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Typhaneoside
Typhaneoside ID: API-28781
CAS:104472-68-6
Supplier:APIchem

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SMILES:O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1Oc1c(oc2c(c1=O)c(O)cc(O)c2)c1cc(OC)c(O)cc1)CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C	ChemMol.com
FORMULA: C34H42O20
MASS: 770.6853
EXACT MASS: 770.2269437
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6458     0.0000 
   O   3    1.7320     3.6055     0.0000 
   O   4    4.5826     2.6457     4.5826     0.0000 
   O   5    2.0000     3.0000     1.0000     3.6055     0.0000 
   O   6    2.0000     1.7320     3.6056     4.3589     3.4641     0.0000 
   O   7    3.4641     2.6457     3.0000     1.7320     2.0000     4.0000 
   O   8    6.0000     3.6056     6.2450     1.7321     5.2915     5.2915 
   O   9    2.0000     4.5826     2.6457     6.5574     3.4641     3.4641 
   O  10    3.4641     6.0828     3.0000     7.5498     4.0000     5.2915 
   O  11    4.0000     6.2450     2.6458     7.0000     3.4641     6.0000 
   O  12    6.0828     4.5826     5.5677     2.0000     4.5826     6.2450 
   O  13    7.9373     6.0828     7.5499     3.4641     6.5575     7.8102 
   O  14    8.5440     6.2450     8.5440     4.0000     7.5498     7.9372 
   O  15    4.5826     3.6055     6.2450     6.0000     6.0828     2.6457 
   O  16    3.4641     1.0000     4.5826     3.0000     4.0000     2.0000 
   O  17    5.2126     2.6555     6.2526     3.4425     5.5707     3.6309 
   O  18    7.6201     5.6344     9.0693     6.9824     8.6118     5.6381 
   O  19    5.5678     6.2450     7.2111     8.8882     7.5498     4.5826 
   O  20    4.5826     6.0828     6.0000     8.6602     6.5574     4.3589 
   C  21    1.0001     1.7320     2.0000     3.6055     1.7321     1.7320 
   C  22    1.7321     2.0000     1.7321     2.9999     1.0001     2.6457 
   C  23    2.6458     1.7320     2.6458     2.0000     1.7321     3.0000 
   C  24    3.0000     1.0000     3.4641     1.7320     2.6458     2.6457 
   C  25    1.7321     1.0000     3.0000     3.4641     2.6458     1.0000 
   C  26    1.0000     3.4641     1.0000     5.0000     1.7320     3.0000 
   C  27    1.7320     4.3589     1.7320     6.0000     2.6457     3.6055 
   C  28    2.6457     5.1961     2.0000     6.5574     2.9999     4.5826 
   C  29    4.0000     1.7320     4.3589     1.0000     3.4641     3.4641 
   C  30    2.9999     5.2915     1.7320     6.2449     2.6457     5.0000 
   C  31    2.6457     4.5826     1.0000     5.2915     1.7320     4.5826 
   C  32    5.5678     3.4641     5.5678     1.0001     4.5826     5.1962 
   C  33    6.2450     4.3589     6.0000     1.7321     5.0001     6.0828 
   C  34    7.2111     5.1962     7.0000     2.6458     6.0000     6.9282 
   C  35    7.5499     5.2915     7.5498     3.0000     6.5575     7.0000 
   C  36    7.0000     4.5826     7.2111     2.6458     6.2450     6.2450 
   C  37    3.4641     5.0000     1.7320     5.1961     2.0000     5.2915 
   C  38    7.5498     5.0000     7.9372     3.4641     7.0000     6.5574 
   C  39    3.0000     2.0000     4.5826     4.5826     4.3589     1.0000 
   C  40    3.6056     3.0000     5.2915     5.5678     5.1962     1.7320 
   C  41    3.6055     1.7320     5.0000     4.0000     4.5826     1.7320 
   C  42    4.5826     2.6458     6.0000     4.5826     5.5678     2.6458 
   C  43    3.4641     3.6055     5.1962     6.2450     5.2915     2.0000 
   C  44    5.0001     3.4641     6.5575     5.5678     6.2450     3.0000 
   C  45    5.3125     3.0072     6.5702     4.3383     6.0070     3.4922 
   C  46    6.0416     4.4034     7.5929     6.2861     7.2553     4.0415 
   C  47    4.3589     4.5826     6.0828     7.2111     6.2450     3.0000 
   C  48    2.6458     3.4641     4.3589     6.0827     4.5826     1.7320 
   C  49    6.3061     4.0488     7.6041     5.2126     7.0487     4.4241 
   C  50    6.6283     4.6477     8.0693     6.1309     7.6169     4.6536 
   C  51    4.5826     5.2915     6.2450     7.9372     6.5574     3.6055 
   C  52    3.0000     4.3589     4.5826     6.9282     5.0000     2.6458 
   C  53    4.0000     5.1962     5.5678     7.8102     6.0000     3.4641 
   C  54    6.0000     7.0000     7.5498     9.6437     8.0000     5.2915 
   H  55    0.8743     2.2901     1.3800     3.8242     1.2347     2.2901 
   H  56    1.2347     2.3716     1.2347     3.6200     0.8743     2.6009 
   H  57    3.2380     1.8397     3.2380     1.3800     2.2901     3.3533 
   H  58    3.3533     0.8743     4.0130     1.8397     3.2380     2.6008 
   H  59    1.2347     1.6199     2.7431     4.0130     2.6009     0.8743 
   H  60    0.8743     3.5191     1.6200     5.3371     2.2901     2.7431 
   H  61    1.2347     3.8787     1.8397     5.7153     2.6008     3.0074 
   H  62    2.6008     5.2330     2.3715     6.8179     3.3532     4.4186 
   H  63    4.5875     2.1829     4.9779     1.0812     4.0761     3.8917 
   H  64    3.9400     1.4156     4.5430     1.5967     3.7221     3.1022 
   H  65    3.3532     5.4428     1.8396     6.1256     2.6008     5.3371 
   H  66    2.6008     4.2029     0.8743     4.7100     1.2347     4.4187 
   H  67    5.3763     3.5191     5.2004     0.8743     4.2029     5.2330 
   H  68    5.6519     3.8787     5.3800     1.2347     4.3800     5.5843 
   H  69    7.0644     5.2330     6.7116     2.6009     5.7153     6.9559 
   H  70    7.8170     5.4429     7.9351     3.3533     6.9531     7.1151 
   H  71    6.7115     4.2029     7.0643     2.6009     6.1257     5.8141 
   H  72    2.6200     3.3533     1.4158     3.4849     0.6200     4.0131 
   H  73    4.0130     2.8292     3.6200     1.2347     2.6200     4.3433 
   H  74    3.8121     5.5456     2.1114     5.8161     2.5558     5.7166 
   H  75    4.0130     5.3371     2.2901     5.2330     2.3715     5.7745 
   H  76    3.1995     4.4738     1.5200     4.5761     1.4955     4.9080 
   H  77    2.6200     5.1928     3.1408     7.1725     4.0130     4.0131 
   H  78    4.0130     6.6018     3.3533     7.9350     4.3433     5.8809 
   H  79    8.0561     5.5456     8.3563     3.8121     7.3996     7.1345 
   H  80    7.9351     5.3371     8.4158     4.0131     7.4970     6.8180 
   H  81    7.0617     4.4738     7.5459     3.1995     6.6344     5.9889 
   H  82    4.3433     6.4222     2.8292     6.9386     3.5191     6.3328 
   H  83    6.6018     5.1927     5.9770     2.6200     5.0104     6.8428 
   H  84    8.5255     6.6018     8.1660     4.0130     7.1725     8.3333 
   H  85    8.8162     6.4222     8.9210     4.3434     7.9351     8.0774 
   H  86    6.3696     4.9111     7.9732     6.8816     7.6935     4.3807 
   H  87    4.8708     4.8212     6.6018     7.4070     6.7056     3.3533 
   H  88    2.0699     2.9435     3.7980     5.5285     3.9755     1.2346 
   H  89    6.7673     4.3962     7.9902     5.2551     7.3800     4.9366 
   H  90    2.7431     4.4726     4.2029     6.9559     4.7206     2.8292 
   H  91    5.7566     3.1513     6.7110     3.4964     5.9779     4.2350 
   H  92    8.0072     5.8899     9.3973     7.0161     8.8870     6.0489 
   H  93    4.4186     6.1647     5.7153     8.6824     6.3470     4.4726 
   H  94    6.5442     7.3996     8.1225    10.0449     8.5425     5.7166 
   H  95    6.3328     7.4970     7.8169    10.1333     8.3273     5.7745 
   H  96    5.4719     6.6344     6.9853     9.2665     7.4695     4.9081 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.4641     0.0000 
   O   9    5.2915     8.0000     0.0000 
   O  10    6.0000     9.1652     2.0000     0.0000 
   O  11    5.2915     8.7178     3.4641     2.0000     0.0000 
   O  12    2.6457     2.6458     7.9372     8.5440     7.5498     0.0000 
   O  13    4.5826     3.0000     9.8489    10.5357     9.5394     2.0000 
   O  14    5.5677     2.6457    10.5356    11.5326    10.8166     3.4641 
   O  15    6.2450     6.2450     5.5677     7.5498     8.5440     8.0000 
   O  16    3.4641     3.4641     5.2915     6.9282     7.2111     5.0000 
   O  17    4.5724     2.9654     7.0211     8.6767     8.8964     5.2642 
   O  18    7.9989     6.2868     8.9580    10.8869    11.6026     8.7664 
   O  19    8.5440     9.5394     5.1962     7.0000     8.6603    10.8166 
   O  20    7.9373     9.6437     3.6055     5.1962     7.0000    10.4403 
   C  21    2.6457     5.0000     3.0000     4.3590     4.5826     5.1961 
   C  22    1.7320     4.5826     3.6056     4.5826     4.3590     4.3589 
   C  23    1.0000     3.6055     4.5826     5.5678     5.1962     3.4641 
   C  24    1.7320     3.0000     5.0000     6.2450     6.0828     3.6055 
   C  25    3.0000     4.5826     3.6055     5.1962     5.5678     5.2915 
   C  26    3.6056     6.5575     1.7320     2.6458     3.0000     6.2450 
   C  27    4.5826     7.5498     1.0000     1.7321     2.6458     7.2111 
   C  28    5.0000     8.1853     1.7320     1.0001     1.7321     7.5498 
   C  29    2.0000     2.0000     6.0000     7.2111     6.9282     3.0000 
   C  30    4.5826     7.9372     2.6457     1.7321     1.0001     6.9999 
   C  31    3.6055     7.0000     3.0000     2.6458     1.7321     6.0000 
   C  32    2.6458     1.0000     7.5499     8.5441     7.9373     1.7321 
   C  33    3.0000     1.7320     8.1854     9.0001     8.1854     1.0001 
   C  34    4.0000     2.0000     9.1651    10.0000     9.1652     1.7321 
   C  35    4.5826     1.7320     9.5394    10.5357     9.8489     2.6458 
   C  36    4.3589     1.0000     9.0000    10.1489     9.6437     3.0000 
   C  37    3.4641     6.9282     4.0000     3.4641     2.0000     5.5677 
   C  38    5.1961     1.7320     9.5393    10.8166    10.4403     4.0000 
