   C  70   18.0277    17.6918     6.2450     5.1962    10.5357     7.8103 
   C  71    4.5826     6.0000    12.7671    14.4222     8.0000     8.6602 
   C  72   18.5202    18.0277     6.0000     4.5826    10.8166     8.7178 
   C  73    5.2915     6.5574    12.1243    13.7477     7.5499     7.8102 
   C  74   17.5784    17.0587     5.0001     3.6056     9.8489     7.9373 
   C  75    3.6055     5.0000    12.4899    14.1774     7.5498     8.7177 
   C  76   18.7350    18.3303     6.5575     5.2915    11.1355     8.6603 
   H  77    1.0812     2.5068    12.5318    14.2628     7.3421     9.7204 
   H  78    1.5967     2.5068    11.7354    13.4663     6.5469     8.9823 
   H  79    2.5068     1.5968    10.7383    12.4578     5.6266     8.9823 
   H  80    2.5068     1.0813    11.2408    12.9469     6.2097     9.7204 
   H  81   12.4578    11.8715     1.0812     2.5068     4.6716     4.2191 
   H  82   12.9469    12.4394     1.5967     2.5068     5.2293     4.0522 
   H  83   15.0789    14.5174     2.5068     1.5967     7.3135     5.9239 
   H  84   15.3961    14.7533     2.5069     1.0812     7.5914     6.5861 
   H  85    0.6199     1.1267    12.6295    14.3570     7.4597    10.3954 
   H  86    0.6200     1.6279    13.4243    15.1524     8.2506    11.1019 
   H  87    1.1266     0.6200    12.4176    14.1397     7.2796    10.3955 
   H  88    1.6279     0.6200    12.9081    14.6197     7.8279    11.1019 
   H  89   13.2027    12.4176     0.6200     1.6278     5.4395     5.8749 
   H  90   13.6145    12.9081     0.6200     1.1267     5.8077     5.6350 
   H  91   14.1249    13.4124     1.1267     0.6200     6.3185     6.0148 
   H  92   14.5105    13.7177     1.6278     0.6200     6.7413     6.7706 
   H  93    8.3333     7.6540     4.6695     6.3988     0.6200     4.4726 
   H  94   10.1953    10.2861     5.8808     7.1725     4.4726     0.6200 
   H  95    5.2330     4.4186     7.8743     9.5919     2.8292     6.7055 
   H  96   13.3635    13.3208     5.1927     5.7415     6.7055     2.8292 
   H  97    5.8141     5.7153     7.5792     9.2900     2.6200     4.8212 
   H  98   12.2190    11.8930     2.9435     3.9755     4.8212     2.6200 
   H  99    7.4070     7.3297     6.4221     8.0774     2.2901     3.2069 
   H 100   10.6613    10.2861     3.2069     4.7206     3.2069     2.2901 
   H 101    9.3512     8.9210     3.9754     5.6519     1.8397     2.8292 
   H 102    8.7718     8.7066     5.6199     7.1725     2.8292     1.8396 
   H 103    5.1927     5.7415     9.4183    11.0835     4.7206     5.6519 
   H 104   16.5705    16.3537     5.7415     5.1927     9.3254     6.1648 
   H 105    1.4158     2.8292    14.3966    16.1284     9.2024    11.7483 
   H 106    2.8292     1.4158    13.0867    14.7690     8.1660    11.7483 
   H 107   12.1401    11.2926     1.4158     2.8292     4.4726     5.7415 
   H 108   15.6007    14.7487     2.8292     1.4158     7.8743     7.9350 
   H 109    5.7415     6.7056    10.7565    12.3630     6.3470     6.3987 
   H 110   16.2340    15.7653     3.9755     2.9435     8.5571     6.5242 
   H 111    2.9435     3.9755    11.4142    13.1257     6.3470     8.0774 
   H 112   18.2095    17.9289     6.7056     5.7415    10.8150     7.8744 
   H 113    5.8808     7.1725    12.3679    13.9630     7.9350     7.8743 
   H 114   17.4833    16.9058     4.7207     3.2069     9.7100     8.0775 
   H 115    3.2069     4.7206    12.9438    14.6425     7.9350     9.2899 
   H 116   19.3314    18.9395     7.1725     5.8808    11.7483     9.2024 

              C  55      C  56      C  57      C  58      C  59      C  60
              ------------------------------------------------------------------
   C  55    0.0000 
   C  56    9.5393     0.0000 
   C  57    2.0000     7.5498     0.0000 
   C  58    7.5498     2.0000     5.5678     0.0000 
   C  59    3.0000     6.5574     1.0001     4.5826     0.0000 
   C  60    6.5575     2.9999     4.5826     1.0000     3.6055     0.0000 
   C  61    4.5826     5.0000     2.6458     3.0000     1.7320     2.0000 
   C  62    5.0000     4.5826     3.0000     2.6458     2.0000     1.7321 
   C  63    1.7320     9.8488     2.6457     7.9372     3.4641     7.0000 
   C  64   11.1355     1.7321     9.1652     3.6055     8.1853     4.5826 
   C  65    3.4641    10.4403     4.0000     8.6603     4.5826     7.8103 
   C  66   12.7671     3.4641    10.8166     5.2915     9.8488     6.2449 
   C  67    4.3589    10.3923     4.5826     8.7178     5.0001     7.9373 
   C  68   12.4899     3.6055    10.5830     5.1961     9.6436     6.0827 
   C  69    3.6056    11.3578     4.5826     9.5394     5.2915     8.6603 
   C  70   13.7477     4.3590    11.7899     6.2450    10.8166     7.2111 
   C  71    5.2915    12.1243     6.0000    10.4403     6.5575     9.6437 
   C  72   14.1774     5.2915    12.2882     6.9282    11.3578     7.8102 
   C  73    5.1962    11.2694     5.5677     9.6437     6.0000     8.8882 
   C  74   13.2288     4.5826    11.3579     6.0828    10.4403     6.9282 
   C  75    4.5826    12.1655     5.5677    10.3923     6.2450     9.5394 
   C  76   14.4222     5.1962    12.4900     7.0000    11.5325     7.9372 
   H  77    3.8917    13.0095     5.6192    11.0823     6.5415    10.1293 
   H  78    3.1022    12.2442     4.8263    10.3079     5.7557     9.3497 
   H  79    2.4267    11.9353     4.4224     9.9389     5.4215     8.9413 
   H  80    3.1671    12.6102     5.1440    10.6107     6.1381     9.6111 
   H  81    8.0990     3.1671     6.3186     2.3875     5.4854     2.5563 
   H  82    8.5952     2.4267     6.7414     2.0783     5.8507     2.5563 
   H  83   10.7217     3.1022     8.8914     3.9399     8.0066     4.6338 
   H  84   11.0390     3.8918     9.2715     4.5875     8.4267     5.1957 
   H  85    4.0507    13.5389     5.9980    11.5644     6.9830    10.5807 
   H  86    4.8282    14.2833     6.7558    12.3160     7.7335    11.3366 
