Sign In Join Free

Products Information


ID: AN-45506
CAS:518-94-5
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O1c2c3[C@H](N(CCc3cc(OC)c2OC)C)Cc2ccc(Oc3c4[C@H](N(CCc4cc(OC)c3OC)C)Cc3ccc1cc3)cc2	121313
FORMULA: C38H42N2O6
MASS: 622.7499
EXACT MASS: 622.3042871
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.2916     0.0000 
   O   3    1.0000     6.2450     0.0000 
   O   4    6.2450     1.0000     7.2111     0.0000 
   O   5    2.6457     7.8103     2.0000     8.7178     0.0000 
   O   6    7.8103     2.6457     8.7178     2.0000    10.3923     0.0000 
   N   7    3.6056     5.0000     4.3590     5.5678     4.5826     7.5498 
   N   8    5.0000     3.6055     5.5678     4.3589     7.5498     4.5826 
   C   9    2.6458     4.5826     3.4641     5.2915     4.0000     7.2111 
   C  10    4.5826     2.6458     5.2915     3.4641     7.2111     4.0000 
   C  11    5.2915     2.0000     6.0828     2.6458     7.9373     3.0000 
   C  12    2.0000     5.2915     2.6458     6.0828     3.0000     7.9373 
   C  13    6.0000     4.0000     6.5574     4.5826     8.5440     4.3589 
   C  14    4.0001     6.0000     4.5826     6.5574     4.3590     8.5440 
   C  15    2.6458     6.2450     3.0000     7.0000     2.6458     8.8882 
   C  16    6.2450     2.6458     7.0000     3.0000     8.8882     2.6458 
   C  17    6.5574     3.6056     7.2111     4.0000     9.1652     3.4641 
   C  18    3.6056     6.5574     4.0000     7.2111     3.4641     9.1652 
   C  19    4.0000     3.4641     4.5826     4.3589     6.5574     5.0000 
   C  20    3.4642     4.0000     4.3590     4.5826     5.0001     6.5574 
   C  21    1.0001     5.1962     1.7321     6.0828     2.6458     7.8102 
   C  22    5.1962     1.0001     6.0828     1.7321     7.8102     2.6458 
   C  23    3.6056     3.0000     4.5826     3.6055     5.5678     5.5678 
   C  24    3.0000     3.6055     3.6056     4.5826     5.5678     5.5677 
   C  25    4.5826     4.3590     5.0000     5.1962     7.0000     5.5678 
   C  26    4.3590     4.5826     5.1962     5.0000     5.5678     7.0000 
   C  27    2.6458     7.0000     2.6458     7.8102     1.7321     9.6437 
   C  28    7.0000     2.6458     7.8102     2.6458     9.6437     1.7321 
   C  29    1.0000     6.0828     1.0000     7.0000     1.7320     8.6603 
   C  30    6.0828     1.0000     7.0000     1.0000     8.6603     1.7320 
   C  31    2.0000     6.9283     1.7320     7.8103     1.0000     9.5394 
   C  32    6.9283     2.0000     7.8103     1.7320     9.5394     1.0000 
   C  33    3.0000     2.6458     4.0000     3.4641     5.2915     5.2915 
   C  34    2.6457     4.5826     3.0000     5.5678     5.0000     6.5575 
   C  35    4.5826     2.6457     5.5678     3.0000     6.5575     5.0000 
   C  36    2.6458     3.0000     3.4641     4.0000     5.2915     5.2915 
   C  37    4.5827     1.0000     5.5678     1.7320     7.0000     3.6055 
   C  38    1.0000     4.5827     1.7320     5.5678     3.6055     7.0000 
   C  39    1.7320     5.0001     2.0000     6.0000     4.0000     7.2111 
   C  40    3.6056     1.7321     4.5826     2.6458     6.0828     4.3589 
   C  41    1.7321     3.6056     2.6458     4.5826     4.3589     6.0828 
   C  42    5.0001     1.7320     6.0000     2.0000     7.2111     4.0000 
   C  43    7.2111     2.0000     8.1854     1.0000     9.6437     1.7320 
   C  44    2.0000     7.2111     1.0000     8.1854     1.7320     9.6437 
   C  45    8.6603     3.6055     9.5394     3.0000    11.2694     1.0000 
   C  46    3.6055     8.6603     3.0000     9.5394     1.0000    11.2694 
   H  47    2.1859     3.9792     3.1270     4.7785     4.0893     6.6249 
   H  48    3.9792     2.1859     4.7785     3.1270     6.6249     4.0893 
   H  49    4.4927     5.9238     5.1331     6.3974     4.9779     8.3962 
   H  50    4.4927     6.5860     4.9969     7.1127     4.5430     9.1061 
   H  51    5.9238     4.4927     6.3974     5.1331     8.3962     4.9779 
   H  52    6.5860     4.4927     7.1127     4.9969     9.1061     4.5430 
   H  53    6.9907     4.2226     7.5930     4.5875     9.5684     3.8917 
   H  54    7.0887     3.6998     7.7727     3.9400     9.7116     3.1022 
   H  55    4.2226     6.9905     4.5875     7.5929     3.8918     9.5683 
   H  56    3.6998     7.0886     3.9399     7.7726     3.1022     9.7115 
   H  57    4.0761     3.9399     4.9779     4.3997     5.5866     6.3974 
   H  58    3.7221     4.5875     4.5430     5.1245     4.9303     7.1127 
   H  59    3.9399     4.0761     4.3997     4.9779     6.3974     5.5866 
   H  60    4.5875     3.7221     5.1245     4.5430     7.1127     4.9303 
   H  61    4.0204     4.0019     4.9156     4.4739     5.5055     6.4705 
   H  62    4.8708     4.4186     5.7415     4.7206     6.1810     6.7115 
   H  63    4.7546     5.1724     5.5323     5.5456     5.6973     7.5433 
   H  64    4.0019     4.0204     4.4739     4.9156     6.4705     5.5055 
   H  65    4.4186     4.8708     4.7206     5.7415     6.7115     6.1810 
   H  66    5.1724     4.7546     5.5456     5.5323     7.5433     5.6973 
   H  67    3.2380     7.5792     3.1408     8.3704     1.8397    10.2247 
   H  68    7.5792     3.2380     8.3704     3.1408    10.2247     1.8397 
   H  69    3.1407     5.0105     3.3533     5.9770     5.3371     6.8180 
   H  70    2.3801     3.1408     3.3800     4.0130     4.7101     5.7745 
   H  71    3.1408     2.3801     4.0130     3.3800     5.7745     4.7101 
   H  72    5.0105     3.1407     5.9770     3.3533     6.8180     5.3371 