   C  39    4.5826     5.1962     4.3589     6.2450     7.0000     6.5574 
   C  40    5.5678     6.0828     4.5826     6.5575     7.5499     7.5498 
   C  41    4.3589     4.3589     5.1961     7.0000     7.5498     6.0000 
   C  42    5.1962     4.5826     6.0828     7.9373     8.5441     6.5574 
   C  43    6.0000     6.9282     4.0000     6.0000     7.2111     8.1853 
   C  44    6.0828     5.5678     6.2450     8.1854     9.0001     7.5498 
   C  45    5.2837     3.9654     6.9562     8.7417     9.1803     6.2195 
   C  46    6.9722     6.0348     7.2476     9.2029    10.0416     8.2252 
   C  47    7.0000     7.8102     4.5826     6.5575     7.9373     9.1651 
   C  48    5.5678     7.0000     3.0000     5.0001     6.2450     7.9372 
   C  49    6.2775     4.5755     7.8768     9.7077    10.2057     7.0063 
   C  50    7.0585     5.5992     8.0079     9.9199    10.6060     7.9794 
   C  51    7.5498     8.6602     4.3589     6.2450     7.8103     9.8488 
   C  52    6.2450     7.9373     2.6457     4.5826     6.0828     8.7178 
   C  53    7.2111     8.7178     3.4641     5.2915     6.9282     9.6437 
   C  54    9.1652    10.3923     5.2915     6.9282     8.7178    11.5326 
   H  55    2.6009     5.3371     2.7430     3.8787     3.9755     5.2330 
   H  56    2.2901     5.1928     3.0074     3.9755     3.8787     4.9340 
   H  57    0.8743     3.0074     5.1927     6.1810     5.7415     2.9435 
   H  58    2.2900     2.7431     5.3370     6.7055     6.6486     3.8242 
   H  59    3.3533     5.1927     3.0074     4.6696     5.2005     5.7744 
   H  60    4.0601     6.8180     1.2346     2.6009     3.3533     6.7055 
   H  61    4.4187     7.1976     0.8743     2.2901     3.2380     7.0643 
   H  62    5.3371     8.3955     1.2346     0.8744     2.2901     7.9350 
   H  63    2.5068     1.4332     6.5860     7.8279     7.5396     2.9561 
   H  64    2.5068     2.1943     5.9239     7.2796     7.1640     3.5889 
   H  65    4.4186     7.8437     3.2380     2.2901     0.8744     6.7114 
   H  66    3.0074     6.4284     3.3533     3.2380     2.2901     5.3800 
   H  67    2.2146     1.6200     7.3256     8.1966     7.4796     1.2347 
   H  68    2.3800     1.8397     7.5805     8.3800     7.5805     0.8743 
   H  69    3.7289     2.3716     8.9814     9.7049     8.7719     1.2347 
   H  70    5.0105     1.8397     9.8155    10.9007    10.2988     3.2380 
   H  71    4.3318     0.8743     8.7065     9.9521     9.5669     3.3533 
   H  72    1.7733     5.2101     4.0130     4.3433     3.5191     4.2029 
   H  73    0.6200     2.9436     5.8808     6.6200     5.8809     2.0699 
   H  74    4.0841     7.5482     4.0478     3.1995     1.4956     6.1504 
   H  75    3.5191     6.9559     4.6200     4.0131     2.3716     5.3762 
   H  76    2.8441     6.3082     4.0478     3.8121     2.5559     4.9941 
   H  77    5.8809     8.6201     0.6201     1.7732     3.5191     8.5255 
   H  78    6.3328     9.5825     2.6200     0.6200     1.7732     8.8161 
   H  79    5.5322     2.1114    10.0523    11.2716    10.8121     4.0478 
   H  80    5.7415     2.2901     9.9098    11.2555    10.9511     4.6201 
   H  81    4.9155     1.5200     9.0399    10.3788    10.0929     4.0477 
   H  82    5.2101     8.6686     4.0131     2.6200     0.6200     7.3256 
   H  83    3.1407     3.1408     8.4157     8.9210     7.8169     0.6200 
   H  84    5.1927     3.3533    10.4481    11.1537    10.1570     2.6200 
   H  85    5.9770     2.8292    10.8150    11.8931    11.2555     4.0131 
   H  86    7.5118     6.6546     7.4387     9.4189    10.3602     8.8303 
   H  87    7.3297     7.8743     5.1927     7.1725     8.5255     9.3864 
   H  88    4.9562     6.5241     2.7431     4.7207     5.8142     7.3542 
   H  89    6.4581     4.4187     8.3996    10.1970    10.6135     6.9487 
   H  90    6.1257     8.0774     2.0699     3.9755     5.5285     8.6686 
   H  91    4.8092     2.7056     7.5989     9.2167     9.3565     5.1790 
   H  92    8.1436     6.1752     9.4220    11.3270    11.9652     8.7230 
   H  93    7.8437     9.7593     3.2069     4.6695     6.5242    10.3992 
   H  94    9.6423    10.7158     5.9014     7.5482     9.3339    11.9603 
   H  95    9.5825    10.9336     5.4428     6.9559     8.8105    11.9968 
   H  96    8.7060    10.0966     4.6842     6.3082     8.1022    11.1230 

              O  13      O  14      O  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.0000     0.0000 
   O  15    9.1652     8.7178     0.0000 
   O  16    6.2450     6.0828     3.0000     0.0000 
   O  17    5.9654     5.2535     3.5022     1.7487     0.0000 
   O  18    9.2016     8.0245     3.5303     4.6485     3.5399     0.0000 
   O  19   12.2882    12.1243     3.6055     6.0827     7.0373     6.6094 
   O  20   12.1244    12.2882     4.5826     6.2450     7.5836     7.9976 
   C  21    7.0000     7.5498     4.3589     2.6457     4.3712     7.0693 
   C  22    6.2450     6.9999     5.1961     2.9999     4.5868     7.6173 
   C  23    5.2915     6.0000     5.2915     2.6457     3.9970     7.2755 
   C  24    5.1962     5.5677     4.5826     1.7320     2.9971     6.3083 
   C  25    6.9282     7.2111     3.4641     1.7320     3.4806     6.0693 
   C  26    8.1854     9.0000     5.5677     4.3589     6.0963     8.6142 
   C  27    9.1651    10.0000     6.0000     5.1961     6.9446     9.2355 
   C  28    9.5394    10.5356     6.9999     6.0827     7.8244    10.2192 
   C  29    4.3589     4.5826     5.0000     2.0000     2.6305     6.1404 
   C  30    9.0000    10.1488     7.5498     6.2449     7.9468    10.6057 
   C  31    8.0000     9.1651     7.2111     5.5677     7.2173    10.0693 
   C  32    2.6457     2.9999     6.5574     3.6056     3.5760     7.0472 
   C  33    1.7320     2.6457     7.5498     4.5826     4.5517     7.9819 
   C  34    1.0000     1.7320     8.1854     5.2915     4.9654     8.2232 
   C  35    1.7320     1.0000     7.9373     5.1962     4.5455     7.5817 
   C  36    2.6457     1.7320     7.0000     4.3589     3.5681     6.5904 
   C  37    7.5498     8.8881     7.9372     6.0000     7.5511    10.6037 
   C  38    3.4641     2.0000     6.9282     4.5826     3.4260     6.0246 
   C  39    7.9373     7.8102     1.7320     1.7320     3.0315     4.6529 
   C  40    8.8882     8.6602     1.0000     2.6457     3.6413     4.4273 
   C  41    7.2111     6.9282     2.0000     1.0000     2.0316     4.0694 
   C  42    7.5498     7.0000     1.7321     1.7321     1.7702     3.0693 
   C  43    9.6437     9.5394     1.7320     3.4641     4.6176     5.2623 
   C  44    8.5440     7.9372     1.0001     2.6458     2.6838     2.7152 
   C  45    6.9654     6.2039     2.6903     2.0073     1.0000     2.7153 
   C  46    9.0347     8.2134     1.7603     3.5081     3.0693     1.7702 
   C  47   10.5830    10.3923     2.0000     4.3589     5.3283     5.3519 
   C  48    9.5394     9.6436     2.6457     3.6055     5.0314     6.1506 
   C  49    7.5373     6.5282     3.0694     3.0490     1.7702     1.7702 
   C  50    8.5718     7.5630     2.7088     3.6691     2.7152     1.0000 
   C  51   11.3578    11.2694     2.9999     5.1961     6.2812     6.3034 
   C  52   10.3923    10.5830     3.4641     4.5826     6.0315     6.9943 
   C  53   11.2694    11.3578     3.6055     5.2915     6.5915     7.0620 
   C  54   13.0767    13.0000     4.5826     6.9282     7.9741     7.6010 
   H  55    7.1151     7.8169     4.9340     3.2380     4.9446     7.6893 
   H  56    6.8429     7.6200     5.2330     3.3533     5.0182     7.8857 
   H  57    4.7101     5.3800     5.4428     2.6008     3.7204     7.1262 
   H  58    5.2330     5.3763     4.2029     1.2347     2.3772     5.7143 
   H  59    7.4716     7.8143     3.5191     2.2900     4.0321     6.4028 
   H  60    8.6142     9.3254     5.2004     4.3318     6.0805     8.3797 
   H  61    8.9814     9.7048     5.3800     4.6695     6.4169     8.6275 
   H  62    9.9098    10.8149     6.7114     6.0633     7.8120    10.0223 
   H  63    4.0506     4.0630     5.1441     2.1944     2.3648     5.9043 
   H  64    4.8281     4.8384     4.4225     1.4332     2.0670     5.5441 
   H  65    8.7065     9.9520     7.9350     6.4221     8.0841    10.8846 
   H  66    7.3800     8.5571     7.0643     5.2004     6.7996     9.7734 
   H  67    2.6009     3.3533     6.8179     3.8242     4.0334     7.5467 
   H  68    2.2901     3.2380     7.1975     4.2029     4.3911     7.8925 
   H  69    0.8743     2.2900     8.3955     5.4428     5.3043     8.6551 
   H  70    2.2901     0.8743     7.8438     5.2331     4.3807     7.2250 
   H  71    3.2380     2.2901     6.4284     3.8787     2.9696     5.9773 
   H  72    6.1988     7.3256     6.6018     4.3433     5.8185     8.9876 
   H  73    3.9755     4.9562     6.4222     3.5191     4.4037     7.9026 
   H  74    8.1225     9.4933     8.3563     6.5442     8.1250    11.1195 
   H  75    7.3256     8.7695     8.4157     6.3328     7.8154    10.9678 
   H  76    6.9852     8.2852     7.5459     5.4718     6.9852    10.0997 
   H  77   10.4482    11.1537     5.9770     5.8809     7.6014     9.4206 
   H  78   10.8150    11.8930     8.1660     7.4715     9.2176    11.4897 
   H  79    3.1995     1.4956     7.5482     5.1724     4.0459     6.5656 
   H  80    4.0130     2.3716     6.9559     4.8213     3.4822     5.7336 
   H  81    3.8121     2.5558     6.3082     4.0019     2.8060     5.5002 
   H  82    9.2965    10.6613     8.9210     7.4070     9.0536    11.8842 
   H  83    1.7733     3.5191     8.6200     5.6200     5.8527     9.3373 
   H  84    0.6200     1.7732     9.5825     6.7056     6.2970     9.4190 
   H  85    2.6200     0.6201     8.6686     6.1648     5.1718     7.7286 