   H  87    3.9400    13.4735     5.9239    11.4877     6.9194    10.4968 
   H  88    4.5875    14.1238     6.5860    12.1306     7.5856    11.1350 
   H  89    8.8914     4.5875     7.3136     4.0761     6.6108     4.1712 
   H  90    9.2714     3.9399     7.5914     3.7220     6.8164     4.0023 
   H  91    9.7823     4.0506     8.0990     4.0630     7.3173     4.4224 
   H  92   10.1969     4.8281     8.5952     4.8384     7.8629     5.1440 
   H  93    4.0130     6.3470     2.6200     4.4187     2.2900     3.4849 
   H  94    6.3470     4.0130     4.4187     2.6200     3.4849     2.2901 
   H  95    1.4158     9.3254     2.2901     7.3297     3.1408     6.3328 
   H  96    9.3254     1.4158     7.3297     2.2901     6.3328     3.1407 
   H  97    1.7732     7.9350     0.6200     5.9770     1.4158     5.0105 
   H  98    7.9350     1.7732     5.9770     0.6200     5.0104     1.4157 
   H  99    3.3533     6.3469     1.4158     4.4186     0.6200     3.4849 
   H 100    6.3470     3.3532     4.4187     1.4158     3.4849     0.6200 
   H 101    5.0105     4.7206     3.1409     2.7430     2.2901     1.7732 
   H 102    4.7206     5.0104     2.7431     3.1408     1.7732     2.2901 
   H 103    2.8292     9.0677     2.7430     7.2598     3.2070     6.3988 
   H 104   12.3679     2.8292    10.3791     4.8212     9.3863     5.8193 
   H 105    5.7415    15.0248     7.5792    13.0868     8.5255    12.1254 
   H 106    5.1927    14.6199     7.1724    12.6200     8.1660    11.6200 
   H 107    7.8743     5.1927     6.4222     4.2100     5.8193     4.0130 
   H 108   11.3139     5.7415     9.7593     5.9770     9.0478     6.3328 
   H 109    4.4726     9.8602     4.4186     8.2283     4.7206     7.4796 
   H 110   11.8955     3.2070     9.9993     4.6695     9.0677     5.5285 
   H 111    3.2069    11.4562     4.4186     9.5919     5.2101     8.6825 
   H 112   13.9630     4.4727    11.9886     6.4222    11.0047     7.4070 
   H 113    5.7415    11.3139     5.9770     9.7593     6.3328     9.0479 
   H 114   13.1257     4.8213    11.2927     6.1648    10.3992     6.9559 
   H 115    4.8212    12.7288     5.9769    10.9336     6.7055    10.0650 
   H 116   15.0248     5.7415    13.0868     7.5792    12.1253     8.5255 

              C  61      C  62      C  63      C  64      C  65      C  66
              ------------------------------------------------------------------
   C  61    0.0000 
   C  62    1.0000     0.0000 
   C  63    5.1961     5.2915     0.0000 
   C  64    6.5575     6.2450    11.5325     0.0000 
   C  65    6.2450     6.0828     1.7321    12.1656     0.0000 
   C  66    8.1853     7.9372    13.2287     1.7320    13.8924     0.0000 
   C  67    6.5575     6.2450     2.6458    12.1244     1.0000    13.8564 
   C  68    7.9372     7.8102    13.0766     2.0000    13.8564     1.0000 
   C  69    7.0000     6.9282     2.0000    13.0767     1.0000    14.7986 
   C  70    9.1652     8.8882    14.1774     2.6458    14.7987     1.0001 
   C  71    8.1853     7.9372     3.6056    13.8564     2.0000    15.5884 
   C  72    9.6437     9.5394    14.7986     3.6055    15.5885     2.0000 
   C  73    7.5498     7.2111     3.4641    13.0000     1.7320    14.7309 
   C  74    8.7178     8.6603    13.8924     3.0000    14.7310     1.7321 
   C  75    7.9372     7.8102     3.0000    13.8924     1.7320    15.6204 
   C  76    9.8489     9.6437    14.9332     3.4641    15.6205     1.7321 
   H  77    8.2566     8.4393     3.1671    14.6843     3.3038    16.3709 
   H  78    7.4664     7.6679     2.4267    13.9119     2.8556    15.5936 
   H  79    6.9482     7.4204     3.1021    13.5032     4.3997    15.1069 
   H  80    7.6119     8.1306     3.8917    14.1521     5.1245    15.7336 
   H  81    3.7689     4.0522     8.9364     3.8917    10.0063     5.1245 
   H  82    4.1189     4.2190     9.3146     3.1022    10.2785     4.3997 
   H  83    6.2747     6.3409    11.4706     2.4267    12.4176     2.8556 
   H  84    6.7004     6.8637    11.8844     3.1671    12.9082     3.3038 
   H  85    8.6244     8.9627     3.9399    15.1632     4.5429    16.8090 
   H  86    9.3908     9.7024     4.5875    15.9184     4.9779    17.5719 
   H  87    8.5213     8.9133     4.0507    15.0755     4.8263    16.7034 
   H  88    9.1464     9.5850     4.8282    15.7034     5.6193    17.3122 
   H  89    4.9969     5.4894     9.9585     4.8281    11.1932     5.6192 
   H  90    5.1331     5.4894    10.2320     4.0506    11.3767     4.8262 
   H  91    5.6266     5.9534    10.7383     3.9399    11.8715     4.5429 
   H  92    6.2097     6.6126    11.2408     4.5875    12.4394     4.9779 
   H  93    1.8397     2.8292     5.1927     7.7087     6.6200     9.1959 
   H  94    2.8292     1.8397     6.1987     5.7415     6.5242     7.4715 
   H  95    4.3433     5.0104     3.1407    10.8150     4.8708    12.3679 
   H  96    5.0104     4.3433     9.3863     2.8292     9.7593     4.4726 
   H  97    3.1408     3.3533     2.0698     9.5825     3.3800    11.2554 
   H  98    3.3533     3.1408     8.4157     3.2070     9.2024     4.8399 
   H  99    1.8396     1.7732     3.5191     8.0177     4.4187     9.7099 
   H 100    1.7733     1.8397     6.9386     4.8212     7.8744     6.4221 
   H 101    0.6201     1.4158     5.7415     6.1987     6.8429     7.7822 
   H 102    1.4158     0.6200     4.8399     6.7055     5.5286     8.4157 
   H 103    4.8399     4.6695     1.4158    10.7872     1.4158    12.5101 
   H 104    7.8169     7.4070    12.6532     1.4158    13.1623     1.4158 
   H 105   10.2247    10.4482     5.1928    16.6915     5.1927    18.3702 
   H 106    9.6199    10.1569     5.7415    16.1432     6.7055    17.7048 
   H 107    4.3433     5.0104     9.0478     5.7415    10.3791     6.7055 
   H 108    7.4070     7.8169    12.4042     5.1927    13.6281     5.1927 