   H  73    3.4849     1.8397     4.4187     2.8292     6.0634     4.3318 
   H  74    1.8396     5.6200     1.7732     6.6200     3.7289     7.8144 
   H  75    5.6200     1.8396     6.6200     1.7732     7.8144     3.7289 
   H  76    1.8397     3.4849     2.8292     4.4187     4.3318     6.0634 
   H  77    7.3846     2.0938     8.3386     1.1766     9.8833     1.1121 
   H  78    7.8145     2.6200     8.7924     1.6200    10.2248     1.8397 
   H  79    7.0878     2.0939     8.0770     1.1766     9.4387     2.3520 
   H  80    2.0938     7.3846     1.1766     8.3386     1.1121     9.8833 
   H  81    2.6199     7.8144     1.6199     8.7923     1.8396    10.2247 
   H  82    2.0939     7.0878     1.1766     8.0770     2.3520     9.4387 
   H  83    8.3675     3.5086     9.2164     3.0634    10.9973     1.1766 
   H  84    9.2024     4.2100    10.0650     3.6200    11.8231     1.6200 
   H  85    8.9863     3.8024     9.8908     3.0634    11.5684     1.1766 
   H  86    3.5086     8.3675     3.0634     9.2164     1.1766    10.9973 
   H  87    4.2100     9.2024     3.6200    10.0650     1.6200    11.8231 
   H  88    3.8024     8.9863     3.0634     9.8908     1.1766    11.5684 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    6.9282     0.0000 
   C   9    1.0001     6.0827     0.0000 
   C  10    6.0828     1.0000     5.2915     0.0000 
   C  11    6.2450     1.7320     5.5678     1.0000     0.0000 
   C  12    1.7321     6.2450     1.0000     5.5678     6.0000     0.0000 
   C  13    7.8102     1.0000     7.0000     1.7320     2.0000     7.2111 
   C  14    1.0000     7.8102     1.7321     7.0000     7.2111     2.0000 
   C  15    2.0000     7.2111     1.7320     6.5574     7.0000     1.0000 
   C  16    7.2111     2.0000     6.5574     1.7320     1.0000     7.0000 
   C  17    7.9373     1.7320     7.2111     2.0000     1.7320     7.5498 
   C  18    1.7321     7.9372     2.0000     7.2111     7.5498     1.7320 
   C  19    6.0828     1.0000     5.1961     1.0000     2.0000     5.2915 
   C  20    1.0000     6.0828     1.0001     5.1962     5.2915     2.0000 
   C  21    2.6458     5.5678     1.7320     5.0000     5.5678     1.0000 
   C  22    5.5678     2.6457     5.0000     1.7320     1.0000     5.5678 
   C  23    2.0000     5.2915     1.7321     4.3589     4.3589     2.6458 
   C  24    5.2915     2.0000     4.3589     1.7320     2.6457     4.3589 
   C  25    7.0000     1.0001     6.0828     1.7321     2.6458     6.0828 
   C  26    1.0000     7.0000     1.7321     6.0828     6.0828     2.6458 
   C  27    3.0000     7.5498     2.6457     7.0000     7.5498     1.7320 
   C  28    7.5498     2.9999     7.0000     2.6457     1.7320     7.5498 
   C  29    3.4642     6.0000     2.6458     5.5678     6.2450     1.7321 
   C  30    6.0000     3.4641     5.5678     2.6458     1.7321     6.2450 
   C  31    3.6056     7.0000     3.0000     6.5574     7.2111     2.0000 
   C  32    7.0000     3.6055     6.5574     3.0000     2.0000     7.2111 
   C  33    2.6458     4.3589     2.0000     3.4641     3.6055     2.6457 
   C  34    5.5678     2.6458     4.5826     2.6458     3.6056     4.3589 
   C  35    2.6457     5.5677     2.6458     4.5826     4.3589     3.6056 
   C  36    4.3589     2.6457     3.4641     2.0000     2.6457     3.6055 
   C  37    4.0000     4.0000     3.6056     3.0000     2.6458     4.3589 
   C  38    4.0001     4.0000     3.0000     3.6056     4.3589     2.6458 
   C  39    5.0001     3.6056     4.0000     3.4641     4.3589     3.6056 
   C  40    3.6056     3.6055     3.0000     2.6457     2.6457     3.6055 
   C  41    3.6056     3.6055     2.6457     3.0000     3.6055     2.6457 
   C  42    3.6055     5.0000     3.4641     4.0000     3.6056     4.3589 
   C  43    6.2450     5.1961     6.0828     4.3589     3.4641     6.9282 
   C  44    5.1962     6.2450     4.3589     6.0828     6.9282     3.4641 
   C  45    8.5440     5.0000     8.1854     4.5826     3.6056     8.8882 
   C  46    5.0001     8.5440     4.5826     8.1854     8.8882     3.6056 
   H  47    1.7874     5.2361     0.8500     4.4597     4.7843     1.3124 
   H  48    5.2361     1.7874     4.4597     0.8500     1.3124     4.7843 
   H  49    1.0812     8.0066     2.0295     7.1524     7.2795     2.5068 
   H  50    1.5967     8.4267     2.3451     7.6197     7.8279     2.5068 
   H  51    8.0067     1.0812     7.1524     2.0295     2.5068     7.2795 
   H  52    8.4268     1.5967     7.6197     2.3451     2.5068     7.8279 
   H  53    8.5194     2.0296     7.7727     2.5069     2.3451     8.0746 
   H  54    8.2728     2.3451     7.5930     2.5069     2.0296     7.9887 
   H  55    2.0295     8.5193     2.5068     7.7726     8.0745     2.3451 
   H  56    2.3451     8.2727     2.5068     7.5929     7.9886     2.0295 
   H  57    1.2648     6.3669     1.5968     5.4394     5.4242     2.5913 
   H  58    0.4682     6.6842     1.0813     5.8077     5.9114     1.9884 
   H  59    6.3669     1.2648     5.4394     1.5968     2.5913     5.4242 
   H  60    6.6843     0.4682     5.8077     1.0813     1.9884     5.9114 
   H  61    1.1766     6.3870     1.5201     5.4651     5.4651     2.5121 
   H  62    1.6199     7.1150     2.2901     6.1647     6.0634     3.2380 
   H  63    1.1766     7.6141     2.1115     6.7008     6.7008     2.9083 
   H  64    6.3870     1.1766     5.4651     1.5201     2.5121     5.4651 
   H  65    7.1151     1.6200     6.1647     2.2901     3.2380     6.0634 