   H  86    9.6546     8.8222     1.8710     4.0532     3.6892     1.8859 
   H  87   10.7175    10.4108     1.7732     4.4726     5.2478     4.8971 
   H  88    8.9913     9.1697     2.8291     3.2069     4.7494     6.2341 
   H  89    7.3162     6.1727     3.6893     3.4079     1.8859     1.8859 
   H  90   10.4108    10.7175     4.0130     4.8212     6.3623     7.5386 
   H  91    5.6759     4.7972     4.0539     2.3086     0.6201     3.5985 
   H  92    9.0239     7.7398     4.0782     4.8917     3.5984     0.6200 
   H  93   12.1402    12.4042     5.0104     6.4221     7.8493     8.4777 
   H  94   13.4554    13.3004     4.7390     7.2581     8.1987     7.5511 
   H  95   13.5796    13.5515     5.1927     7.4716     8.5621     8.2168 
   H  96   12.7170    12.7227     4.5067     6.6400     7.7925     7.7007 

              O  19      O  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    2.0000     0.0000 
   C  21    6.0000     5.2915     0.0000 
   C  22    7.0000     6.2450     1.0000     0.0000 
   C  23    7.5498     7.0000     1.7320     1.0000     0.0000 
   C  24    7.2111     6.9282     2.0000     1.7320     1.0000     0.0000 
   C  25    5.5678     5.1962     1.0000     1.7320     2.0000     1.7320 
   C  26    6.2450     5.0000     1.7321     2.0000     3.0000     3.6055 
   C  27    6.0828     4.5826     2.6458     3.0000     4.0000     4.5826 
   C  28    6.9282     5.2915     3.4641     3.6055     4.5826     5.2915 
   C  29    7.9372     7.8102     2.9999     2.6457     1.7320     1.0000 
   C  30    7.8102     6.2450     3.6055     3.4641     4.3589     5.1961 
   C  31    7.9373     6.5574     3.0000     2.6458     3.4641     4.3589 
   C  32    9.6437     9.5394     4.5826     4.0000     3.0000     2.6458 
   C  33   10.5830    10.3923     5.2915     4.5826     3.6056     3.4641 
   C  34   11.3578    11.2694     6.2450     5.5677     4.5826     4.3589 
   C  35   11.2694    11.3578     6.5574     6.0000     5.0000     4.5826 
   C  36   10.3923    10.5830     6.0000     5.5677     4.5826     4.0000 
   C  37    8.8882     7.5498     3.6056     3.0000     3.6055     4.5826 
   C  38   10.4403    10.8166     6.5574     6.2449     5.2915     4.5826 
   C  39    4.3589     4.5826     2.6457     3.4641     3.6055     3.0000 
   C  40    3.4641     4.0000     3.4641     4.3589     4.5826     4.0000 
   C  41    5.1961     5.5677     2.9999     3.6055     3.4641     2.6457 
   C  42    5.2915     6.0000     4.0000     4.5826     4.3589     3.4641 
   C  43    2.6457     3.0000     3.6055     4.5826     5.0000     4.5826 
   C  44    4.5826     5.5678     4.5826     5.2915     5.1962     4.3589 
   C  45    6.2893     7.0415     4.5977     5.0070     4.5812     3.6019 
   C  46    5.0070     6.2639     5.6113     6.2893     6.1272     5.2402 
   C  47    1.7320     2.6458     4.5826     5.5678     6.0000     5.5678 
   C  48    3.0000     2.6458     3.0000     4.0000     4.5826     4.3589 
   C  49    6.6240     7.6205     5.6239     6.0487     5.6079     4.6208 
   C  50    6.0487     7.2708     6.0693     6.6240     6.3072     5.3519 
   C  51    1.0000     1.7321     5.0000     6.0000     6.5574     6.2450 
   C  52    2.6458     1.7320     3.6056     4.5826     5.2915     5.1962 
   C  53    1.7321     1.0000     4.5826     5.5678     6.2450     6.0828 
   C  54    1.0001     1.7320     6.5574     7.5498     8.1854     7.9373 
   H  55    6.3328     5.4428     0.6201     0.8743     1.8397     2.3716 
   H  56    6.7115     5.8142     0.8743     0.6201     1.6200     2.2901 
   H  57    7.9350     7.4970     2.2900     1.6199     0.6200     0.8743 
   H  58    7.0643     6.9559     2.3715     2.2900     1.6199     0.6200 
   H  59    5.2004     4.6695     0.8743     1.8397     2.3716     2.2900 
   H  60    5.6520     4.3800     1.8397     2.3716     3.3533     3.8242 
   H  61    5.5843     4.2029     2.2146     2.7431     3.7289     4.2029 
   H  62    6.3988     4.7100     3.5191     3.8242     4.8212     5.4428 
   H  63    8.2566     8.2506     3.5888     3.2656     2.3451     1.5968 
   H  64    7.4664     7.4597     2.9561     2.8113     2.0295     1.0813 
   H  65    8.3704     6.8428     3.8242     3.5191     4.3318     5.2330 
   H  66    8.0774     6.8179     2.7431     2.2146     2.9436     3.8787 
   H  67    9.7593     9.5270     4.4186     3.7288     2.7430     2.6008 
   H  68   10.1225     9.8602     4.7100     3.9754     3.0074     2.9435 
   H  69   11.4562    11.2590     6.1257     5.3763     4.4187     4.3318 
   H  70   11.2590    11.4562     6.8180     6.3328     5.3371     4.8213 
   H  71    9.8602    10.1225     5.7152     5.3762     4.4186     3.7289 
   H  72    8.1661     7.1725     2.2901     1.4158     1.8397     2.8292 
   H  73    8.9210     8.4157     3.1407     2.2900     1.4158     1.8397 
   H  74    9.0888     7.6458     4.0751     3.5505     4.2047     5.1724 
   H  75    9.4829     8.1660     4.0601     3.3533     3.8242     4.8212 
   H  76    8.7271     7.5040     3.1879     2.4825     3.0148     4.0019 
   H  77    5.2331     3.4849     3.6201     4.2101     5.1928     5.6200 
   H  78    7.5792     5.7415     4.8708     5.0105     5.9770     6.7055 
   H  79   11.0575    11.4136     7.0588     6.6897     5.7166     5.0675 
   H  80   10.5178    11.0048     6.9530     6.7055     5.7745     5.0105 
   H  81    9.8233    10.2224     6.0779     5.8322     4.9080     4.1339 
   H  82    9.2024     7.5792     4.8213     4.4727     5.2331     6.1648 
   H  83   11.4195    11.0075     5.7414     4.8707     4.0130     4.2100 
   H  84   12.7736    12.6651     7.5792     6.8428     5.8808     5.7415 
   H  85   12.1402    12.4042     7.8169     7.3297     6.3328     5.8193 
   H  86    4.7260     6.1414     6.0158     6.7453     6.6422     5.7817 
   H  87    1.8396     3.1408     5.0104     5.9770     6.3328     5.8193 
   H  88    3.6200     3.1408     2.3800     3.3800     3.9755     3.7979 
   H  89    7.2396     8.2364     6.0346     6.3837     5.8628     4.8642 
   H  90    3.1408     1.8397     3.4849     4.4187     5.2100     5.2330 
   H  91    7.6187     8.2005     4.8821     5.0133     4.3394     3.3510 
   H  92    7.2242     8.5857     7.4016     7.8877     7.4757     6.4903 
   H  93    2.6200     0.6200     5.2100     6.1257     6.9386     6.9559 
   H  94    1.1766     2.3520     7.0588     8.0561     8.6545     8.3563 
   H  95    1.6200     1.8397     6.9530     7.9350     8.6142     8.4157 
   H  96    1.1767     1.1121     6.0780     7.0617     7.7374     7.5460 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.6458     0.0000 
   C  27    3.4641     1.0000     0.0000 
   C  28    4.3589     1.7320     1.0000     0.0000 
   C  29    2.6457     4.5826     5.5677     6.2449     0.0000 
   C  30    4.5826     2.0000     1.7320     1.0000     6.0827     0.0000 
   C  31    4.0000     1.7320     2.0000     1.7320     5.1961     1.0000 
   C  32    4.3589     6.0000     7.0000     7.5498     1.7321     7.2111 
   C  33    5.1962     6.5575     7.5499     8.0000     2.6458     7.5498 
   C  34    6.0828     7.5499     8.5440     9.0000     3.4641     8.5440 
   C  35    6.2450     8.0000     9.0000     9.5393     3.6056     9.1651 
   C  36    5.5677     7.5498     8.5440     9.1651     3.0000     8.8881 
   C  37    4.5826     2.6457     3.0000     2.6457     5.2915     1.7320 
   C  38    6.0000     8.1853     9.1651     9.8488     3.6055     9.6436 
   C  39    1.7320     4.0000     4.5826     5.5677     3.6055     6.0000 
   C  40    2.6457     4.5826     5.0000     6.0000     4.5826     6.5574 
   C  41    2.0000     4.5826     5.2915     6.2449     3.0000     6.5574 
   C  42    3.0000     5.5678     6.2450     7.2111     3.6056     7.5498 
   C  43    3.0000     4.3589     4.5826     5.5677     5.2915     6.2450 
   C  44    3.6056     6.0000     6.5575     7.5498     4.5826     8.0000 
   C  45    3.6230     6.2639     7.0228     7.9582     3.4483     8.2014 
   C  46    4.6264     7.0415     7.5893     8.5837     5.3335     9.0415 
   C  47    4.0000     5.1962     5.2915     6.2450     6.2450     7.0000 
   C  48    2.6457     3.4641     3.6056     4.5826     5.1961     5.2915 
   C  49    4.6402     7.2708     8.0001     8.9498     4.3833     9.2226 
   C  50    5.0693     7.6205     8.2564     9.2362     5.2484     9.6098 
   C  51    4.5826     5.2915     5.1962     6.0828     7.0000     6.9282 
   C  52    3.4641     3.6055     3.4641     4.3589     6.0828     5.1961 
   C  53    4.3589     4.5826     4.3589     5.1961     6.9282     6.0827 
   C  54    6.2450     6.5574     6.2450     7.0000     8.7178     7.9372 
   H  55    1.6200     1.2347     2.2146     2.9435     3.3533     3.0073 
   H  56    1.8397     1.3800     2.3800     3.0073     3.2380     2.9435 
   H  57    2.3716     3.6200     4.6200     5.1927     1.2347     4.9339 
   H  58    1.8396     4.0601     5.0104     5.7744     0.8743     5.7414 
   H  59    0.6200     2.2146     2.9436     3.8787     3.2379     4.2029 
   H  60    2.6009     0.6200     0.8743     1.8396     4.8212     2.3715 
   H  61    2.9436     0.8743     0.6200     1.6199     5.2004     2.2900 
   H  62    4.3318     1.8396     0.8743     0.6200     6.4221     1.6200 
   H  63    3.1512     5.1957     6.1774     6.8636     0.6200     6.7003 
   H  64    2.4059     4.6339     5.5909     6.3409     0.6200     6.2747 
   H  65    4.8212     2.3715     2.2901     1.6200     6.0633     0.6200 
   H  66    3.7289     1.8397     2.3716     2.2900     4.6695     1.6199 
   H  67    4.3318     5.7153     6.7115     7.1975     1.8397     6.7958 
   H  68    4.6695     5.9434     6.9343     7.3799     2.2146     6.9342 