   H 109    6.1987     5.8141     2.8292    11.5915     1.4158    13.3230 
   H 110    7.3542     7.2598    12.5101     1.7732    13.3231     1.4158 
   H 111    6.9386     6.9559     1.7733    13.1623     1.4158    14.8743 
   H 112    9.3864     9.0479    14.3215     2.8292    14.8744     1.4158 
   H 113    7.8169     7.4070     4.0131    13.0386     2.2901    14.7649 
   H 114    8.6686     8.6825    13.8616     3.3533    14.7650     2.2901 
   H 115    8.4157     8.3333     3.3533    14.4528     2.2900    16.1784 
   H 116   10.4482    10.2247    15.5159     4.0130    16.1785     2.2901 

              C  67      C  68      C  69      C  70      C  71      C  72
              ------------------------------------------------------------------
   C  67    0.0000 
   C  68   13.8924     0.0000 
   C  69    1.7320    14.7309     0.0000 
   C  70   14.7310     1.7321    15.7163     0.0000 
   C  71    1.7320    15.6204     1.7320    16.4621     0.0000 
   C  72   15.6205     1.7321    16.4621     1.7320    17.3493     0.0000 
   C  73    1.0000    14.7986     2.0000    15.5885     1.0000    16.5227 
   C  74   14.7987     1.0001    15.5885     2.0000    16.5227     1.0000 
   C  75    2.0000    15.5884     1.0000    16.5227     1.0000    17.3205 
   C  76   15.5885     2.0000    16.5227     1.0000    17.3205     1.0000 
   H  77    4.1189    16.1851     2.3875    17.3270     3.5476    17.8980 
   H  78    3.7689    15.3984     2.0784    16.5528     3.5476    17.1094 
   H  79    5.3983    14.7796     3.9399    16.0952     5.5908    16.4415 
   H  80    6.1176    15.3747     4.5875    16.7262     6.1774    17.0191 
   H  81   10.2636     4.5875    10.7685     6.1177    11.9258     6.1774 
   H  82   10.4634     3.9399    11.0843     5.3984    12.1551     5.5909 
   H  83   12.5710     2.0783    13.2342     3.7689    14.2746     3.5476 
   H  84   13.1087     2.3875    13.6957     4.1189    14.7970     3.5475 
   H  85    5.4394    16.5406     3.7220    17.7856     4.9968    18.2267 
   H  86    5.8077    17.3154     4.0761    18.5456     5.1331    19.0054 
   H  87    5.7557    16.4064     4.0630    17.6859     5.4216    18.0805 
   H  88    6.5415    16.9852     4.8385    18.2997     6.1381    18.6444 
   H  89   11.5522     4.8384    11.8774     6.5415    13.1601     6.1381 
   H  90   11.6711     4.0630    12.1076     5.7557    13.3164     5.4215 
   H  91   12.1539     3.7220    12.6088     5.4395    13.8058     4.9969 
   H  92   12.7634     4.0761    13.1449     5.8078    14.3933     5.1332 
   H  93    7.1725     8.7718     7.1725    10.1954     8.6200    10.3964 
   H  94    6.3988     7.5792     7.4796     8.3334     8.1292     9.2900 
   H  95    5.7415    11.9885     5.0104    13.3636     6.7055    13.6281 
   H  96    9.5919     4.8212    10.7175     5.2331    11.3139     6.4222 
   H  97    3.9755    11.0591     3.9755    12.2191     5.3800    12.7736 
   H  98    9.2900     4.6695    10.0650     5.8142    11.0074     6.3988 
   H  99    4.7207     9.5668     5.2101    10.6613     6.3470    11.2926 
   H 100    8.0775     6.1647     8.6825     7.4070     9.7593     7.8743 
   H 101    7.1726     7.4795     7.5793     8.7718     8.7923     9.1697 
   H 102    5.6520     8.3333     6.3988     9.3512     7.3542    10.0650 
   H 103    1.8397    12.4548     2.2901    13.4263     3.3533    14.1868 
   H 104   13.0386     2.2901    14.1019     1.8397    14.7649     3.3533 
   H 105    5.8808    18.1616     4.2100    19.3315     4.8708    19.8672 
   H 106    7.6540    17.3159     5.9770    18.7004     7.3297    18.9395 
   H 107   10.8150     5.9770    11.0047     7.6541    12.3679     7.3297 
   H 108   13.9630     4.2100    14.3215     5.8809    15.5873     4.8708 
   H 109    0.6201    13.3837     2.2901    14.1868     2.2901    15.1084 
   H 110   13.3838     0.6200    14.1868     2.2901    15.1084     2.2901 
   H 111    2.2901    14.7649     0.6200    15.8071     2.2901    16.4926 
   H 112   14.7650     2.2901    15.8071     0.6200    16.4926     2.2901 
   H 113    1.4158    14.8743     2.6200    15.6008     1.4158    16.5905 
   H 114   14.8744     1.4158    15.6008     2.6200    16.5905     1.4158 
   H 115    2.6199    16.1283     1.4157    17.0875     1.4158    17.8601 
   H 116   16.1284     2.6200    17.0875     1.4157    17.8601     1.4158 

              C  73      C  74      C  75      C  76      H  77      H  78
              ------------------------------------------------------------------
   C  73    0.0000 
   C  74   15.7163     0.0000 
   C  75    1.7320    16.4621     0.0000 
   C  76   16.4621     1.7320    17.3493     0.0000 
   H  77    4.2191    16.9742     2.5564    18.0662     0.0000 
   H  78    4.0522    16.1832     2.5564    17.2853     0.7970     0.0000 
   H  79    5.9239    15.4754     4.6339    16.7364     2.6462     2.1561 
   H  80    6.5860    16.0447     5.1957    17.3440     2.9532     2.6463 
   H  81   11.2424     5.1957    11.7051     6.5860    11.9196    11.1231 
   H  82   11.4251     4.6339    11.9963     5.9239    12.3605    11.5670 
   H  83   13.5209     2.5564    14.1396     4.0522    14.5092    13.7147 
   H  84   14.0713     2.5563    14.6197     4.2190    14.8714    14.0747 
   H  85    5.6350    17.2751     4.0023    18.4706     1.4514     1.6887 
   H  86    5.8749    18.0566     4.1712    19.2394     1.6888     2.2063 
   H  87    6.0148    17.1208     4.4225    18.3505     1.9015     1.9884 
   H  88    6.7707    17.6762     5.1441    18.9428     2.5913     2.7727 
   H  89   12.5460     5.1440    12.8461     6.7706    12.7787    11.9846 
   H  90   12.6556     4.4225    13.0592     6.0148    13.1385    12.3419 
   H  91   13.1359     4.0024    13.5579     5.6350    13.6492    12.8525 
   H  92   13.7520     4.1713    14.1068     5.8749    14.0826    13.2879 
   H  93    8.1660     9.4184     8.1660    10.7566     7.9027     7.1101 