   H  66    7.6142     1.1767     6.7008     2.1115     2.9083     6.7008 
   H  67    3.3533     8.1660     3.1407     7.6200     8.1660     2.2901 
   H  68    8.1661     3.3532     7.6200     3.1407     2.2901     8.1660 
   H  69    6.1810     2.6009     5.1927     2.8292     3.8242     4.9340 
   H  70    2.6009     4.3318     1.7732     3.5191     3.8242     2.2146 
   H  71    4.3318     2.6008     3.5191     1.7732     2.2146     3.8242 
   H  72    2.6008     6.1809     2.8292     5.1927     4.9340     3.8242 
   H  73    4.0601     3.0074     3.3533     2.0699     2.2146     3.8242 
   H  74    5.3371     4.0601     4.3433     4.0130     4.9340     3.8242 
   H  75    4.0601     5.3370     4.0130     4.3433     3.8242     4.9340 
   H  76    3.0074     4.0601     2.0699     3.3533     3.8242     2.2146 
   H  77    6.6898     4.9155     6.4560     4.1517     3.1995     7.2581 
   H  78    6.7056     5.7415     6.6019     4.9340     4.0131     7.4716 
   H  79    5.8323     5.5322     5.7523     4.6402     3.8121     6.6400 
   H  80    4.9156     6.6898     4.1517     6.4560     7.2581     3.1995 
   H  81    5.7415     6.7056     4.9339     6.6018     7.4716     4.0130 
   H  82    5.5323     5.8323     4.6402     5.7523     6.6400     3.8121 
   H  83    8.5036     4.4738     8.0769     4.1339     3.1879     8.7271 
   H  84    9.1610     5.3371     8.7923     5.0104     4.0601     9.4829 
   H  85    8.6289     5.5456     8.3386     5.0675     4.0751     9.0888 
   H  86    4.4739     8.5036     4.1339     8.0769     8.7271     3.1879 
   H  87    5.3371     9.1610     5.0104     8.7923     9.4829     4.0601 
   H  88    5.5457     8.6289     5.0675     8.3386     9.0888     4.0751 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    8.7178     0.0000 
   C  15    8.1853     1.7321     0.0000 
   C  16    1.7320     8.1854     8.0000     0.0000 
   C  17    1.0000     8.8882     8.5440     1.0000     0.0000 
   C  18    8.8882     1.0001     1.0000     8.5440     9.1651     0.0000 
   C  19    2.0000     6.9282     6.2450     2.6457     2.6457     7.0000 
   C  20    6.9282     2.0000     2.6458     6.2450     7.0000     2.6458 
   C  21    6.5574     3.0000     1.7320     6.5574     7.0000     2.6457 
   C  22    2.9999     6.5574     6.5574     1.7320     2.6457     7.0000 
   C  23    6.0828     3.0000     3.4641     5.2915     6.0828     3.6056 
   C  24    3.0000     6.0828     5.2915     3.4641     3.6055     6.0827 
   C  25    1.7321     7.8103     7.0000     3.0000     2.6458     7.8102 
   C  26    7.8102     1.7320     3.0000     7.0000     7.8102     2.6458 
   C  27    8.5440     2.6458     1.0000     8.5440     9.0000     1.7320 
   C  28    2.6457     8.5440     8.5440     1.0000     1.7320     9.0000 
   C  29    7.0000     3.6056     2.0000     7.2111     7.5498     3.0000 
   C  30    3.6055     7.0000     7.2111     2.0000     3.0000     7.5498 
   C  31    8.0000     3.4642     1.7321     8.1854     8.5440     2.6458 
   C  32    3.4641     8.0000     8.1854     1.7321     2.6458     8.5440 
   C  33    5.1961     3.6056     3.6055     4.5826     5.2915     4.0000 
   C  34    3.6056     6.2450     5.1962     4.3589     4.3589     6.0828 
   C  35    6.2450     3.6055     4.3589     5.1962     6.0828     4.3589 
   C  36    3.6055     5.1962     4.5826     3.6055     4.0000     5.2915 
   C  37    4.5826     5.0000     5.2915     3.4641     4.3589     5.5678 
   C  38    5.0000     4.5827     3.4641     5.2915     5.5678     4.3589 
   C  39    4.5826     5.5678     4.3589     5.1962     5.2915     5.2915 
   C  40    4.3589     4.5826     4.5826     3.6055     4.3589     5.0000 
   C  41    4.5826     4.3589     3.6055     4.5826     5.0000     4.3589 
   C  42    5.5677     4.5826     5.1962     4.3589     5.2915     5.2915 
   C  43    5.2915     7.2111     7.8102     3.6055     4.5826     7.9373 
   C  44    7.2111     5.2915     3.6055     7.8102     7.9373     4.5826 
   C  45    4.5826     9.5394     9.8489     3.0000     3.6055    10.1489 
   C  46    9.5394     4.5826     3.0000     9.8489    10.1489     3.6055 
   H  47    6.1599     2.5821     2.2792     5.7807     6.3988     2.7689 
   H  48    2.5820     6.1599     5.7807     2.2792     2.7689     6.3988 
   H  49    8.8820     0.6199     2.3451     8.2326     8.9848     1.5968 
   H  50    9.3367     0.6200     2.0295     8.8000     9.5074     1.0813 
   H  51    0.6200     8.8821     8.2326     2.3451     1.5968     8.9848 
   H  52    0.6200     9.3368     8.8000     2.0295     1.0813     9.5074 
   H  53    1.0813     9.4620     9.0636     1.5967     0.6200     9.7116 
   H  54    1.5967     9.2406     8.9872     1.0813     0.6200     9.5684 
   H  55    9.4619     1.0812     1.5968     9.0636     9.7115     0.6200 
   H  56    9.2405     1.5968     1.0812     8.9871     9.5683     0.6199 
   H  57    7.1639     2.1943     3.1512     6.3409     7.1524     2.9967 
   H  58    7.5395     1.4332     2.4059     6.8637     7.6197     2.1997 
   H  59    2.1944     7.1640     6.3409     3.1512     2.9967     7.1524 
   H  60    1.4332     7.5396     6.8637     2.4059     2.1997     7.6197 
   H  61    7.1916     2.1114     3.0634     6.3870     7.1917     2.9083 
   H  62    7.8742     2.2900     3.6200     6.9386     7.7951     3.2380 
   H  63    8.4290     1.5200     3.0634     7.6141     8.4290     2.5121 
   H  64    2.1114     7.1917     6.3870     3.0634     2.9083     7.1917 