   H  69    6.0634     7.3256     8.3093     8.7066     3.5192     8.1966 
   H  70    6.4222     8.3274     9.3255     9.9098     3.8243     9.5825 
   H  71    5.2004     7.3256     8.3093     8.9813     2.7431     8.7695 
   H  72    3.1408     2.2901     3.1407     3.3532     3.5191     2.8291 
   H  73    3.3533     4.2100     5.1927     5.6199     1.7732     5.1927 
   H  74    5.0675     2.9083     3.0634     2.5121     5.9014     1.5200 
   H  75    5.0104     3.2380     3.6200     3.2380     5.4428     2.2901 
   H  76    4.1339     2.5121     3.0634     2.9083     4.6841     2.1114 
   H  77    4.2101     2.2901     1.4158     1.8397     6.6200     2.8292 
   H  78    5.7415     3.1408     2.2901     1.4158     7.6540     1.8397 
   H  79    6.5442     8.6545     9.6423    10.2943     4.0750    10.0449 
   H  80    6.3328     8.6142     9.5825    10.2987     4.0602    10.1333 
   H  81    5.4718     7.7374     8.7059     9.4230     3.1879     9.2664 
   H  82    5.8194     3.3533     3.1408     2.2901     6.9559     1.4158 
   H  83    5.8808     6.7055     7.6540     7.9350     3.6200     7.3296 
   H  84    7.4716     8.7923     9.7747    10.1569     4.8708     9.6199 
   H  85    7.4071     9.3255    10.3240    10.9006     4.8213    10.5567 
   H  86    5.0497     7.3663     7.8513     8.8506     5.9200     9.3618 
   H  87    4.3433     5.7415     5.8808     6.8428     6.4222     7.5792 
   H  88    2.0699     2.9436     3.2069     4.2029     4.6695     4.8399 
   H  89    5.0700     7.7142     8.4786     9.4127     4.5036     9.6402 
   H  90    3.5192     3.2069     2.9435     3.7979     6.1647     4.6695 
   H  91    4.0291     6.6136     7.4861     8.3452     2.8154     8.4227 
   H  92    6.4048     8.9932     9.6544    10.6287     6.2285    10.9728 
   H  93    5.2330     4.7206     4.2029     4.8399     7.8742     5.8142 
   H  94    6.6898     7.1345     6.8484     7.6141     9.1009     8.5468 
   H  95    6.7056     6.8179     6.4222     7.1151     9.2230     8.0774 
   H  96    5.8323     5.9890     5.6451     6.3870     8.3631     7.3294 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    6.2450     0.0000 
   C  33    6.5575     1.0000     0.0000 
   C  34    7.5498     1.7320     1.0000     0.0000 
   C  35    8.1853     2.0000     1.7320     1.0000     0.0000 
   C  36    7.9372     1.7320     2.0000     1.7320     1.0000     0.0000 
   C  37    1.0000     6.0828     6.2450     7.2111     7.9372     7.8102 
   C  38    8.7177     2.6457     2.9999     2.6457     1.7320     1.0000 
   C  39    5.5677     5.2915     6.2450     7.0000     6.9282     6.0828 
   C  40    6.2450     6.2450     7.2111     7.9373     7.8102     6.9282 
   C  41    6.0000     4.5826     5.5678     6.2450     6.0828     5.1962 
   C  42    7.0000     5.0000     6.0000     6.5574     6.2450     5.2915 
   C  43    6.0828     7.0000     7.9373     8.7178     8.6602     7.8102 
   C  44    7.5499     6.0000     7.0000     7.5498     7.2111     6.2450 
   C  45    7.5618     4.5539     5.5379     5.9654     5.5292     4.5433 
   C  46    8.5869     6.5956     7.5875     8.0347     7.5812     6.5882 
   C  47    6.9282     7.9373     8.8882     9.6437     9.5394     8.6602 
   C  48    5.1962     6.9282     7.8102     8.6602     8.7178     7.9372 
   C  49    8.5976     5.2946     6.2443     6.5462     5.9796     4.9797 
   C  50    9.0693     6.2841     7.2479     7.5786     7.0211     6.0212 
   C  51    7.0000     8.7178     9.6437    10.4403    10.3923     9.5394 
   C  52    5.2915     7.8103     8.6603     9.5394     9.6437     8.8882 
   C  53    6.2450     8.6603     9.5394    10.3923    10.4403     9.6437 
   C  54    8.1853    10.4403    11.3578    12.1655    12.1244    11.2694 
   H  55    2.3800     4.8213     5.4429     6.4222     6.8180     6.3328 
   H  56    2.2146     4.6201     5.1928     6.1810     6.6200     6.1810 
   H  57    4.0130     2.3801     3.0074     3.9755     4.3800     3.9755 
   H  58    4.9339     2.6009     3.5192     4.3318     4.4187     3.7289 
   H  59    3.7289     4.9340     5.7415     6.6486     6.8428     6.1809 
   H  60    2.2901     6.3328     6.9530     7.9350     8.3273     7.8169 
   H  61    2.3716     6.7116     7.3256     8.3093     8.7066     8.1966 
   H  62    2.2901     7.8169     8.3273     9.3254     9.8155     9.3863 
   H  63    5.8077     1.4155     2.4059     3.1021     3.1102     2.4267 
   H  64    5.4395     2.1829     3.1512     3.8917     3.8981     3.1671 
   H  65    0.8743     7.0643     7.3256     8.3093     8.9813     8.7695 
   H  66    0.6200     5.6520     5.9435     6.9343     7.5805     7.3542 
   H  67    5.8141     0.6201     0.8743     1.8397     2.3716     2.2901 
   H  68    5.9434     0.8743     0.6201     1.6200     2.2901     2.3716 
   H  69    7.1976     1.8397     0.8743     0.6200     1.6199     2.2900 
   H  70    8.6142     2.3716     2.2901     1.6200     0.6201     0.8743 
   H  71    7.8437     1.8396     2.3715     2.2901     1.6200     0.6200 
   H  72    1.8396     4.4187     4.7207     5.7153     6.3470     6.1257 
   H  73    4.2100     2.0699     2.3801     3.3800     3.9755     3.7980 
   H  74    1.1766     6.7009     6.8485     7.8087     8.5469     8.4290 
   H  75    1.6200     6.0634     6.1257     7.0643     7.8437     7.7951 
   H  76    1.1766     5.4651     5.6451     6.6177     7.3293     7.1916 
   H  77    3.3533     8.1661     8.7924     9.7747    10.1570     9.6200 
   H  78    2.8292     8.9210     9.3255    10.3240    10.9006    10.5567 
   H  79    9.1009     2.9082     3.0633     2.5121     1.5200     1.1766 
   H  80    9.2230     3.2380     3.6200     3.2380     2.2901     1.6200 
   H  81    8.3630     2.5120     3.0633     2.9083     2.1114     1.1766 
   H  82    1.8397     7.8438     8.0178     8.9814     9.7100     9.5669 
   H  83    6.3328     2.2901     1.4158     1.8397     2.8292     3.3533 
   H  84    8.6200     3.1407     2.2900     1.4158     1.8397     2.8292 
   H  85    9.5825     3.3533     3.1408     2.2901     1.4158     1.8397 
   H  86    8.9589     7.2093     8.2027     8.6546     8.1983     7.2044 
   H  87    7.4716     8.0774     9.0479     9.7593     9.5919     8.6824 
   H  88    4.6695     6.3988     7.2598     8.1292     8.2282     7.4796 
   H  89    8.9753     5.2189     6.1296     6.3398     5.6992     4.7060 
   H  90    4.8399     7.8743     8.6824     9.5919     9.7593     9.0479 
   H  91    7.6576     3.4528     4.3841     4.6816     4.1612     3.1650 
   H  92   10.3958     6.9925     7.8948     8.0621     7.3644     6.3877 
   H  93    6.1987     9.5919    10.4108    11.3139    11.4562    10.7175 
   H  94    8.7777    10.8121    11.7463    12.5290    12.4459    11.5684 
   H  95    8.3955    10.9510    11.8552    12.6801    12.6651    11.8230 
   H  96    7.5974    10.0930    10.9907    11.8235    11.8266    10.9974 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    8.6602     0.0000 
   C  39    6.2450     6.2450     0.0000 
   C  40    7.0000     7.0000     1.0000     0.0000 
   C  41    6.5574     5.2915     1.0000     1.7320     0.0000 
   C  42    7.5499     5.1961     1.7321     2.0000     1.0001     0.0000 
   C  43    6.9282     7.9372     1.7320     1.0000     2.6457     3.0000 
   C  44    8.1854     6.0827     2.0000     1.7321     1.7321     1.0000 
   C  45    8.0069     4.3160     2.6799     3.0416     1.7603     1.0416 
   C  46    9.2090     6.2707     3.0416     2.6799     2.6903     1.7761 
   C  47    7.8102     8.7178     2.6457     1.7320     3.4641     3.6056 
   C  48    6.0828     8.1853     2.0000     1.7320     2.9999     3.6055 
   C  49    9.0486     4.5497     3.5322     3.6767     2.7088     1.8001 
   C  50    9.6069     5.5782     3.6767     3.5322     3.0694     2.0693 
   C  51    7.9373     9.6436     3.4641     2.6457     4.3589     4.5826 
   C  52    6.2450     9.1651     3.0000     2.6458     4.0000     4.5826 
   C  53    7.2111     9.8489     3.6056     3.0000     4.5826     5.0001 
   C  54    9.1651    11.3578     5.1962     4.3589     6.0828     6.2450 
   H  55    3.0074     6.9530     3.2380     4.0130     3.6200     4.6201 
   H  56    2.7430     6.8428     3.5192     4.3318     3.8242     4.8213 
   H  57    4.0601     4.7100     3.8242     4.8212     3.5191     4.3318 
   H  58    5.1927     4.2029     2.7431     3.7289     2.2146     2.9436 
   H  59    4.4187     6.6199     1.8396     2.6008     2.3715     3.3533 
   H  60    3.2380     8.3955     3.7289     4.2029     4.4186     5.3763 
   H  61    3.3533     8.7718     3.9755     4.3800     4.7100     5.6520 
   H  62    3.2380    10.0241     5.3762     5.7152     6.1256     7.0643 
   H  63    5.8749     2.9898     3.8982     4.8385     3.1671     3.6167 
   H  64    5.6350     3.6166     3.1102     4.0630     2.4267     2.9898 
   H  65    1.2346     9.5668     6.3328     6.9530     6.8179     7.8169 
   H  66    0.8743     8.1526     5.3763     6.1257     5.7153     6.7116 
   H  67    5.5843     3.2380     5.4428     6.4222     4.8212     5.3371 
   H  68    5.6519     3.3533     5.8142     6.7959     5.2004     5.7153 
   H  69    6.7959     3.2379     7.1151     8.0774     6.4222     6.8179 
   H  70    8.4158     1.2346     6.9559     7.7952     6.0634     6.1257 
   H  71    7.7951     0.8743     5.5843     6.3988     4.6695     4.7100 
   H  72    1.7732     6.9386     4.8708     5.7415     5.0104     5.9770 
   H  73    4.0130     4.6695     4.8212     5.8193     4.4726     5.2330 
   H  74    0.6200     9.2802     6.6898     7.3996     7.0588     8.0562 
   H  75    0.6200     8.6824     6.7055     7.4969     6.9530     7.9350 