   H  94    7.2598     8.5255     8.2283     9.2024     9.3450     8.6244 
   H  95    6.6018    12.6533     5.9770    13.9630     4.9903     4.2428 
   H  96   10.4108     5.8194    11.4562     6.1648    12.5482    11.8115 
   H  97    4.9563    11.8552     4.9562    12.9439     5.1262     4.3418 
   H  98   10.2247     5.5286    10.9336     6.5242    11.5422    10.7611 
   H  99    5.7153    10.3992     6.1257    11.4142     6.6669     5.8978 
   H 100    9.0479     6.9559     9.5919     8.0774    10.0238     9.2353 
   H 101    8.1661     8.2283     8.5255     9.4183     8.7589     7.9649 
   H 102    6.6110     9.2024     7.2598    10.1333     8.0040     7.2454 
   H 103    2.8292    13.3231     3.1408    14.2353     4.2354     3.5974 
   H 104   13.8703     3.1408    14.8743     2.8292    15.8183    15.0583 
   H 105    5.7415    18.9332     4.0130    20.0580     2.0285     2.7806 
   H 106    7.9350    17.9573     6.3328    19.2957     3.7874     3.8988 
   H 107   11.8146     6.3328    11.9885     7.9350    11.7654    10.9763 
   H 108   14.9527     4.0131    15.2880     5.7415    15.2048    14.4124 
   H 109    1.4158    14.3005     2.6200    15.0547     4.6716     4.2669 
   H 110   14.3005     1.4158    15.0547     2.6200    15.6080    14.8195 
   H 111    2.6200    15.6008     1.4158    16.5905     1.8903     1.4808 
   H 112   15.6008     2.6200    16.5905     1.4158    17.4814    16.7144 
   H 113    0.6200    15.8071     2.2901    16.4926     4.8141     4.6686 
   H 114   15.8071     0.6200    16.4926     2.2901    16.9115    16.1174 
   H 115    2.2900    16.9925     0.6200    17.9054     2.2194     2.4045 
   H 116   16.9925     2.2900    17.9054     0.6200    18.6544    17.8752 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    0.7971     0.0000 
   H  81   10.2939    10.8514     0.0000 
   H  82   10.8514    11.4374     0.7971     0.0000 
   H  83   12.9384    13.4975     2.6462     2.1561     0.0000 
   H  84   13.1898    13.7154     2.9532     2.6463     0.7971     0.0000 
   H  85    1.9884     1.9015    12.1259    12.6412    14.7592    15.0508 
   H  86    2.7728     2.5914    12.9141    13.4228    15.5448    15.8420 
   H  87    1.6889     1.4516    11.9512    12.4900    14.5922    14.8597 
   H  88    2.2064     1.6889    12.4900    13.0553    15.1358    15.3732 
   H  89   10.8899    11.3578     1.6888     2.2063     2.7727     2.5913 
   H  90   11.3578    11.8608     1.4514     1.6888     1.9884     1.9015 
   H  91   11.8644    12.3633     1.9014     1.9884     1.6888     1.4515 
   H  92   12.1946    12.6554     2.5912     2.7727     2.2063     1.6888 
   H  93    6.0855     6.6284     4.2234     4.8332     6.8692     7.1044 
   H  94    8.7576     9.5132     4.8142     4.6685     6.5409     7.2058 
   H  95    2.8665     3.3915     7.4602     8.0495    10.1064    10.3347 
   H  96   11.7512    12.4705     4.2354     3.5973     4.5177     5.3075 
   H  97    4.1751     4.9330     6.8673     7.2582     9.4131     9.8167 
   H  98   10.2964    10.9463     1.8904     1.4808     3.3288     3.9683 
   H  99    5.7762     6.5194     5.5881     5.8747     8.0242     8.4940 
   H 100    8.6894     9.3314     2.2194     2.4045     4.5518     5.0385 
   H 101    7.3249     7.9572     3.1965     3.6026     5.7506     6.1430 
   H 102    7.1467     7.8816     4.6686     4.8141     6.9208     7.4604 
   H 103    4.5177     5.3074     8.5955     8.8627    11.0021    11.4931 
   H 104   14.7601    15.4287     5.3074     4.5177     3.5973     4.2354 
   H 105    3.8988     3.7875    13.8351    14.3070    16.4467    16.7791 
   H 106    2.7806     2.0285    12.7624    13.3761    15.4030    15.5813 
   H 107    9.7855    10.2256     2.0285     2.7806     3.8988     3.7875 
   H 108   13.2486    13.6782     3.7874     3.8988     2.7806     2.0284 
   H 109    5.7571     6.5026     9.8563    10.0216    12.1105    12.6677 
   H 110   14.1754    14.7660     3.9683     3.3288     1.4808     1.8903 
   H 111    3.3288     3.9683    10.6935    11.0503    13.2057    13.6368 
   H 112   16.3324    16.9797     6.5026     5.7572     4.2669     4.6716 
   H 113    6.5409     7.2057    11.4564    11.5989    13.6681    14.2429 
   H 114   15.3312    15.8788     5.0385     4.5519     2.4046     2.2194 
   H 115    4.5519     5.0384    12.1841    12.4984    14.6472    15.1112 
   H 116   17.3449    17.9558     7.2057     6.5409     4.6685     4.8141 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    0.7971     0.0000 
   H  87    0.5109     1.1417     0.0000 
   H  88    1.1418     1.3080     0.7971     0.0000 
   H  89   12.8099    13.6067    12.5762    13.0365     0.0000 
   H  90   13.2467    14.0413    13.0365    13.5281     0.7971     0.0000 
   H  91   13.7560    14.5507    13.5440    14.0324     1.1417     0.5109 
   H  92   14.1173    14.9141    13.8815    14.3363     1.3079     1.1417 
   H  93    7.9604     8.7550     7.7567     8.2734     4.8789     5.2863 
   H  94   10.0862    10.7732    10.1135    10.8383     6.4566     6.2391 
   H  95    4.7998     5.5966     4.5519     5.0385     8.0243     8.4940 
   H  96   13.2152    13.9273    13.2026    13.8964     5.8036     5.2253 
   H  97    5.6128     6.3492     5.5829     6.2810     7.9070     8.1647 
   H  98   11.9715    12.7326    11.8743    12.4974     3.5623     3.1510 
   H  99    7.2260     7.9536     7.2028     7.8993     6.8315     6.9695 
   H 100   10.3936    11.1622    10.2815    10.8930     3.7365     3.6655 
   H 101    9.0611     9.8370     8.9323     9.5305     4.3799     4.5347 
   H 102    8.6022     9.3246     8.5827     9.2783     6.1079     6.1079 
   H 103    5.2253     5.8036     5.3920     6.1817     9.8069     9.9730 
   H 104   16.3671    17.1094    16.3027    16.9511     6.1816     5.3920 
   H 105    1.9203     1.2045     2.3361     2.4458    14.6079    15.0097 