   H  65    2.2901     7.8743     6.9386     3.6200     3.2380     7.7951 
   H  66    1.5201     8.4291     7.6141     3.0634     2.5121     8.4290 
   H  67    9.1610     2.8292     1.4158     9.1610     9.6200     1.8396 
   H  68    2.8291     9.1610     9.1610     1.4158     1.8396     9.6200 
   H  69    3.4849     6.8429     5.7415     4.4726     4.3318     6.6486 
   H  70    5.2330     3.4849     3.2069     4.8212     5.4428     3.7289 
   H  71    3.4849     5.2330     4.8212     3.2069     3.7289     5.4428 
   H  72    6.8428     3.4849     4.4726     5.7415     6.6486     4.3318 
   H  73    3.7979     5.0104     4.8212     3.2069     3.8787     5.3371 
   H  74    5.0104     5.8193     4.4726     5.7415     5.7745     5.4428 
   H  75    5.8193     5.0104     5.7415     4.4726     5.4428     5.7745 
   H  76    5.0104     3.7980     3.2069     4.8212     5.3371     3.8787 
   H  77    4.9080     7.6699     8.1703     3.1879     4.1339     8.3563 
   H  78    5.7745     7.6540     8.3334     4.0602     5.0105     8.4158 
   H  79    5.7166     6.7780     7.4843     4.0750     5.0675     7.5460 
   H  80    7.6699     4.9081     3.1879     8.1703     8.3563     4.1339 
   H  81    7.6540     5.7745     4.0601     8.3333     8.4157     5.0104 
   H  82    6.7780     5.7167     4.0750     7.4843     7.5460     5.0675 
   H  83    4.0019     9.5032     9.7038     2.4825     3.0148    10.0616 
   H  84    4.8212    10.1570    10.4482     3.3533     3.8242    10.7603 
   H  85    5.1724     9.6155    10.0303     3.5505     4.2047    10.2729 
   H  86    9.5032     4.0019     2.4825     9.7038    10.0616     3.0148 
   H  87   10.1570     4.8213     3.3533    10.4482    10.7603     3.8242 
   H  88    9.6155     5.1725     3.5505    10.0303    10.2729     4.2047 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.2915     0.0000 
   C  21    4.5826     2.6458     0.0000 
   C  22    2.6457     4.5826     5.2915     0.0000 
   C  23    4.5826     1.0000     3.0000     3.6056     0.0000 
   C  24    1.0000     4.5826     3.6055     2.9999     4.0000     0.0000 
   C  25    1.0001     6.2450     5.2915     3.4641     5.5678     1.7321 
   C  26    6.2450     1.0000     3.4641     5.2915     1.7320     5.5677 
   C  27    6.5574     3.6056     2.0000     7.2111     4.3589     5.5678 
   C  28    3.6055     6.5574     7.2111     2.0000     5.5678     4.3589 
   C  29    5.0000     3.6056     1.0001     6.0828     4.0001     4.0000 
   C  30    3.6055     5.0000     6.0828     1.0001     4.0000     4.0000 
   C  31    6.0000     4.0001     1.7321     7.0000     4.5827     5.0000 
   C  32    4.0000     6.0000     7.0000     1.7321     5.0000     4.5826 
   C  33    3.6055     1.7321     2.6457     3.0000     1.0001     2.9999 
   C  34    1.7321     5.0001     3.4641     4.0000     4.5826     1.0001 
   C  35    5.0000     1.7320     4.0000     3.4641     1.0000     4.5826 
   C  36    1.7320     3.6056     3.0000     2.6457     3.0000     1.0000 
   C  37    3.6055     3.0000     4.3589     1.7321     2.0000     3.4641 
   C  38    3.0000     3.6056     1.7321     4.3589     3.4642     2.0000 
   C  39    2.6458     4.5826     2.6458     4.5826     4.3590     1.7321 
   C  40    2.9999     2.6458     3.4641     2.0000     1.7321     2.6457 
   C  41    2.6457     3.0000     2.0000     3.4641     2.6458     1.7320 
   C  42    4.5826     2.6457     4.5826     2.6458     1.7320     4.3589 
   C  43    5.2915     5.2915     7.0000     2.6458     4.3589     5.5677 
   C  44    5.2915     5.2915     2.6458     7.0000     5.5678     4.3589 
   C  45    5.5677     7.5498     8.7178     3.4641     6.5574     6.2450 
   C  46    7.5498     5.5678     3.4641     8.7178     6.2450     6.5574 
   H  47    4.3461     1.3125     1.5000     4.2850     1.5002     3.5158 
   H  48    1.3124     4.3462     4.2850     1.5000     3.5159     1.5001 
   H  49    7.1639     1.9883     3.4977     6.5606     2.9560     6.3669 
   H  50    7.5395     2.5913     3.4977     7.1642     3.5889     6.6842 
   H  51    1.9884     7.1640     6.5606     3.4977     6.3669     2.9561 
   H  52    2.5913     7.5396     7.1642     3.4977     6.6843     3.5889 
   H  53    3.0115     7.5915     7.4856     3.2657     6.6843     4.0024 
   H  54    3.2326     7.3136     7.4856     2.8114     6.3670     4.1713 
   H  55    7.5914     3.0114     3.2657     7.4855     4.0023     6.6842 
   H  56    7.3135     3.2325     2.8113     7.4855     4.1712     6.3669 
   H  57    5.6349     0.6199     3.2656     4.6339     1.0812     4.9968 
   H  58    5.8749     0.6200     2.8113     5.1957     1.5967     5.1331 
   H  59    0.6200     5.6350     4.6339     3.2656     4.9969     1.0812 
   H  60    0.6200     5.8749     5.1957     2.8113     5.1332     1.5967 
   H  61    5.6451     0.5572     3.1995     4.6842     1.1121     4.9941 
   H  62    6.4221     1.4157     4.0130     5.2100     1.8396     5.8193 
   H  63    6.8484     1.5678     3.8121     5.9015     2.3520     6.1504 
   H  64    0.5573     5.6452     4.6842     3.1995     4.9942     1.1121 
   H  65    1.4158     6.4222     5.2100     4.0130     5.8193     1.8397 
   H  66    1.5679     6.8485     5.9015     3.8121     6.1504     2.3521 
   H  67    7.1725     4.0601     2.6200     7.8144     4.8708     6.1810 
   H  68    4.0600     7.1725     7.8144     2.6200     6.1810     4.8707 
   H  69    1.8397     5.6200     4.0130     4.3433     5.1928     1.4158 