   H  76    0.6200     8.0402     5.8322     6.6344     6.0779     7.0617 
   H  77    4.3433    10.1570     4.8708     5.0105     5.7415     6.6019 
   H  78    3.5192    11.2554     6.8428     7.1725     7.5792     8.5255 
   H  79    8.9863     0.6200     6.8484     7.6141     5.9015     5.8161 
   H  80    9.2024     0.6201     6.4222     7.1151     5.4429     5.2330 
   H  81    8.3674     0.6200     5.6451     6.3870     4.6842     4.5761 
   H  82    1.7733    10.3992     7.3297     7.9350     7.8169     8.8162 
   H  83    5.8193     4.3433     7.1725     8.1660     6.6200     7.1725 
   H  84    8.1660     3.5191     8.4157     9.3512     7.6540     7.9350 
   H  85    9.3512     1.7733     7.8743     8.6824     6.9559     6.9386 
   H  86    9.6214     6.8711     3.3912     2.8620     3.1811     2.3299 
   H  87    8.3333     8.6686     2.8292     1.8397     3.5191     3.4849 
   H  88    5.5285     7.7823     1.7732     1.8396     2.7430     3.4849 
   H  89    9.3749     4.1753     4.0814     4.2806     3.2062     2.3593 
   H  90    5.8142     9.3864     3.3533     3.1408     4.3433     5.0105 
   H  91    7.9333     2.9011     3.6516     4.2468     2.6517     2.3302 
   H  92   10.8860     5.7480     5.0820     4.9390     4.4155     3.4254 
   H  93    7.1975    11.0047     4.8212     4.3433     5.8193     6.3328 
   H  94    9.7531    11.6083     5.5322     4.6403     6.3723     6.4446 
   H  95    9.3864    11.9333     5.7415     4.9340     6.6486     6.8429 
   H  96    8.5817    11.1362     4.9156     4.1517     5.8449     6.1023 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    2.6458     0.0000 
   C  45    4.0415     1.7761     0.0000 
   C  46    3.4922     1.0416     2.0694     0.0000 
   C  47    1.0000     3.0000     4.6264     3.6230     0.0000 
   C  48    1.0000     3.4641     4.6203     4.3907     1.7320     0.0000 
   C  49    4.6536     2.0693     1.0417     1.8002     5.0693     5.3622 
   C  50    4.4241     1.8001     1.8002     1.0417     4.6402     5.2641 
   C  51    1.7320     4.0000     5.6113     4.5977     1.0000     2.0000 
   C  52    1.7321     4.3590     5.6064     5.2242     2.0000     1.0001 
   C  53    2.0000     4.5826     6.0416     5.3125     1.7321     1.7321 
   C  54    3.4641     5.5678     7.2553     6.0070     2.6458     3.6056 
   H  55    4.0601     5.1928     5.2070     6.2244     5.0104     3.3533 
   H  56    4.4187     5.4429     5.3485     6.4660     5.3763     3.7289 
   H  57    5.3371     5.2330     4.4114     6.1072     6.3328     5.0104 
   H  58    4.4186     3.8787     3.0016     4.7130     5.3763     4.3317 
   H  59    2.7431     3.8242     4.0818     4.8637     3.7289     2.2146 
   H  60    3.8787     5.7153     6.1485     6.7517     4.6695     2.9436 
   H  61    3.9755     5.9435     6.4526     6.9735     4.7101     3.0074 
   H  62    5.2004     7.3256     7.8676     8.3475     5.8141     4.2029 
   H  63    5.6193     4.6148     3.2809     5.2693     6.5415     5.6148 
   H  64    4.8263     3.9716     2.8413     4.7135     5.7557     4.8211 
   H  65    6.7055     8.3273     8.4086     9.3678     7.4969     5.7745 
   H  66    6.0634     7.3256     7.2065     8.3530     6.9559     5.2330 
   H  67    7.1151     6.3328     4.9851     6.9927     8.0774     6.9559 
   H  68    7.4796     6.7115     5.3502     7.3650     8.4454     7.3023 
   H  69    8.8105     7.8169     6.3007     8.3638     9.7593     8.6824 
   H  70    8.6824     7.0643     5.3355     7.3544     9.5271     8.8105 
   H  71    7.3023     5.6519     3.9356     5.9738     8.1292     7.4796 
   H  72    5.8809     6.7056     6.3361     7.6985     6.8428     5.1927 
   H  73    6.3328     6.1648     5.1972     6.9991     7.3297     5.9770 
   H  74    7.2581     8.6546     8.5511     9.6858     8.1043     6.3723 
   H  75    7.4716     8.6142     8.3314     9.6266     8.3704     6.6486 
   H  76    6.6399     7.7374     7.4746     8.7501     7.5557     5.8449 
   H  77    4.3434     6.7056     7.5010     7.6890     4.8213     3.3533 
   H  78    6.6200     8.7923     9.3128     9.8127     7.1725     5.6200 
   H  79    8.5468     6.7008     4.9322     6.8733     9.3339     8.7777 
   H  80    8.0774     6.0634     4.2876     6.1477     8.8105     8.3955 
   H  81    7.3294     5.4651     3.7010     5.6718     8.1022     7.5973 
   H  82    7.6541     9.3255     9.3989    10.3663     8.4158     6.7056 
   H  83    8.7923     8.1661     6.8164     8.8318     9.7747     8.5255 
   H  84   10.1333     8.9210     7.2931     9.3586    11.0591    10.0650 
   H  85    9.5919     7.8437     6.0832     8.0432    10.4108     9.7593 
   H  86    3.5457     1.4558     2.6893     0.6199     3.5019     4.5014 
   H  87    1.4158     2.7431     4.4631     3.2185     0.6200     2.2900 
   H  88    1.4158     3.5191     4.4530     4.5084     2.2901     0.6200 
   H  89    5.2633     2.6893     1.4559     2.3594     5.6893     5.9510 
   H  90    2.2901     4.8708     6.0136     5.7713     2.6200     1.4158 
   H  91    5.2286     3.1830     1.4158     3.4255     5.9195     5.6515 
   H  92    5.8072     3.2095     2.8972     2.3302     5.9407     6.6698 
   H  93    3.3533     5.9770     7.3699     6.7269     3.1408     2.8292 
   H  94    3.8121     5.6972     7.4291     6.0344     2.9083     4.0750 
   H  95    4.0130     6.1810     7.8584     6.6270     3.2380     4.0601 
   H  96    3.1995     5.5056     7.1314     6.0435     2.5121     3.1880 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    1.0416     0.0000 
   C  51    6.0693     5.6239     0.0000 
   C  52    6.3160     6.1489     1.7321     0.0000 
   C  53    6.6283     6.3061     1.0001     1.0000     0.0000 
   C  54    7.6169     7.0487     1.7321     3.0000     2.0000     0.0000 
   H  55    6.2364     6.6893     5.3371     3.8242     4.8212     6.8179 
   H  56    6.3857     6.8864     5.7153     4.2029     5.2004     7.1975 
   H  57    5.4099     6.1843     6.9530     5.7745     6.7056     8.6142 
   H  58    4.0120     4.7688     6.1257     5.2330     6.0634     7.8437 
   H  59    5.0716     5.4076     4.2029     2.9436     3.8787     5.8142 
   H  60    7.1270     7.3967     4.7100     3.0074     3.9755     5.9434 
   H  61    7.4180     7.6516     4.6695     2.9435     3.8787     5.8142 
   H  62    8.8334     9.0524     5.5843     3.8787     4.6695     6.4284 
   H  63    4.1341     5.0644     7.3455     6.5339     7.3422     9.0740 
   H  64    3.7964     4.6402     6.5507     5.7470     6.5470     8.2784 
   H  65    9.4412     9.8853     7.4716     5.7414     6.6486     8.5255 
   H  66    8.2473     8.7748     7.1151     5.4428     6.4222     8.3955 
   H  67    5.7825     6.7484     8.8104     7.7952     8.6824    10.5178 
   H  68    6.1320     7.1061     9.1697     8.1292     9.0258    10.8731 
   H  69    6.9467     7.9677    10.5178     9.5271    10.4108    12.2321 
   H  70    5.6886     6.7272    10.4108     9.7594    10.5179    12.1402 
   H  71    4.3597     5.4012     9.0257     8.4454     9.1698    10.7520 
   H  72    7.3745     8.0004     7.1725     5.6200     6.6200     8.6200 
   H  73    6.1519     6.9934     7.9350     6.7056     7.6540     9.5825 
   H  74    9.5922    10.1206     8.1613     6.4445     7.3846     9.3023 
   H  75    9.3710     9.9762     8.5255     6.8428     7.8144     9.7747 
   H  76    8.5154     9.1065     7.7565     6.1022     7.0878     9.0684 
   H  77    8.4009     8.4860     4.4727     2.8292     3.5192     5.2100 
   H  78   10.2880    10.5193     6.8429     5.1927     5.8808     7.4716 
   H  79    5.1370     6.1582    10.2565     9.7531    10.4497    11.9726 
   H  80    4.3777     5.3791     9.7593     9.3864    10.0242    11.4562 
   H  81    3.9724     5.0077     9.0317     8.5817     9.2505    10.7436 
   H  82   10.4333    10.8848     8.3334     6.6018     7.4716     9.2900 
   H  83    7.5833     8.5663    10.4482     9.2900    10.2247    12.1254 
   H  84    7.7993     8.8397    11.8551    10.9336    11.7968    13.5796 
   H  85    6.3120     7.3333    11.3139    10.7175    11.4562    13.0386 
   H  86    2.3593     1.4559     4.4322     5.2578     5.2283     5.7199 
   H  87    4.7877     4.2556     1.4157     2.6200     2.2901     2.8292 
   H  88    5.2793     5.3030     2.6200     1.4158     2.2901     4.2101 
   H  89    0.6200     1.4558     6.6892     6.9133     7.2429     8.2335 
   H  90    6.7762     6.6692     2.2901     0.6200     1.4158     3.3533 
   H  91    1.8699     2.8972     6.8806     6.6516     7.2073     8.5643 
   H  92    1.8698     1.4157     6.9008     7.5377     7.6410     8.2171 
   H  93    8.0060     7.7158     2.2901     1.8396     1.4157     2.2900 
   H  94    7.7107     7.0713     2.1114     3.5505     2.5558     0.6200 
   H  95    8.2333     7.6687     2.2901     3.3533     2.3716     0.6200 
   H  96    7.5728     7.0805     1.5201     2.4825     1.4956     0.6200 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.3800     0.0000 
   H  57    2.4522     2.2400     0.0000 
   H  58    2.8315     2.8059     1.4158     0.0000 
   H  59    1.4158     1.7321     2.8315     2.4521     0.0000 
   H  60    1.5143     1.7732     3.9665     4.2100     2.0699     0.0000 
   H  61    1.8915     2.1385     4.3433     4.5826     2.3903     0.3800 
   H  62    3.0713     3.2069     5.4399     5.8808     3.7980     1.7320 
   H  63    3.9640     3.8564     1.8170     1.3135     3.7599     5.4197 
   H  64    3.4018     3.3548     1.6664     0.5870     3.0231     4.7953 
   H  65    3.2069     3.0713     4.8707     5.8079     4.5048     2.8315 
   H  66    2.1385     1.8915     3.4641     4.4726     3.5465     2.4522 