   H 106    2.3361     2.4459     1.9203     1.2046    13.1590    13.7048 
   H 107   11.7267    12.5237    11.4743    11.9099     1.2046     1.9203 
   H 108   15.1906    15.9877    14.9375    15.3648     2.4458     2.3361 
   H 109    5.9514     6.3574     6.2417     7.0341    11.1933    11.2780 
   H 110   15.9459    16.7226    15.8066    16.3805     4.2523     3.4691 
   H 111    3.1510     3.5623     3.4692     4.2523    11.7318    12.0005 
   H 112   17.9862    18.7380    17.9029    18.5326     7.0341     6.2417 
   H 113    6.2391     6.4566     6.6257     7.3770    12.8098    12.8839 
   H 114   17.1611    17.9476    16.9897    17.5248     4.7982     4.1203 
   H 115    3.6656     3.7364     4.1202     4.7983    13.2828    13.5207 
   H 116   19.0718    19.8389    18.9555    19.5513     7.3769     6.6257 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    0.7971     0.0000 
   H  93    5.7958     6.1852     0.0000 
   H  94    6.6257     7.3769     4.6667     0.0000 
   H  95    8.9998     9.3297     3.2380     6.6237     0.0000 
   H  96    5.3920     6.1816     6.6237     3.2380     9.3240     0.0000 
   H  97    8.6704     9.1823     3.2400     4.5826     2.4522     7.6200 
   H  98    3.4691     4.2523     4.5826     3.2400     7.6200     2.4522 
   H  99    7.4601     8.0494     2.8059     3.0074     3.6739     6.0000 
   H 100    4.1202     4.7982     3.0074     2.8059     6.0000     3.6739 
   H 101    5.0324     5.6010     1.7321     3.1269     4.6201     4.9003 
   H 102    6.5700     7.2321     3.1269     1.7320     4.9003     4.6200 
   H 103   10.4657    11.0433     5.3371     5.2089     4.1077     8.4454 
   H 104    5.2253     5.8036     9.0638     6.6486    12.1218     3.4641 
   H 105   15.5204    15.9156     9.7341    11.3730     6.6486    14.5764 
   H 106   14.2001    14.4411     8.5459    11.5353     5.3370    14.4980 
   H 107    2.3361     2.4458     3.8787     6.2700     6.9282     6.2400 
   H 108    1.9203     1.2046     7.3024     8.5459    10.3923     7.1371 
   H 109   11.7537    12.3829     6.9530     5.8543     5.8080     9.0257 
   H 110    3.1510     3.5623     8.1580     7.1151    11.3782     4.5048 
   H 111   12.5060    13.0134     6.9530     7.6533     4.5826    10.8857 
   H 112    5.9514     6.3574    10.5021     8.3705    13.6359     5.1962 
   H 113   13.3560    13.9930     8.5459     7.3024     7.1371    10.3923 
   H 114    3.6656     3.7365     9.2523     8.6784    12.4900     6.1236 
   H 115   14.0225    14.5539     8.5459     8.8104     6.1809    12.0429 
   H 116    6.2391     6.4566    11.3730     9.7341    14.5764     6.6486 

              H  97      H  98      H  99      H 100      H 101      H 102
              ------------------------------------------------------------------
   H  97    0.0000 
   H  98    6.4201     0.0000 
   H  99    1.6200     4.9003     0.0000 
   H 100    4.9004     1.6199     3.4724     0.0000 
   H 101    3.6740     2.9999     2.4522     1.3800     0.0000 
   H 102    3.0000     3.6739     1.3800     2.4522     1.9436     0.0000 
   H 103    2.1385     7.7951     3.0074     6.4586     5.4429     4.1223 
   H 104   10.7603     4.5048     9.1651     6.1235     7.5028     7.8143 
   H 105    7.1151    13.5349     8.6784    11.9969    10.7058    10.0242 
   H 106    6.9530    12.9411     8.5459    11.3227     9.9445     9.9098 
   H 107    7.0323     3.8242     6.1235     3.4641     3.7288     5.6083 
   H 108   10.3524     5.3763     9.2464     6.0000     6.7958     8.4364 
   H 109    3.8358     8.8104     4.3800     7.6533     6.8180     5.2089 
   H 110   10.4835     4.1223     9.0074     5.5843     6.8857     7.7951 
   H 111    3.8358    10.0957     5.2017     8.6603     7.4970     6.4586 
   H 112   12.3954     6.0360    10.8166     7.6484     9.0240     9.4829 
   H 113    5.3763    10.3524     6.0000     9.2465     8.4365     6.7959 
   H 114   11.8091     5.5844    10.3951     6.9282     8.1526     9.2441 
   H 115    5.3762    11.4661     6.6237    10.0957     8.9941     7.7951 
   H 116   13.5349     7.1151    11.9968     8.6783    10.0241    10.7057 

              H 103      H 104      H 105      H 106      H 107      H 108
              ------------------------------------------------------------------
   H 103    0.0000 
   H 104   11.8154     0.0000 
   H 105    6.2400    17.8380     0.0000 
   H 106    7.1370    17.4330     3.4641     0.0000 
   H 107    9.0240     7.1371    13.5515    11.9968     0.0000 
   H 108   12.2357     6.2400    17.0107    15.4157     3.4641     0.0000 
   H 109    1.7320    12.4797     6.4759     8.1202    10.5020    13.5857 
   H 110   11.9171     2.4522    17.5784    16.7032     5.3763     3.8242 
   H 111    2.4522    14.2302     3.8242     5.3763    10.8166    14.1774 
   H 112   13.5183     1.7321    19.4950    18.9677     8.1202     6.4759 
   H 113    3.2380    13.8564     6.2700     8.5459    12.1218    15.1966 
   H 114   13.3519     3.6739    18.8511    17.7664     6.0000     3.4641 
   H 115    3.6739    15.4516     3.4641     6.0000    12.3953    15.7278 
   H 116   14.7986     3.2380    20.6499    19.9102     8.5459     6.2700 

              H 109      H 110      H 111      H 112      H 113      H 114
              ------------------------------------------------------------------
   H 109    0.0000 
   H 110   12.8847     0.0000 
   H 111    2.8059    14.2086     0.0000 
   H 112   14.2086     2.8059    15.9216     0.0000 
   H 113    1.6200    14.3921     3.2400    15.5885     0.0000 
   H 114   14.3921     1.6200    15.5885     3.2400    15.9216     0.0000 
   H 115    3.2400    15.5884     1.6199    17.1643     2.8059    17.0107 
   H 116   15.5884     3.2400    17.1643     1.6199    17.0107     2.8059 

              H 115      H 116
              ----------------------
   H 115    0.0000 
   H 116   18.4655     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   S   2    0.0000000000