   H  70    3.4849     1.8397     2.0699     3.3533     1.4158     2.7430 
   H  71    1.8396     3.4849     3.3533     2.0699     2.7431     1.4157 
   H  72    5.6199     1.8396     4.3433     4.0130     1.4157     5.1927 
   H  73    2.3800     3.1408     3.5191     1.7732     2.2901     2.0698 
   H  74    3.1408     5.0105     2.8292     5.1927     4.8708     2.2901 
   H  75    5.0104     3.1407     5.1927     2.8292     2.2900     4.8707 
   H  76    3.1407     2.3801     1.7732     3.5191     2.0699     2.2900 
   H  77    5.1221     5.7166     7.2530     2.5121     4.7545     5.5054 
   H  78    5.8809     5.7745     7.5792     3.2380     4.8708     6.1810 
   H  79    5.5255     4.9081     6.7943     2.9083     4.0203     5.6972 
   H  80    5.7166     5.1222     2.5121     7.2530     5.5055     4.7546 
   H  81    5.7745     5.8809     3.2380     7.5792     6.1810     4.8708 
   H  82    4.9081     5.5256     2.9083     6.7943     5.6973     4.0204 
   H  83    5.1005     7.5040     8.4905     3.1995     6.5047     5.8322 
   H  84    5.9770     8.1660     9.2900     4.0131     7.1725     6.7055 
   H  85    6.0625     7.6458     8.9822     3.8121     6.6677     6.6898 
   H  86    7.5040     5.1005     3.1995     8.4905     5.8323     6.5047 
   H  87    8.1661     5.9770     4.0131     9.2900     6.7056     7.1725 
   H  88    7.6458     6.0625     3.8121     8.9822     6.6899     6.6677 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.2111     0.0000 
   C  27    7.2111     4.0000     0.0000 
   C  28    4.0000     7.2111     9.1651     0.0000 
   C  29    5.5678     4.3590     1.7321     7.9373     0.0000 
   C  30    4.3590     5.5678     7.9373     1.7321     6.9283     0.0000 
   C  31    6.5574     4.5826     1.0001     8.8882     1.0000     7.8103 
   C  32    4.5826     6.5574     8.8882     1.0001     7.8103     1.0000 
   C  33    4.5826     2.6458     4.3589     5.0000     3.6056     3.6056 
   C  34    2.0000     6.0000     5.2915     5.2915     3.6055     5.0001 
   C  35    6.0000     2.0000     5.2915     5.2915     5.0001     3.6055 
   C  36    2.6458     4.5826     5.0000     4.3589     3.6056     3.6056 
   C  37    4.5826     3.6055     6.0828     3.6056     5.2916     2.0000 
   C  38    3.6055     4.5826     3.6056     6.0828     2.0000     5.2916 
   C  39    3.0000     5.5678     4.3589     6.0828     2.6457     5.5678 
   C  40    4.0000     3.4641     5.2915     4.0000     4.3589     2.6458 
   C  41    3.4641     4.0000     4.0000     5.2915     2.6458     4.3589 
   C  42    5.5678     3.0000     6.0828     4.3589     5.5678     2.6457 
   C  43    6.0828     5.5678     8.6602     3.0000     7.9373     1.7320 
   C  44    5.5678     6.0828     3.0000     8.6602     1.7320     7.9373 
   C  45    6.0000     8.0000    10.5830     2.0000     9.5394     2.6457 
   C  46    8.0000     6.0000     2.0000    10.5830     2.6457     9.5394 
   H  47    5.2361     2.2792     3.0322     6.2783     2.5001     4.9358 
   H  48    2.2792     5.2361     6.2783     3.0322     4.9358     2.5001 
   H  49    8.0791     1.4155     3.2656     8.5212     4.1713     6.9193 
   H  50    8.4140     2.1829     2.8113     9.1464     4.0024     7.5856 
   H  51    1.4155     8.0791     8.5212     3.2656     6.9193     4.1713 
   H  52    2.1829     8.4140     9.1464     2.8113     7.5856     4.0024 
   H  53    2.8114     8.4140     9.4834     2.1828     7.9887     3.5889 
   H  54    3.2657     8.0792     9.4834     1.4156     8.0746     2.9562 
   H  55    8.4140     2.8113     2.1829     9.4833     3.5889     7.9886 
   H  56    8.0791     3.2657     1.4155     9.4833     2.9561     8.0745 
   H  57    6.6108     0.6592     4.1346     6.5606     4.2226     4.9302 
   H  58    6.8165     0.6592     3.4019     7.1642     3.6998     5.5866 
   H  59    0.6592     6.6108     6.5606     4.1346     4.9302     4.2226 
   H  60    0.6592     6.8165     7.1642     3.4019     5.5866     3.6998 
   H  61    6.6177     0.6200     4.0477     6.6177     4.1518     4.9941 
   H  62    7.4071     0.6200     4.6200     7.0643     4.9340     5.3763 
   H  63    7.8087     0.6200     4.0478     7.8087     4.6403     6.1504 
   H  64    0.6200     6.6177     6.6177     4.0477     4.9941     4.1518 
   H  65    0.6200     7.4071     7.0643     4.6200     5.3763     4.9340 
   H  66    0.6200     7.8087     7.8087     4.0478     6.1504     4.6403 
   H  67    7.8144     4.3433     0.6200     9.7747     2.2901     8.5255 
   H  68    4.3433     7.8144     9.7747     0.6200     8.5255     2.2901 
   H  69    1.7732     6.6200     5.7745     5.4428     4.0601     5.3371 
   H  70    4.4187     2.8292     3.8787     5.3371     3.0074     4.0601 
   H  71    2.8292     4.4187     5.3371     3.8787     4.0601     3.0074 
   H  72    6.6200     1.7732     5.4428     5.7745     5.3371     4.0601 
   H  73    3.3800     4.0130     5.4428     3.7289     4.3318     2.6009 
   H  74    3.3533     5.9770     4.3318     6.6486     2.6008     6.1810 
   H  75    5.9770     3.3533     6.6486     4.3318     6.1810     2.6008 
   H  76    4.0130     3.3800     3.7289     5.4428     2.6009     4.3318 
   H  77    5.8449     6.0624     8.9863     2.4825     8.1613     1.5200 
   H  78    6.6487     5.9770     9.2024     3.3533     8.5256     2.2901 
   H  79    6.3723     5.1005     8.3675     3.5505     7.7565     2.1114 
   H  80    6.0624     5.8449     2.4825     8.9863     1.5200     8.1613 
   H  81    5.9770     6.6486     3.3533     9.2024     2.2900     8.5255 