   H  67    4.5826     4.3433     2.1385     2.7014     4.8707     6.0953 
   H  68    4.8399     4.5826     2.4202     3.0714     5.1961     6.3470 
   H  69    6.2450     5.9770     3.8358     4.3929     6.6018     7.7469 
   H  70    7.1231     6.9508     4.7207     4.5827     7.0323     8.6201 
   H  71    6.0954     5.9770     3.8358     3.3800     5.8193     7.5498 
   H  72    1.8397     1.4674     2.2901     3.4457     3.1644     2.8736 
   H  73    3.1644     2.8736     1.0000     2.2901     3.7759     4.6468 
   H  74    3.4618     3.2349     4.6722     5.7778     4.8517     3.4558 
   H  75    3.4849     3.1864     4.2100     5.4399     4.9003     3.8390 
   H  76    2.6216     2.3136     3.4507     4.6166     4.0348     3.1297 
   H  77    3.3533     3.6056     5.8050     5.9543     3.6056     1.8397 
   H  78    4.3589     4.4186     6.5813     7.1901     5.2331     3.1644 
   H  79    7.4278     7.2968     5.1184     4.7270     7.1636     8.8911 
   H  80    7.3796     7.2920     5.2101     4.5826     6.9507     8.7923 
   H  81    6.5027     6.4167     4.3519     3.7086     6.0909     7.9174 
   H  82    4.2029     4.0538     5.7415     6.7523     5.5040     3.7759 
   H  83    5.7415     5.4271     3.5191     4.4422     6.3492     7.1901 
   H  84    7.7106     7.4443     5.2915     5.7415     8.0260     9.2137 
   H  85    8.1227     7.9482     5.7153     5.5678     8.0195     9.6200 
   H  86    6.6199     6.8819     6.6533     5.2730     5.2307     7.0353 
   H  87    5.4752     5.8321     6.6200     5.5678     4.1416     5.2330 
   H  88    2.7431     3.1166     4.4186     3.8174     1.6041     2.4694 
   H  89    6.6381     6.7610     5.6056     4.2454     5.5374     7.6043 
   H  90    3.6055     3.9755     5.7335     5.3420     2.9436     2.5910 
   H  91    5.4362     5.4814     3.9909     2.7425     4.5984     6.6286 
   H  92    8.0201     8.1943     7.2778     5.8818     6.7786     8.7905 
   H  93    5.2915     5.6519     7.4654     7.0382     4.6695     4.1053 
   H  94    7.3469     7.7269     9.0612     8.2271     6.2895     6.5238 
   H  95    7.1725     7.5498     9.0652     8.3506     6.2450     6.1987 
   H  96    6.3056     6.6837     8.1898     7.4921     5.3684     5.3720 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    1.4157     0.0000 
   H  63    5.7979     7.0347     0.0000 
   H  64    5.1685     6.4598     0.7971     0.0000 
   H  65    2.8059     2.2400     6.6727     6.3134     0.0000 
   H  66    2.6200     2.8059     5.2737     4.9524     1.4157     0.0000 
   H  67    6.4697     7.5028     1.7254     2.3955     6.6109     5.2089 
   H  68    6.7181     7.7087     2.1012     2.7751     6.7181     5.3308 
   H  69    8.1153     9.0638     3.2552     4.0148     7.9275     6.5783 
   H  70    9.0001    10.1570     3.2725     4.0288     9.4273     8.0178 
   H  71    7.9275     9.1651     2.1323     2.7986     8.6935     7.2796 
   H  72    3.1644     3.7759     4.1068     3.8679     2.6457     1.2347 
   H  73    5.0104     5.9542     2.1693     2.3584     5.0104     3.6055 
   H  74    3.5064     3.1297     6.4883     6.2325     0.9137     1.3470 
   H  75    3.9665     3.8390     6.0004     5.8395     1.7320     1.4158 
   H  76    3.3110     3.4558     5.2629     5.0430     1.7270     0.6950 
   H  77    1.4674     1.2346     7.2058     6.5410     3.4457     3.7759 
   H  78    2.8736     1.4674     8.2734     7.7567     2.2901     3.4457 
   H  79    9.2693    10.4940     3.4714     4.1449     9.9377     8.5221 
   H  80    9.1652    10.4482     3.4401     3.9970    10.0793     8.6686 
   H  81    8.2908     9.5714     2.5682     3.1223     9.2226     7.8148 
   H  82    3.7058     2.8736     7.5562     7.2409     1.0001     2.2901 
   H  83    7.5414     8.3485     3.5650     4.2079     6.9999     5.7153 
   H  84    9.5825    10.5239     4.5177     5.3074     9.3254     8.0000 
   H  85   10.0000    11.1537     4.2619     5.0066    10.3862     8.9814 
   H  86    7.2319     8.5771     5.8744     5.3008     9.7169     8.7573 
   H  87    5.2915     6.4221     6.6669     5.8977     8.0643     7.4716 
   H  88    2.5910     3.8856     5.1183     4.3324     5.2915     4.6695 
   H  89    7.9076     9.3229     4.1760     3.9520     9.8298     8.5957 
   H  90    2.4693     3.2944     6.6547     5.8840     5.2330     5.0431 
   H  91    6.9724     8.3572     2.4248     2.3284     8.5294     7.2122 
   H  92    9.0531    10.4578     5.9351     5.6530    11.2256    10.0713 
   H  93    3.8856     4.2418     8.3466     7.5657     6.4222     6.5033 
   H  94    6.4062     7.0451     9.4288     8.6373     9.1323     8.9740 
   H  95    6.0360     6.5241     9.5982     8.8013     8.6783     8.6451 
   H  96    5.2286     5.8124     8.7489     7.9518     7.9208     7.8233 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.3800     0.0000 
   H  69    1.7321     1.4158     0.0000 
   H  70    2.8316     2.8060     2.2400     0.0000 
   H  71    2.4522     2.6200     2.8059     1.4158     0.0000 
   H  72    3.9755     4.1053     5.3801     6.7834     6.0678     0.0000 
   H  73    1.6041     1.7600     3.1167     4.4187     3.8175     2.3716 
   H  74    6.1984     6.2594     7.3820     9.0300     8.4151     2.3825 
   H  75    5.5285     5.5545     6.6110     8.3507     7.8292     2.0000 
   H  76    4.9716     5.0475     6.2164     7.8025     7.1752     1.1751 
   H  77    7.9350     8.1854     9.5826    10.4353     9.3255     4.5380 
   H  78    8.5440     8.7065    10.0000    11.2880    10.3862     4.6200 
   H  79    3.4558     3.5064     3.1296     0.9137     1.3470     7.2960 
   H  80    3.8390     3.9666     3.8389     1.7320     1.4158     7.4655 
   H  81    3.1297     3.3110     3.4557     1.7270     0.6949     6.6201 
   H  82    7.3542     7.4252     8.5572    10.1850     9.5298     3.4641 
   H  83    1.8397     1.4674     1.2347     3.4458     3.7759     4.5826 
   H  84    3.1644     2.8736     1.4673     2.2901     3.4458     6.8180 
   H  85    3.7760     3.7059     2.8736     1.0000     2.2901     7.7469 
   H  86    7.5992     7.9727     8.9819     7.9655     6.5890     8.1601 
   H  87    8.2618     8.6356     9.9125     9.5394     8.1292     7.2920 
   H  88    6.3988     6.7389     8.1292     8.3495     7.0468     4.5826 
   H  89    5.7466     6.0787     6.7808     5.3575     4.0919     7.6666 
   H  90    7.8102     8.1292     9.5394     9.9125     8.6356     5.3371 
   H  91    3.9723     4.3073     5.0768     3.9329     2.5489     6.1778 
   H  92    7.5215     7.8535     8.5249     6.9690     5.7861     9.2310 
   H  93    9.5394     9.8602    11.2694    11.5870    10.2817     6.9530 
   H  94   10.9175    11.2783    12.6200    12.4346    11.0348     9.1621 
   H  95   11.0075    11.3578    12.7289    12.6954    11.3139     8.9461 
   H  96   10.1403    10.4890    11.8640    11.8709    10.4982     8.0890 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    4.6314     0.0000 
   H  75    4.0130     0.8768     0.0000 
   H  76    3.3952     1.2400     0.8768     0.0000 
   H  77    6.4759     4.3108     4.9592     4.4626     0.0000 
   H  78    6.9507     3.1552     4.0130     3.9475     2.3715     0.0000 
   H  79    4.9744     9.6052     8.9706     8.3674    10.6714    11.6933 
   H  80    5.2331     9.8221     9.2441     8.5828    10.5240    11.7106 
   H  81    4.4309     8.9863     8.4300     7.7488     9.6550    10.8353 
   H  82    5.7745     1.1752     2.0000     2.3826     4.1077     2.3716 
   H  83    2.6008     6.3790     5.5677     5.2731     8.9941     9.1610 
   H  84    4.5826     8.7364     7.9350     7.6034    11.0498    11.4347 
   H  85    5.3763     9.9616     9.2592     8.7421    11.4348    12.2743 
   H  86    7.5628    10.0783    10.0602     9.1836     7.8445    10.0343 
   H  87    7.6200     8.6481     8.8822     8.0540     5.4400     7.7883 
   H  88    5.3763     5.8456     6.0828     5.2657     3.1865     5.3371 
   H  89    6.2751     9.9341     9.6665     8.8239     8.9360    10.7687 
   H  90    6.6237     5.9725     6.4222     5.7190     2.2146     4.5826 
   H  91    4.5657     8.5202     8.1613     7.3518     8.1852     9.7470 
   H  92    8.0012    11.4182    11.2239    10.3634     9.9018    11.9238 
   H  93    8.3506     7.2524     7.8169     7.1959     3.0074     5.1962 
   H  94   10.0399     9.9014    10.3601     9.6423     5.8285     8.0910 
   H  95   10.0209     9.4853    10.0017     9.3277     5.2915     7.4716 
   H  96    9.1443     8.7060     9.1937     8.5010     4.5919     6.8522 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    0.8768     0.0000 
   H  81    1.2399     0.8769     0.0000 
   H  82   10.7415    10.9295    10.0835     0.0000 
   H  83    4.3108     4.9592     4.4626     7.5498     0.0000 
   H  84    3.1552     4.0131     3.9474     9.9098     2.3716     0.0000 
   H  85    1.1752     2.0000     2.3825    11.1236     4.1078     2.3716 
   H  86    7.4702     6.7312     6.2761    10.7112     9.4388     9.9780 
   H  87    9.2880     8.7178     8.0492     8.9941    10.0017    11.1707 
   H  88    8.3634     8.0270     7.2076     6.2450     7.9372     9.5270 
   H  89    4.7387     3.9390     3.6305    10.8148     7.5044     7.5351 
   H  90    9.9612     9.6425     8.8176     6.0634     9.2230    10.9687 
   H  91    3.5183     2.9031     2.2853     9.4854     5.7420     5.9592 
   H  92    6.2600     5.4066     5.2594    12.2228     9.2760     9.2038 
   H  93   11.5920    11.2240    10.4212     7.1151    10.9510    12.6954 
   H  94   12.2263    11.6762    10.9906     9.9042    12.5594    13.9446 
   H  95   12.5465    12.0430    11.3209     9.3975    12.5830    14.0917 