   S   3    0.0000000000
   S   4    0.0000000000
  Na   5    0.0000000000
  Na   6    0.0000000000
  Na   7    0.0000000000
  Na   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   O  12    0.0000000000
   O  13   -1.0000000000
   O  14   -1.0000000000
   O  15    0.0000000000
   O  16    0.0000000000
   O  17    0.0000000000
   O  18    0.0000000000
   O  19   -1.0000000000
   O  20   -1.0000000000
   O  21    0.0000000000
   O  22    0.0000000000
   O  23    0.0000000000
   O  24    0.0000000000
   N  25    0.0000000000
   N  26    0.0000000000
   N  27    0.0000000000
   N  28    0.0000000000
   N  29    0.0000000000
   N  30    0.0000000000
   N  31    0.0000000000
   N  32    0.0000000000
   N  33    0.0000000000
   N  34    0.0000000000
   N  35    0.0000000000
   N  36    0.0000000000
   C  37    0.0000000000
   C  38    0.0000000000
   C  39    0.0000000000
   C  40    0.0000000000
   C  41    0.0000000000
   C  42    0.0000000000
   C  43    0.0000000000
   C  44    0.0000000000
   C  45    0.0000000000
   C  46    0.0000000000
   C  47    0.0000000000
   C  48    0.0000000000
   C  49    0.0000000000
   C  50    0.0000000000
   C  51    0.0000000000
   C  52    0.0000000000
   C  53    0.0000000000
   C  54    0.0000000000
   C  55    0.0000000000
   C  56    0.0000000000
   C  57    0.0000000000
   C  58    0.0000000000
   C  59    0.0000000000
   C  60    0.0000000000
   C  61    0.0000000000
   C  62    0.0000000000
   C  63    0.0000000000
   C  64    0.0000000000
   C  65    0.0000000000
   C  66    0.0000000000
   C  67    0.0000000000
   C  68    0.0000000000
   C  69    0.0000000000
   C  70    0.0000000000
   C  71    0.0000000000
   C  72    0.0000000000
   C  73    0.0000000000
   C  74    0.0000000000
   C  75    0.0000000000
   C  76    0.0000000000
   H  77    0.0000000000
   H  78    0.0000000000
   H  79    0.0000000000
   H  80    0.0000000000
   H  81    0.0000000000
   H  82    0.0000000000
   H  83    0.0000000000
   H  84    0.0000000000
   H  85    0.0000000000
   H  86    0.0000000000
   H  87    0.0000000000
   H  88    0.0000000000
   H  89    0.0000000000
   H  90    0.0000000000
   H  91    0.0000000000
   H  92    0.0000000000
   H  93    0.0000000000
   H  94    0.0000000000
   H  95    0.0000000000
   H  96    0.0000000000
   H  97    0.0000000000
   H  98    0.0000000000
   H  99    0.0000000000
   H 100    0.0000000000
   H 101    0.0000000000
   H 102    0.0000000000
   H 103    0.0000000000
   H 104    0.0000000000
   H 105    0.0000000000
   H 106    0.0000000000
   H 107    0.0000000000
   H 108    0.0000000000
   H 109    0.0000000000
   H 110    0.0000000000
   H 111    0.0000000000
   H 112    0.0000000000
   H 113    0.0000000000
   H 114    0.0000000000
   H 115    0.0000000000
   H 116    0.0000000000


BOND ANGLES
  13    1   15   O-  Sac   O2     90.000
  13    1   16   O-  Sac   O2     90.000
  13    1   45   O-  Sac  Car    179.974
  15    1   16   O2  Sac   O2    179.974
  15    1   45   O2  Sac  Car     90.000
  16    1   45   O2  Sac  Car     90.000
  14    2   17   O-  Sac   O2     90.000
  14    2   18   O-  Sac   O2     90.000
  14    2   46   O-  Sac  Car    179.974
  17    2   18   O2  Sac   O2    179.974
  17    2   46   O2  Sac  Car     90.000
  18    2   46   O2  Sac  Car     90.000
  19    3   21   O-  Sac   O2     89.997
  19    3   22   O-  Sac   O2     90.003
  19    3   71   O-  Sac  Car    179.974
  21    3   22   O2  Sac   O2    179.974
  21    3   71   O2  Sac  Car     90.000
  22    3   71   O2  Sac  Car     90.000
  20    4   23   O-  Sac   O2     90.000
  20    4   24   O-  Sac   O2     90.000
  20    4   72   O-  Sac  Car    179.974
  23    4   24   O2  Sac   O2    179.974
  23    4   72   O2  Sac  Car     90.000
  24    4   72   O2  Sac  Car     90.000
  49    9  105   C3   O3   HO    120.000
  50   10  106   C3   O3   HO    120.002
  51   11  107   C3   O3   HO    120.001
  52   12  108   C3   O3   HO    120.001
  37   25   38   C3  Npl   C3    120.001
  37   25   41   C3  Npl  Car    119.999
  38   25   41   C3  Npl  Car    120.001
  39   26   40   C3  Npl   C3    120.001
  39   26   42   C3  Npl  Car    119.998
  40   26   42   C3  Npl  Car    120.001
  43   27   55  Car  Npl  Car    119.999
  43   27   95  Car  Npl   HC    120.001
  55   27   95  Car  Npl   HC    120.001
  44   28   56  Car  Npl  Car    119.999
  44   28   96  Car  Npl   HC    120.001
  56   28   96  Car  Npl   HC    120.001
  41   29   55  Car  Nar  Car    120.001
  42   30   56  Car  Nar  Car    119.998
  41   31   63  Car  Nar  Car    119.998
  42   32   64  Car  Nar  Car    120.001
  55   33   63  Car  Nar  Car    120.001
  56   34   64  Car  Nar  Car    120.001
  63   35   65  Car  Npl  Car    119.998
  63   35  103  Car  Npl   HC    120.002
  65   35  103  Car  Npl   HC    120.000
  64   36   66  Car  Npl  Car    119.999
  64   36  104  Car  Npl   HC    120.001
  66   36  104  Car  Npl   HC    120.001
  25   37   49  Npl   C3   C3    119.999
  25   37   77  Npl   C3   HC    160.002
  25   37   78  Npl   C3   HC     80.000
  49   37   77   C3   C3   HC     80.000
  49   37   78   C3   C3   HC    160.002
  77   37   78   HC   C3   HC     80.002
  25   38   50  Npl   C3   C3    120.001
  25   38   79  Npl   C3   HC     79.997
  25   38   80  Npl   C3   HC    159.996
  50   38   79   C3   C3   HC    160.002
  50   38   80   C3   C3   HC     80.004
  79   38   80   HC   C3   HC     79.999
  26   39   51  Npl   C3   C3    119.998
  26   39   81  Npl   C3   HC    160.007
  26   39   82  Npl   C3   HC     79.998
  51   39   81   C3   C3   HC     79.995
  51   39   82   C3   C3   HC    160.004
  81   39   82   HC   C3   HC     80.009
  26   40   52  Npl   C3   C3    120.001
  26   40   83  Npl   C3   HC     79.995
  26   40   84  Npl   C3   HC    160.002
  52   40   83   C3   C3   HC    160.004