   H  82    5.1005     6.3723     3.5505     8.3675     2.1114     7.7565 
   H  83    5.4719     8.0240    10.3966     1.4956     9.2745     2.5121 
   H  84    6.3328     8.6200    11.1707     2.3716    10.0958     3.2380 
   H  85    6.5443     8.0240    10.8018     2.5559     9.8364     2.9083 
   H  86    8.0240     5.4719     1.4956    10.3966     2.5121     9.2745 
   H  87    8.6200     6.3328     2.3716    11.1707     3.2380    10.0958 
   H  88    8.0240     6.5443     2.5559    10.8018     2.9083     9.8364 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    8.7178     0.0000 
   C  33    4.3589     4.5826     0.0000 
   C  34    4.5826     5.5678     3.6055     0.0000 
   C  35    5.5678     4.5826     1.7321     5.2915     0.0000 
   C  36    4.5826     4.3589     2.0000     1.7321     3.6055     0.0000 
   C  37    6.0828     3.0000     1.7321     4.3590     1.7320     2.6458 
   C  38    3.0000     6.0828     2.6458     1.7320     4.3590     1.7321 
   C  39    3.6055     6.2450     3.4641     1.0000     5.1962     2.0000 
   C  40    5.1962     3.6056     1.0000     3.4641     2.0000     1.7320 
   C  41    3.6056     5.1962     1.7320     2.0000     3.4641     1.0000 
   C  42    6.2450     3.6055     2.0000     5.1962     1.0000     3.4641 
   C  43    8.7178     2.0000     4.3589     6.5575     3.6055     5.0000 
   C  44    2.0000     8.7178     5.0000     3.6055     6.5575     4.3589 
   C  45   10.4403     1.7320     6.2450     7.2111     6.0000     6.0828 
   C  46    1.7320    10.4403     6.0828     6.0000     7.2111     6.2450 
   H  47    3.1181     5.9067     1.3334     3.7896     2.5001     2.6141 
   H  48    5.9067     3.1181     2.6141     2.5001     3.7896     1.3334 
   H  49    4.0761     7.9159     3.6997     6.6108     3.4019     5.4394 
   H  50    3.7221     8.5852     4.2225     6.8165     4.1347     5.8077 
   H  51    7.9159     4.0761     5.4394     3.4019     6.6108     3.6997 
   H  52    8.5852     3.7221     5.8077     4.1347     6.8165     4.2225 
   H  53    8.9872     3.1512     5.8749     4.6695     6.7004     4.4927 
   H  54    9.0637     2.4060     5.6351     4.9563     6.2748     4.4927 
   H  55    3.1513     8.9871     4.4926     6.7004     4.6694     5.8749 
   H  56    2.4060     9.0636     4.4926     6.2747     4.9562     5.6350 
   H  57    4.5875     5.9238     2.0295     5.4894     1.4155     4.0023 
   H  58    3.9400     6.5860     2.3451     5.4894     2.1829     4.1712 
   H  59    5.9238     4.5875     4.0023     1.4155     5.4894     2.0295 
   H  60    6.5860     3.9400     4.1712     2.1829     5.4894     2.3451 
   H  61    4.5068     5.9890     2.0404     5.4719     1.4956     4.0019 
   H  62    5.1928     6.3470     2.8292     6.3328     1.7732     4.8212 
   H  63    4.7391     7.1345     3.2567     6.5443     2.5558     5.1724 
   H  64    5.9890     4.5068     4.0019     1.4956     5.4719     2.0404 
   H  65    6.3470     5.1928     4.8212     1.7732     6.3328     2.8292 
   H  66    7.1345     4.7391     5.1724     2.5558     6.5443     3.2567 
   H  67    1.4158     9.4829     4.9340     5.8809     5.7745     5.6200 
   H  68    9.4829     1.4158     5.6200     5.7745     5.8809     4.9340 
   H  69    5.0104     5.8193     4.2100     0.6200     5.8809     2.2901 
   H  70    3.7980     5.0104     0.6200     3.2070     2.2901     1.7732 
   H  71    5.0104     3.7980     1.7732     2.2901     3.2070     0.6200 
   H  72    5.8193     5.0104     2.2901     5.8809     0.6200     4.2100 
   H  73    5.2330     3.4849     1.4158     2.9436     2.6200     1.2347 
   H  74    3.4849     6.8429     4.0130     1.4158     5.7415     2.6200 
   H  75    6.8429     3.4849     2.6200     5.7415     1.4158     4.0130 
   H  76    3.4849     5.2330     1.2347     2.6200     2.9436     1.4158 
   H  77    8.9822     1.4955     4.6403     6.5047     4.0750     5.0383 
   H  78    9.2901     2.3716     4.9341     7.1726     4.0601     5.6200 
   H  79    8.4906     2.5557     4.1517     6.6677     3.1879     5.0383 
   H  80    1.4955     8.9822     5.0383     4.0750     6.5047     4.6403 
   H  81    2.3715     9.2900     5.6199     4.0601     7.1725     4.9340 
   H  82    2.5557     8.4906     5.0383     3.1879     6.6677     4.1517 
   H  83   10.1988     1.5200     6.1022     6.7780     6.0319     5.7523 
   H  84   11.0075     2.2901     6.8428     7.6541     6.6200     6.6018 
   H  85   10.7124     2.1114     6.4446     7.6700     6.0319     6.4560 
   H  86    1.5200    10.1988     5.7523     6.0319     6.7780     6.1022 
   H  87    2.2901    11.0075     6.6018     6.6200     7.6541     6.8428 
   H  88    2.1114    10.7124     6.4560     6.0319     7.6700     6.4446 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    4.0001     0.0000 
   C  39    4.5826     1.0000     0.0000 
   C  40    1.0001     3.0000     3.6055     0.0000 
   C  41    3.0000     1.0001     1.7321     2.0000     0.0000 
   C  42    1.0000     4.5826     5.2915     1.7321     3.6055     0.0000 
   C  43    2.6457     6.5575     7.0000     3.6056     5.5677     2.6457 
   C  44    6.5575     2.6457     2.6457     5.5677     3.6056     7.0000 
   C  45    4.5826     7.8103     7.9373     5.2915     6.9282     5.0000 
   C  46    7.8103     4.5826     5.0000     6.9282     5.2915     7.9373 
   H  47    3.0506     2.3035     3.2914     2.3034     1.8182     3.1270 
   H  48    2.3035     3.0506     3.1270     1.8182     2.3034     3.2914 