   H  96   11.7463    11.2662    10.5273     8.6767    11.7081    13.2335 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    8.6422     0.0000 
   H  87   10.3923     3.0199     0.0000 
   H  88    9.3120     4.6988     2.8059     0.0000 
   H  89    5.9114     2.8788     5.4047     5.8434     0.0000 
   H  90   10.8857     5.8341     3.2400     1.6200     7.3620     0.0000 
   H  91    4.6674     4.0402     5.8148     5.3655     1.7749     6.9800 
   H  92    7.4065     2.4984     5.4994     6.7185     1.7750     8.0693 
   H  93   12.5498     6.6414     3.6739     3.2380     8.6165     1.7320 
   H  94   13.3132     5.6908     2.9659     4.6900     8.3206     3.9390 
   H  95   13.6027     6.3370     3.4457     4.6469     8.8504     3.6200 
   H  96   12.7882     5.8153     2.8250     3.7712     8.1926     2.7824 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    3.5494     0.0000 
   H  93    8.4690     9.0560     0.0000 
   H  94    8.7744     8.1707     2.9055     0.0000 
   H  95    9.1564     8.8334     2.2901     0.8768     0.0000 
   H  96    8.3950     8.3096     1.6779     1.2399     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.3365796496
   O   2   -0.3312552772
   O   3   -0.3430664460
   O   4   -0.3460506470
   O   5   -0.3863478242
   O   6   -0.4532175562
   O   7   -0.3864869325
   O   8   -0.3430807285
   O   9   -0.3841039397
   O  10   -0.3864021520
   O  11   -0.3865794045
   O  12   -0.3841040899
   O  13   -0.3864021525
   O  14   -0.3865794045
   O  15   -0.4506651333
   O  16   -0.2829962697
   O  17   -0.5058106449
   O  18   -0.5065291418
   O  19   -0.4914385571
   O  20   -0.5032858744
   C  21    0.1519315986
   C  22    0.1155486187
   C  23    0.1119929571
   C  24    0.1143579630
   C  25    0.2315099327
   C  26    0.1884838880
   C  27    0.1341238165
   C  28    0.1139722859
   C  29    0.0795916839
   C  30    0.1094778938
   C  31    0.0873067576
   C  32    0.1878985759
   C  33    0.1341097553
   C  34    0.1139721365
   C  35    0.1094778926
   C  36    0.0873065720
   C  37   -0.0360598576
   C  38   -0.0360598583
   C  39    0.2137533573
   C  40    0.1810399930
   C  41    0.2381715530
   C  42    0.1091733840
   C  43    0.0247485535
   C  44    0.1465356981
   C  45    0.1347890126
   C  46    0.0231050594
   C  47   -0.0055293981
   C  48   -0.0472782788
   C  49    0.0222535433
   C  50    0.1238539029
   C  51    0.1619377997
   C  52   -0.0158506013
   C  53    0.1584733683
   C  54    0.0789623860
   H  55    0.0686798627
   H  56    0.0648098190
   H  57    0.0646741230
   H  58    0.0647126567
   H  59    0.1084237992
   H  60    0.0937532730
   H  61    0.0670952840
   H  62    0.0647568943
   H  63    0.0587447905
   H  64    0.0587447905
   H  65    0.0645839747
   H  66    0.0620747639
   H  67    0.0937394201
   H  68    0.0670951402
   H  69    0.0647568938
   H  70    0.0645839747
   H  71    0.0620747632
   H  72    0.2100058923
   H  73    0.2100035548
   H  74    0.0255358504
   H  75    0.0255358504
   H  76    0.0255358504
   H  77    0.2101104719
   H  78    0.2100050279
   H  79    0.0255358504
   H  80    0.0255358504
   H  81    0.0255358504
   H  82    0.2100020391
   H  83    0.2101104712
   H  84    0.2100050279
   H  85    0.2100020391
   H  86    0.0691177093
   H  87    0.0662310555
   H  88    0.0625755856
   H  89    0.0690915232
   H  90    0.0655344165
   H  91    0.2921657273
   H  92    0.2921359626
   H  93    0.2922977035
   H  94    0.0659954490
   H  95    0.0659954490
   H  96    0.0659954490


BOND ANGLES
  21    1   26   C3   O3   C3    120.001
  24    2   25   C3   O3   C3    120.001
  26    3   31   C3   O3   C3    120.001
  29    4   32   C3   O3   C3    119.998
  22    5   72   C3   O3   HO    119.998
  25    6   39   C3   O3  Car    120.001
  23    7   73   C3   O3   HO    120.002
  32    8   36   C3   O3   C3    119.999
  27    9   77   C3   O3   HO    119.997
  28   10   78   C3   O3   HO    120.000
  30   11   82   C3   O3   HO    119.998
  33   12   83   C3   O3   HO    119.998
  34   13   84   C3   O3   HO    120.002
  35   14   85   C3   O3   HO    120.002
  40   15   44  Car   O2  Car    120.001
  45   17   91  Car   O3   HO    119.995
  50   18   92  Car   O3   HO    119.990
  51   19   54  Car   O3   C3    119.998
  53   20   93  Car   O3   HO    119.998
   1   21   22   O3   C3   C3    119.998
   1   21   25   O3   C3   C3    120.001
   1   21   55   O3   C3   HC     59.995
  22   21   25   C3   C3   C3    120.001
  22   21   55   C3   C3   HC     60.003
  25   21   55   C3   C3   HC    179.974
   5   22   21   O3   C3   C3    119.998
   5   22   23   O3   C3   C3    120.001
   5   22   56   O3   C3   HC     59.995
  21   22   23   C3   C3   C3    120.001
  21   22   56   C3   C3   HC     60.003
  23   22   56   C3   C3   HC    179.974
   7   23   22   O3   C3   C3    120.001
   7   23   24   O3   C3   C3    120.001
   7   23   57   O3   C3   HC     59.998
  22   23   24   C3   C3   C3    119.999
  22   23   57   C3   C3   HC    179.974
  24   23   57   C3   C3   HC     60.002
   2   24   23   O3   C3   C3    120.001
   2   24   29   O3   C3   C3    120.001
   2   24   58   O3   C3   HC     59.998
  23   24   29   C3   C3   C3    119.999
  23   24   58   C3   C3   HC    179.974
  29   24   58   C3   C3   HC     60.002
   2   25    6   O3   C3   O3    120.001
   2   25   21   O3   C3   C3    119.999
   2   25   59   O3   C3   HC    179.974
   6   25   21   O3   C3   C3    120.001
   6   25   59   O3   C3   HC     59.998
  21   25   59   C3   C3   HC     60.002
   1   26    3   O3   C3   O3    120.001
   1   26   27   O3   C3   C3    119.999
   1   26   60   O3   C3   HC     59.999
   3   26   27   O3   C3   C3    120.001
   3   26   60   O3   C3   HC    179.974
  27   26   60   C3   C3   HC     59.999
   9   27   26   O3   C3   C3    120.001
   9   27   28   O3   C3   C3    120.001
   9   27   61   O3   C3   HC     59.998
  26   27   28   C3   C3   C3    119.999
  26   27   61   C3   C3   HC     60.002
  28   27   61   C3   C3   HC    179.974
  10   28   27   O3   C3   C3    120.001
  10   28   30   O3   C3   C3    119.998
  10   28   62   O3   C3   HC     60.002
  27   28   30   C3   C3   C3    120.001
  27   28   62   C3   C3   HC     59.999
  30   28   62   C3   C3   HC    179.974
   4   29   24   O3   C3   C3    120.001
   4   29   63   O3   C3   HC     79.997
   4   29   64   O3   C3   HC    159.996
  24   29   63   C3   C3   HC    160.002
  24   29   64   C3   C3   HC     80.004
  63   29   64   HC   C3   HC     79.999
  11   30   28   O3   C3   C3    119.998
  11   30   31   O3   C3   C3    120.001
  11   30   65   O3   C3   HC     60.002
  28   30   31   C3   C3   C3    120.001
  28   30   65   C3   C3   HC    179.974
  31   30   65   C3   C3   HC     59.999
   3   31   30   O3   C3   C3    119.999
   3   31   37   O3   C3   C3    120.001
   3   31   66   O3   C3   HC     60.002
  30   31   37   C3   C3   C3    120.001
  30   31   66   C3   C3   HC    179.974
  37   31   66   C3   C3   HC     59.998
   4   32    8   O3   C3   O3    120.001
   4   32   33   O3   C3   C3    119.998
   4   32   67   O3   C3   HC     59.995
   8   32   33   O3   C3   C3    120.001
   8   32   67   O3   C3   HC    179.974
  33   32   67   C3   C3   HC     60.003
  12   33   32   O3   C3   C3    119.998
  12   33   34   O3   C3   C3    120.001
  12   33   68   O3   C3   HC     59.995
  32   33   34   C3   C3   C3    120.001
  32   33   68   C3   C3   HC     60.003
  34   33   68   C3   C3   HC    179.974
  13   34   33   O3   C3   C3    120.001
  13   34   35   O3   C3   C3    120.001
  13   34   69   O3   C3   HC     59.998
  33   34   35   C3   C3   C3    119.999
  33   34   69   C3   C3   HC     60.002
  35   34   69   C3   C3   HC    179.974
  14   35   34   O3   C3   C3    119.999
  14   35   36   O3   C3   C3    120.001
  14   35   70   O3   C3   HC     59.998
  34   35   36   C3   C3   C3    120.001
  34   35   70   C3   C3   HC    179.974
  36   35   70   C3   C3   HC     60.003
   8   36   35   O3   C3   C3    120.001
   8   36   38   O3   C3   C3    119.999
   8   36   71   O3   C3   HC     59.999
  35   36   38   C3   C3   C3    120.001
  35   36   71   C3   C3   HC    179.974
  38   36   71   C3   C3   HC     59.999
  31   37   74   C3   C3   HC     90.000
  31   37   75   C3   C3   HC    179.974
  31   37   76   C3   C3   HC     90.000
  74   37   75   HC   C3   HC     90.000
  74   37   76   HC   C3   HC    179.974
  75   37   76   HC   C3   HC     90.000
  36   38   79   C3   C3   HC     90.001
  36   38   80   C3   C3   HC    179.974
  36   38   81   C3   C3   HC     89.999
  79   38   80   HC   C3   HC     89.995
  79   38   81   HC   C3   HC    179.974
  80   38   81   HC   C3   HC     90.005
   6   39   40   O3  Car  Car    120.001
   6   39   41   O3  Car  Car    119.999
  40   39   41  Car  Car  Car    120.001
  15   40   39   O2  Car  Car    120.001
  15   40   43   O2  Car  Car    119.999
  39   40   43  Car  Car  Car    120.001
  16   41   39   O2  Car  Car    120.001
  16   41   42   O2  Car  Car    119.998
  39   41   42  Car  Car  Car    120.001
  41   42   44  Car  Car  Car    119.998
  41   42   45  Car  Car  Car    119.116
  44   42   45  Car  Car  Car    120.886
  40   43   47  Car  Car  Car    120.001
  40   43   48  Car  Car  Car    119.999
  47   43   48  Car  Car  Car    120.001
  15   44   42   O2  Car  Car    119.998
  15   44   46   O2  Car  Car    119.116
  42   44   46  Car  Car  Car    120.886
  17   45   42   O3  Car  Car    120.222
  17   45   49   O3  Car  Car    120.225
  42   45   49  Car  Car  Car    119.554
  44   46   50  Car  Car  Car    119.554
  44   46   86  Car  Car   HC    120.221