  52   40   84   C3   C3   HC     79.997
  83   40   84   HC   C3   HC     80.007
  25   41   29  Npl  Car  Nar    120.001
  25   41   31  Npl  Car  Nar    120.001
  29   41   31  Nar  Car  Nar    119.998
  26   42   30  Npl  Car  Nar    119.998
  26   42   32  Npl  Car  Nar    120.001
  30   42   32  Nar  Car  Nar    120.001
  27   43   45  Npl  Car  Car    120.001
  27   43   57  Npl  Car  Car    120.001
  45   43   57  Car  Car  Car    119.998
  28   44   46  Npl  Car  Car    119.999
  28   44   58  Npl  Car  Car    120.001
  46   44   58  Car  Car  Car    120.001
   1   45   43  Sac  Car  Car    119.998
   1   45   53  Sac  Car  Car    120.001
  43   45   53  Car  Car  Car    120.001
   2   46   44  Sac  Car  Car    120.001
   2   46   54  Sac  Car  Car    119.998
  44   46   54  Car  Car  Car    120.001
  53   47   59  Car  Car  Car    120.001
  53   47   61  Car  Car   C2    120.001
  59   47   61  Car  Car   C2    119.999
  54   48   60  Car  Car  Car    119.998
  54   48   62  Car  Car   C2    120.001
  60   48   62  Car  Car   C2    120.001
   9   49   37   O3   C3   C3    120.001
   9   49   85   O3   C3   HC    159.999
   9   49   86   O3   C3   HC     79.990
  37   49   85   C3   C3   HC     80.000
  37   49   86   C3   C3   HC    160.009
  85   49   86   HC   C3   HC     80.009
  10   50   38   O3   C3   C3    120.001
  10   50   87   O3   C3   HC    159.996
  10   50   88   O3   C3   HC     79.997
  38   50   87   C3   C3   HC     80.004
  38   50   88   C3   C3   HC    160.002
  87   50   88   HC   C3   HC     79.999
  11   51   39   O3   C3   C3    120.001
  11   51   89   O3   C3   HC     80.004
  11   51   90   O3   C3   HC    160.002
  39   51   89   C3   C3   HC    159.996
  39   51   90   C3   C3   HC     79.997
  89   51   90   HC   C3   HC     79.999
  12   52   40   O3   C3   C3    120.001
  12   52   91   O3   C3   HC    160.002
  12   52   92   O3   C3   HC     80.004
  40   52   91   C3   C3   HC     79.997
  40   52   92   C3   C3   HC    159.996
  91   52   92   HC   C3   HC     79.999
  45   53   47  Car  Car  Car    120.001
  45   53   93  Car  Car   HC    119.998
  47   53   93  Car  Car   HC    120.002
  46   54   48  Car  Car  Car    119.998
  46   54   94  Car  Car   HC    120.000
  48   54   94  Car  Car   HC    120.002
  27   55   29  Npl  Car  Nar    119.999
  27   55   33  Npl  Car  Nar    120.001
  29   55   33  Nar  Car  Nar    120.001
  28   56   30  Npl  Car  Nar    120.001
  28   56   34  Npl  Car  Nar    120.001
  30   56   34  Nar  Car  Nar    119.998
  43   57   59  Car  Car  Car    119.998
  43   57   97  Car  Car   HC    120.002
  59   57   97  Car  Car   HC    120.000
  44   58   60  Car  Car  Car    120.001
  44   58   98  Car  Car   HC    120.002
  60   58   98  Car  Car   HC    119.998
  47   59   57  Car  Car  Car    120.001
  47   59   99  Car  Car   HC    120.001
  57   59   99  Car  Car   HC    119.998
  48   60   58  Car  Car  Car    120.001
  48   60  100  Car  Car   HC    119.998
  58   60  100  Car  Car   HC    120.001
  47   61   62  Car   C2   C2    120.001
  47   61  101  Car   C2   HC    120.002
  62   61  101   C2   C2   HC    119.997
  48   62   61  Car   C2   C2    120.001
  48   62  102  Car   C2   HC    119.998
  61   62  102   C2   C2   HC    120.002
  31   63   33  Nar  Car  Nar    120.001
  31   63   35  Nar  Car  Npl    119.998
  33   63   35  Nar  Car  Npl    120.001
  32   64   34  Nar  Car  Nar    120.001
  32   64   36  Nar  Car  Npl    120.001
  34   64   36  Nar  Car  Npl    119.999
  35   65   67  Npl  Car  Car    119.998
  35   65   69  Npl  Car  Car    120.001
  67   65   69  Car  Car  Car    120.001
  36   66   68  Npl  Car  Car    120.001
  36   66   70  Npl  Car  Car    120.001
  68   66   70  Car  Car  Car    119.998
  65   67   73  Car  Car  Car    120.001
  65   67  109  Car  Car   HC    119.997
  73   67  109  Car  Car   HC    120.002
  66   68   74  Car  Car  Car    119.998
  66   68  110  Car  Car   HC    120.002
  74   68  110  Car  Car   HC    120.000
  65   69   75  Car  Car  Car    119.999
  65   69  111  Car  Car   HC    120.001
  75   69  111  Car  Car   HC    120.001
  66   70   76  Car  Car  Car    120.001
  66   70  112  Car  Car   HC    119.998
  76   70  112  Car  Car   HC    120.001
   3   71   73  Sac  Car  Car    119.999
   3   71   75  Sac  Car  Car    120.001
  73   71   75  Car  Car  Car    120.001
   4   72   74  Sac  Car  Car    119.999
   4   72   76  Sac  Car  Car    120.001
  74   72   76  Car  Car  Car    120.001
  67   73   71  Car  Car  Car    119.999
  67   73  113  Car  Car   HC    120.001
  71   73  113  Car  Car   HC    120.001
  68   74   72  Car  Car  Car    120.001
  68   74  114  Car  Car   HC    119.998
  72   74  114  Car  Car   HC    120.001
  69   75   71  Car  Car  Car    120.001
  69   75  115  Car  Car   HC    119.998
  71   75  115  Car  Car   HC    120.002
  70   76   72  Car  Car  Car    120.001
  70   76  116  Car  Car   HC    119.998
  72   76  116  Car  Car   HC    120.002


TORSION ANGLES
  13    1   45   43    180.000
  13    1   45   53    180.000
  15    1   45   43      0.026
  15    1   45   53    179.974
  16    1   45   43    179.974
  16    1   45   53      0.026
  14    2   46   44    180.000
  14    2   46   54    180.000
  17    2   46   44      0.026
  17    2   46   54    179.974
  18    2   46   44    179.974
  18    2   46   54      0.026
  19    3   71   73    179.974
  19    3   71   75      0.026
  21    3   71   73    179.974
  21    3   71   75      0.026
  22    3   71   73      0.026
  22    3   71   75    179.974
  20    4   72   74    180.000
  20    4   72   76    180.000
  23    4   72   74      0.026
  23    4   72   76    179.974
  24    4   72   74    179.974
  24    4   72   76      0.026
 105    9   49   37    179.974
 105    9   49   85      0.026
 105    9   49   86      0.026
 106   10   50   38    179.974
 106   10   50   87      0.026