   H  49    4.9302     4.9969     5.9932     4.6339     4.6693     4.3997 
   H  50    5.5866     5.1332     6.1073     5.1957     4.9562     5.1245 
   H  51    4.9969     4.9302     4.3997     4.6693     4.6339     5.9932 
   H  52    5.1332     5.5866     5.1245     4.9562     5.1957     6.1073 
   H  53    4.9780     5.9933     5.6351     4.9563     5.4895     5.9115 
   H  54    4.5430     6.1074     5.8750     4.6695     5.4895     5.4243 
   H  55    5.9932     4.9780     5.9114     5.4894     4.9562     5.6350 
   H  56    6.1073     4.5429     5.4243     5.4894     4.6694     5.8749 
   H  57    2.9560     4.1713     5.1331     2.8113     3.4977     2.4059 
   H  58    3.5889     4.0024     4.9969     3.2657     3.4977     3.1512 
   H  59    4.1713     2.9560     2.4059     3.4977     2.8113     5.1331 
   H  60    4.0024     3.5889     3.1512     3.4977     3.2657     4.9969 
   H  61    3.0148     4.1340     5.1006     2.8442     3.4769     2.4825 
   H  62    3.4849     5.0105     5.9770     3.5192     4.3433     2.7431 
   H  63    4.2047     5.0676     6.0625     4.0841     4.5475     3.5505 
   H  64    4.1340     3.0148     2.4825     3.4769     2.8442     5.1006 
   H  65    5.0105     3.4849     2.7431     4.3433     3.5192     5.9770 
   H  66    5.0676     4.2047     3.5505     4.5475     4.0841     6.0625 
   H  67    6.6486     4.2101     4.9340     5.8808     4.6200     6.6018 
   H  68    4.2101     6.6486     6.6018     4.6200     5.8808     4.9340 
   H  69    4.8708     2.2900     1.4158     4.0130     2.6200     5.7415 
   H  70    2.2901     2.0699     2.9436     1.4158     1.2347     2.6200 
   H  71    2.0699     2.2901     2.6200     1.2347     1.4158     2.9436 
   H  72    2.2900     4.8708     5.7415     2.6200     4.0130     1.4158 
   H  73    1.4158     2.7431     3.2070     0.6200     1.7732     2.2901 
   H  74    5.1928     1.4157     0.6200     4.2100     2.2901     5.8809 
   H  75    1.4157     5.1928     5.8809     2.2901     4.2100     0.6200 
   H  76    2.7431     1.4158     2.2901     1.7732     0.6200     3.2070 
   H  77    2.9083     6.6677     7.0274     3.8024     5.6972     3.0874 
   H  78    3.2380     7.1726     7.6201     4.2101     6.1810     3.1408 
   H  79    2.5121     6.5047     7.0274     3.5087     5.5055     2.2884 
   H  80    6.6677     2.9083     3.0874     5.6972     3.8024     7.0274 
   H  81    7.1725     3.2379     3.1407     6.1809     4.2100     7.6200 
   H  82    6.5047     2.5121     2.2884     5.5055     3.5087     7.0274 
   H  83    4.5067     7.4844     7.5460     5.1222     6.6399     5.0383 
   H  84    5.1927     8.3334     8.4158     5.8809     7.4716     5.6200 
   H  85    4.7390     8.1703     8.3563     5.5256     7.2581     5.0383 
   H  86    7.4844     4.5067     5.0383     6.6399     5.1222     7.5460 
   H  87    8.3334     5.1927     5.6200     7.4716     5.8809     8.4158 
   H  88    8.1703     4.7390     5.0383     7.2581     5.5256     8.3563 

              C  43      C  44      C  45      C  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    9.1651     0.0000 
   C  45    2.6457    10.4403     0.0000 
   C  46   10.4403     2.6457    12.1655     0.0000 
   H  47    5.6422     4.0961     7.5774     4.8161     0.0000 
   H  48    4.0961     5.6422     4.8161     7.5774     3.6364     0.0000 
   H  49    6.9829     5.8749     9.3958     5.1957     2.8541     6.3040 
   H  50    7.7334     5.6350    10.1038     4.6339     3.1944     6.7799 
   H  51    5.8749     6.9829     5.1957     9.3958     6.3040     2.8541 
   H  52    5.6350     7.7334     4.6339    10.1038     6.7799     3.1944 
   H  53    5.1245     8.2728     3.8981    10.5596     6.9514     3.3150 
   H  54    4.3998     8.5194     3.1102    10.6895     6.7999     3.2112 
   H  55    8.2727     5.1245    10.5594     3.8982     3.3149     6.9513 
   H  56    8.5193     4.3997    10.6894     3.1102     3.2111     6.7998 
   H  57    5.0192     5.9114     7.3967     6.1177     1.9059     4.5952 
   H  58    5.7858     5.4243     8.1090     5.3984     1.7116     4.9579 
   H  59    5.9114     5.0192     6.1177     7.3967     4.5952     1.9059 
   H  60    5.4243     5.7858     5.3984     8.1090     4.9579     1.7116 
   H  61    5.1005     5.8449     7.4695     6.0320     1.8578     4.6194 
   H  62    5.2004     6.6486     7.7087     6.6200     2.7275     5.3311 
   H  63    6.0624     6.3723     8.5425     6.0320     2.7762     5.8536 
   H  64    5.8449     5.1005     6.0320     7.4695     4.6194     1.8578 
   H  65    6.6486     5.2004     6.6200     7.7087     5.3311     2.7275 
   H  66    6.3723     6.0624     6.0320     8.5425     5.8536     2.7762 
   H  67    9.2024     3.3533    11.1707     1.7733     3.6016     6.8970 
   H  68    3.3533     9.2024     1.7733    11.1707     6.8970     3.6016 
   H  69    6.9530     3.8242     7.4071     6.3328     4.4060     2.8579 
   H  70    4.9340     4.3800     6.7056     5.5285     0.9604     2.6866 
   H  71    4.3800     4.9340     5.5285     6.7056     2.6866     0.9604 
   H  72    3.8242     6.9530     6.3328     7.4071     2.8579     4.4060 
   H  73    3.8242     5.3763     5.2100     6.9559     2.5763     1.2260 
   H  74    7.6200     2.2146     8.5255     4.7206     3.7010     3.7259 
   H  75    2.2146     7.6200     4.7206     8.5255     3.7259     3.7010 
   H  76    5.3763     3.8242     6.9559     5.2100     1.2260     2.5763 