  50   46   86  Car  Car   HC    120.225
  43   47   51  Car  Car  Car    120.001
  43   47   87  Car  Car   HC    120.002
  51   47   87  Car  Car   HC    119.998
  43   48   52  Car  Car  Car    120.001
  43   48   88  Car  Car   HC    120.001
  52   48   88  Car  Car   HC    119.998
  45   49   50  Car  Car  Car    119.560
  45   49   89  Car  Car   HC    120.215
  50   49   89  Car  Car   HC    120.225
  18   50   46   O3  Car  Car    120.216
  18   50   49   O3  Car  Car    120.224
  46   50   49  Car  Car  Car    119.560
  19   51   47   O3  Car  Car    120.001
  19   51   53   O3  Car  Car    119.998
  47   51   53  Car  Car  Car    120.001
  48   52   53  Car  Car  Car    119.998
  48   52   90  Car  Car   HC    120.000
  53   52   90  Car  Car   HC    120.002
  20   53   51   O3  Car  Car    120.001
  20   53   52   O3  Car  Car    120.001
  51   53   52  Car  Car  Car    119.998
  19   54   94   O3   C3   HC     89.996
  19   54   95   O3   C3   HC    179.974
  19   54   96   O3   C3   HC     90.004
  94   54   95   HC   C3   HC     90.000
  94   54   96   HC   C3   HC    179.974
  95   54   96   HC   C3   HC     90.000


TORSION ANGLES
  22   21    1   26      0.026
  25   21    1   26    179.974
  55   21    1   26      0.026
   3   26    1   21      0.026
  27   26    1   21    179.974
  60   26    1   21    179.974
  25    2   24   23      0.026
  25    2   24   29    179.974
  25    2   24   58    179.974
  24    2   25    6    179.974
  24    2   25   21      0.026
  24    2   25   59    179.974
  31    3   26    1    179.974
  31    3   26   27      0.026
  31    3   26   60    180.000
  26    3   31   30      0.026
  26    3   31   37    179.974
  26    3   31   66    179.974
  32    4   29   24    179.974
  32    4   29   63      0.026
  32    4   29   64      0.026
   8   32    4   29      0.026
  33   32    4   29    179.974
  67   32    4   29    179.974
  21   22    5   72    179.974
  23   22    5   72      0.026
  56   22    5   72    179.974
  39    6   25    2      0.026
  39    6   25   21    179.974
  39    6   25   59    179.974
  25    6   39   40    179.974
  25    6   39   41      0.026
  22   23    7   73    179.974
  24   23    7   73      0.026
  57   23    7   73      0.026
  36    8   32    4    179.974
  36    8   32   33      0.026
  36    8   32   67    179.974
  32    8   36   35      0.026
  32    8   36   38    179.974
  32    8   36   71    179.974
  26   27    9   77    179.974
  28   27    9   77      0.026
  61   27    9   77    179.974
  27   28   10   78    179.974
  30   28   10   78      0.026
  62   28   10   78    179.974
  28   30   11   82    179.974
  31   30   11   82      0.026
  65   30   11   82      0.026
  32   33   12   83    179.974
  34   33   12   83      0.026
  68   33   12   83    179.974
  33   34   13   84    179.974
  35   34   13   84      0.026
  69   34   13   84    179.974
  34   35   14   85    179.974
  36   35   14   85      0.026
  70   35   14   85      0.026
  44   15   40   39      0.026
  44   15   40   43    179.974
  40   15   44   42      0.026
  40   15   44   46    179.974
  91   17   45   42    179.974
  91   17   45   49      0.026
  92   18   50   46    179.974
  92   18   50   49      0.026
  54   19   51   47    179.974
  54   19   51   53      0.026
  51   19   54   94    179.974
  51   19   54   95    179.974
  51   19   54   96      0.026
  93   20   53   51    179.974
  93   20   53   52      0.026
   1   21   22    5      0.026
   1   21   22   23    179.974
   1   21   22   56      0.026
  25   21   22    5    179.974
  25   21   22   23      0.026
  25   21   22   56    179.974
  55   21   22    5      0.026
  55   21   22   23    179.974
  55   21   22   56      0.026
   1   21   25    2    179.974
   1   21   25    6      0.026
   1   21   25   59      0.026
  22   21   25    2      0.026
  22   21   25    6    179.974
  22   21   25   59    179.974
  55   21   25    2    179.974
  55   21   25    6      0.026
  55   21   25   59      0.026
   5   22   23    7      0.026
   5   22   23   24    179.974
   5   22   23   57      0.026
  21   22   23    7    179.974
  21   22   23   24      0.026
  21   22   23   57    179.974
  56   22   23    7      0.026
  56   22   23   24    179.974
  56   22   23   57      0.026
   7   23   24    2    179.974
   7   23   24   29      0.026
   7   23   24   58    179.974
  22   23   24    2      0.026
  22   23   24   29    179.974
  22   23   24   58      0.026
  57   23   24    2    179.974
  57   23   24   29      0.026
  57   23   24   58    179.974
   2   24   29    4    179.974
   2   24   29   63      0.026
   2   24   29   64      0.026
  23   24   29    4      0.026
  23   24   29   63    179.974
  23   24   29   64    179.974
  58   24   29    4    179.974
  58   24   29   63      0.026
  58   24   29   64      0.026
   1   26   27    9      0.026
   1   26   27   28    179.974
   1   26   27   61      0.026
   3   26   27    9    179.974
   3   26   27   28      0.026
   3   26   27   61    179.974
  60   26   27    9      0.026
  60   26   27   28    179.974
  60   26   27   61      0.026
   9   27   28   10      0.026
   9   27   28   30    179.974
   9   27   28   62      0.026
  26   27   28   10    179.974
  26   27   28   30      0.026
  26   27   28   62    179.974
  61   27   28   10      0.026
  61   27   28   30    179.974
  61   27   28   62      0.026
  10   28   30   11      0.026
  10   28   30   31    179.974
  10   28   30   65    180.000
  27   28   30   11    179.974
  27   28   30   31      0.026
  27   28   30   65    180.000
  62   28   30   11    180.000
  62   28   30   31    180.000
  62   28   30   65    180.000
  11   30   31    3    179.974
  11   30   31   37      0.026
  11   30   31   66      0.026
  28   30   31    3      0.026
  28   30   31   37    179.974
  28   30   31   66    179.974
  65   30   31    3    179.974
  65   30   31   37      0.026
  65   30   31   66      0.026
   3   31   37   74    179.974
   3   31   37   75    180.000
   3   31   37   76      0.026
  30   31   37   74      0.026
  30   31   37   75    180.000
  30   31   37   76    179.974
  66   31   37   74    179.974
  66   31   37   75    180.000
  66   31   37   76      0.026
   4   32   33   12      0.026
   4   32   33   34    179.974
   4   32   33   68      0.026
   8   32   33   12    179.974
   8   32   33   34      0.026
   8   32   33   68    179.974
  67   32   33   12      0.026
  67   32   33   34    179.974
  67   32   33   68      0.026
  12   33   34   13      0.026
  12   33   34   35    179.974
  12   33   34   69      0.026
  32   33   34   13    179.974
  32   33   34   35      0.026
  32   33   34   69    179.974
  68   33   34   13      0.026
  68   33   34   35    179.974
  68   33   34   69      0.026
  13   34   35   14      0.026
  13   34   35   36    179.974
  13   34   35   70      0.026
  33   34   35   14    179.974
  33   34   35   36      0.026
  33   34   35   70    179.974
  69   34   35   14      0.026
  69   34   35   36    179.974
  69   34   35   70      0.026
  14   35   36    8    179.974
  14   35   36   38      0.026
  14   35   36   71    180.000
  34   35   36    8      0.026
  34   35   36   38    179.974
  34   35   36   71    180.000
  70   35   36    8    179.974
  70   35   36   38      0.026
  70   35   36   71    180.000
   8   36   38   79    179.974
   8   36   38   80    179.974
   8   36   38   81      0.026
  35   36   38   79      0.026
  35   36   38   80      0.026
  35   36   38   81    179.974
  71   36   38   79    179.974
  71   36   38   80    179.974
  71   36   38   81      0.026
   6   39   40   15    179.974
   6   39   40   43      0.026
  41   39   40   15      0.026
  41   39   40   43    179.974
   6   39   41   16      0.026
   6   39   41   42    179.974
  40   39   41   16    179.974
  40   39   41   42      0.026
  15   40   43   47      0.026
  15   40   43   48    179.974
  39   40   43   47    179.974
  39   40   43   48      0.026
  16   41   42   44    179.974
  16   41   42   45      0.026
  39   41   42   44      0.026
  39   41   42   45    179.974
  41   42   44   15      0.026
  41   42   44   46    179.974
  45   42   44   15    179.974
  45   42   44   46      0.026
  41   42   45   17      0.026
  41   42   45   49    179.974
  44   42   45   17    179.974
  44   42   45   49      0.026
  40   43   47   51    179.974
  40   43   47   87      0.026
  48   43   47   51      0.026
  48   43   47   87    179.974
  40   43   48   52    179.974
  40   43   48   88      0.026
  47   43   48   52      0.026
  47   43   48   88    179.974
  15   44   46   50    179.974
  15   44   46   86      0.026
  42   44   46   50      0.026
  42   44   46   86    179.974
  17   45   49   50    179.974
  17   45   49   89      0.026
  42   45   49   50      0.026
  42   45   49   89    179.974
  44   46   50   18    179.974
  44   46   50   49      0.026
  86   46   50   18      0.026
  86   46   50   49    179.974
  43   47   51   19    179.974
  43   47   51   53      0.026
  87   47   51   19      0.026
  87   47   51   53    179.974
  43   48   52   53      0.026
  43   48   52   90    179.974
  88   48   52   53    179.974
  88   48   52   90      0.026
  45   49   50   18    179.974
  45   49   50   46      0.026
  89   49   50   18      0.026
  89   49   50   46    179.974
  19   51   53   20      0.026
  19   51   53   52    179.974
  47   51   53   20    179.974
  47   51   53   52      0.026
  48   52   53   20    179.974
  48   52   53   51      0.026
  90   52   53   20      0.026
  90   52   53   51    179.974


CHIRAL ATOMS
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974
  90   52   53   51    179.974