 106   10   50   88      0.026
 107   11   51   39    179.974
 107   11   51   89      0.026
 107   11   51   90      0.026
 108   12   52   40    179.974
 108   12   52   91      0.026
 108   12   52   92      0.026
  38   25   37   49      0.026
  38   25   37   77    179.974
  38   25   37   78    179.974
  41   25   37   49    179.974
  41   25   37   77      0.026
  41   25   37   78      0.026
  37   25   38   50      0.026
  37   25   38   79    179.974
  37   25   38   80    179.974
  41   25   38   50    179.974
  41   25   38   79      0.026
  41   25   38   80      0.026
  37   25   41   29    179.974
  37   25   41   31      0.026
  38   25   41   29      0.026
  38   25   41   31    179.974
  40   26   39   51      0.026
  40   26   39   81    179.974
  40   26   39   82    179.974
  42   26   39   51    179.974
  42   26   39   81      0.026
  42   26   39   82      0.026
  39   26   40   52      0.026
  39   26   40   83    179.974
  39   26   40   84    179.974
  42   26   40   52    179.974
  42   26   40   83      0.026
  42   26   40   84      0.026
  39   26   42   30      0.026
  39   26   42   32    179.974
  40   26   42   30    179.974
  40   26   42   32      0.026
  55   27   43   45    179.974
  55   27   43   57      0.026
  95   27   43   45      0.026
  95   27   43   57    179.974
  43   27   55   29    179.974
  43   27   55   33      0.026
  95   27   55   29      0.026
  95   27   55   33    179.974
  56   28   44   46    179.974
  56   28   44   58      0.026
  96   28   44   46      0.026
  96   28   44   58    179.974
  44   28   56   30      0.026
  44   28   56   34    179.974
  96   28   56   30    179.974
  96   28   56   34      0.026
  55   29   41   25    179.974
  55   29   41   31      0.026
  41   29   55   27    179.974
  41   29   55   33      0.026
  56   30   42   26    179.974
  56   30   42   32      0.026
  42   30   56   28    179.974
  42   30   56   34      0.026
  63   31   41   25    179.974
  63   31   41   29      0.026
  41   31   63   33      0.026
  41   31   63   35    179.974
  64   32   42   26    179.974
  64   32   42   30      0.026
  42   32   64   34      0.026
  42   32   64   36    179.974
  63   33   55   27    179.974
  63   33   55   29      0.026
  55   33   63   31      0.026
  55   33   63   35    179.974
  64   34   56   28    179.974
  64   34   56   30      0.026
  56   34   64   32      0.026
  56   34   64   36    179.974
  65   35   63   31      0.026
  65   35   63   33    179.974
 103   35   63   31    179.974
 103   35   63   33      0.026
  63   35   65   67    179.974
  63   35   65   69      0.026
 103   35   65   67      0.026
 103   35   65   69    179.974
  66   36   64   32      0.026
  66   36   64   34    179.974
 104   36   64   32    179.974
 104   36   64   34      0.026
  64   36   66   68      0.026
  64   36   66   70    179.974
 104   36   66   68    179.974
 104   36   66   70      0.026
  25   37   49    9    179.974
  25   37   49   85      0.026
  25   37   49   86      0.026
  77   37   49    9      0.026
  77   37   49   85    179.974
  77   37   49   86    179.974
  78   37   49    9      0.026
  78   37   49   85    179.974
  78   37   49   86    179.974
  25   38   50   10    179.974
  25   38   50   87      0.026
  25   38   50   88      0.026
  79   38   50   10      0.026
  79   38   50   87    179.974
  79   38   50   88    179.974
  80   38   50   10      0.026
  80   38   50   87    179.974
  80   38   50   88    179.974
  26   39   51   11    179.974
  26   39   51   89      0.026
  26   39   51   90      0.026
  81   39   51   11      0.026
  81   39   51   89    179.974
  81   39   51   90    179.974
  82   39   51   11      0.026
  82   39   51   89    179.974
  82   39   51   90    179.974
  26   40   52   12    179.974
  26   40   52   91      0.026
  26   40   52   92      0.026
  83   40   52   12      0.026
  83   40   52   91    179.974
  83   40   52   92    179.974
  84   40   52   12      0.026
  84   40   52   91    179.974
  84   40   52   92    179.974
  27   43   45    1      0.026
  27   43   45   53    179.974
  57   43   45    1    179.974
  57   43   45   53      0.026
  27   43   57   59    179.974
  27   43   57   97      0.026
  45   43   57   59      0.026
  45   43   57   97    179.974
  28   44   46    2      0.026
  28   44   46   54    179.974
  58   44   46    2    179.974
  58   44   46   54      0.026
  28   44   58   60    179.974
  28   44   58   98      0.026
  46   44   58   60      0.026
  46   44   58   98    179.974
   1   45   53   47    179.974
   1   45   53   93      0.026
  43   45   53   47      0.026
  43   45   53   93    179.974
   2   46   54   48    179.974
   2   46   54   94      0.026
  44   46   54   48      0.026
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  59   47   53   93    179.974
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  53   47   61   62    179.974
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  69   65   67  109    179.974
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  67   65   69  111    179.974
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  70   66   68  110    179.974
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  68   66   70  112    179.974
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  66   70   76  116    179.974
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   3   71   73   67    179.974
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  75   71   73  113    179.974
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  73   71   75  115    179.974
   4   72   74   68    179.974
   4   72   74  114      0.026
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  76   72   74  114    179.974
   4   72   76   70    179.974
   4   72   76  116      0.026
  74   72   76   70      0.026
  74   72   76  116    179.974