   H  77    0.6200     9.3022     2.0403    10.7123     5.9548     4.0085 
   H  78    0.6201     9.7747     2.6009    11.0075     6.1983     4.7035 
   H  79    0.6200     9.0685     3.2566    10.1988     5.3830     4.2727 
   H  80    9.3022     0.6200    10.7123     2.0403     4.0085     5.9548 
   H  81    9.7747     0.6200    11.0075     2.6008     4.7034     6.1982 
   H  82    9.0685     0.6200    10.1988     3.2566     4.2727     5.3830 
   H  83    2.9083    10.0929     0.6200    11.9139     7.4248     4.4509 
   H  84    3.2380    10.9510     0.6200    12.7289     8.1737     5.3115 
   H  85    2.5121    10.8121     0.6200    12.4430     7.7767     5.2295 
   H  86   10.0929     2.9083    11.9139     0.6200     4.4509     7.4248 
   H  87   10.9510     3.2380    12.7289     0.6200     5.3115     8.1737 
   H  88   10.8121     2.5121    12.4430     0.6200     5.2295     7.7767 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    9.0858     9.4974     0.0000 
   H  52    9.4974     9.9559     0.7971     0.0000 
   H  53    9.5729    10.0818     1.5279     0.7848     0.0000 
   H  54    9.3019     9.8572     2.1652     1.5278     0.7970     0.0000 
   H  55    1.5278     0.7846     9.5728    10.0817    10.2663    10.0995 
   H  56    2.1652     1.5278     9.3018     9.8571    10.0995     9.9937 
   H  57    2.0000     2.7197     7.4440     7.7653     7.7570     7.4200 
   H  58    1.3690     2.0000     7.7653     8.1522     8.2105     7.9330 
   H  59    7.4440     7.7653     2.0000     2.7197     3.2658     3.6082 
   H  60    7.7653     8.1522     1.3690     2.0000     2.4871     2.8114 
   H  61    1.9300     2.6420     7.4652     7.7947     7.7948     7.4653 
   H  62    1.8777     2.6726     8.1853     8.4655     8.4079     8.0197 
   H  63    1.0254     1.8217     8.6939     9.0333     9.0333     8.6940 
   H  64    7.4652     7.7947     1.9300     2.6420     3.1811     3.5194 
   H  65    8.1853     8.4655     1.8777     2.6726     3.3548     3.8564 
   H  66    8.6939     9.0333     1.0254     1.8217     2.5412     3.1165 
   H  67    3.4355     2.8610     9.1325     9.7623    10.1029    10.1029 
   H  68    9.1325     9.7623     3.4355     2.8610     2.1354     1.3414 
   H  69    7.2191     7.4079     3.1825     3.9561     4.5657     4.9460 
   H  70    3.6817     4.1037     5.4083     5.8521     6.0005     5.8396 
   H  71    5.4083     5.8521     3.6817     4.1037     4.2687     4.1673 
   H  72    3.1825     3.9561     7.2191     7.4079     7.2679     6.8150 
   H  73    5.1153     5.6292     4.0790     4.4045     4.4595     4.2405 
   H  74    6.2853     6.3269     4.7686     5.5225     6.0799     6.3704 
   H  75    4.7686     5.5225     6.2853     6.3269     6.0583     5.5068 
   H  76    4.0790     4.4045     5.1153     5.6292     5.8601     5.7867 
   H  77    7.4734     8.2092     5.5082     5.2043     4.6467     3.8967 
   H  78    7.3908     8.1562     6.3704     6.0799     5.5226     4.7687 
   H  79    6.5146     7.2795     6.2815     6.0984     5.6300     4.9296 
   H  80    5.5082     5.2043     7.4734     8.2092     8.7191     8.9258 
   H  81    6.3703     6.0798     7.3908     8.1562     8.7252     9.0070 
   H  82    6.2815     6.0984     6.5146     7.2795     7.8501     8.1400 
   H  83    9.3994    10.0827     4.6101     4.0281     3.2848     2.5013 
   H  84   10.0156    10.7226     5.4197     4.7953     4.0287     3.2724 
   H  85    9.4330    10.1628     5.7884     5.2431     4.5132     3.7228 
   H  86    4.6101     4.0281     9.3994    10.0827    10.4993    10.5834 
   H  87    5.4197     4.7953    10.0156    10.7226    11.1749    11.2977 
   H  88    5.7884     5.2431     9.4330    10.1628    10.6556    10.8301 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7971     0.0000 
   H  57    3.2657     3.6081     0.0000 
   H  58    2.4869     2.8113     0.7971     0.0000 
   H  59    7.7570     7.4199     6.0228     6.1968     0.0000 
   H  60    8.2105     7.9329     6.1968     6.4651     0.7971     0.0000 
   H  61    3.1810     3.5193     0.0893     0.7086     6.0256     6.2109 
   H  62    3.3547     3.8563     0.8465     1.2539     6.8315     6.9696 
   H  63    2.5411     3.1165     1.2767     1.0657     7.2019     7.4245 
   H  64    7.7947     7.4652     6.0256     6.2109     0.0893     0.7086 
   H  65    8.4079     8.0196     6.8315     6.9696     0.8465     1.2539 
   H  66    9.0333     8.6939     7.2019     7.4245     1.2767     1.0657 
   H  67    2.1355     1.3414     4.5512     3.7862     7.1661     7.7777 
   H  68   10.1028    10.1028     7.1661     7.7777     4.5512     3.7862 
   H  69    7.2678     6.8149     6.1079     6.1079     1.3414     2.1355 
   H  70    4.2687     4.1672     2.2859     2.3980     3.8001     4.0838 
   H  71    6.0004     5.8395     3.8001     4.0838     2.2859     2.3980 
   H  72    4.5656     4.9459     1.3414     2.1355     6.1079     6.1079 
   H  73    5.8601     5.7866     3.3700     3.7574     2.8826     2.8826 
   H  74    6.0583     5.5068     5.5835     5.3795     2.8161     3.5955 
   H  75    6.0798     6.3703     2.8161     3.5955     5.5835     5.3795 
   H  76    4.4594     4.2404     2.8826     2.8826     3.3700     3.7574 
   H  77    8.7190     8.9257     5.4895     6.2380     5.7375     5.1867 
   H  78    8.7251     9.0070     5.4603     6.2413     6.5002     5.9895 
   H  79    7.8499     8.1399     4.5846     5.3673     6.1433     5.7194 
   H  80    4.6468     3.8966     5.7375     5.1867     5.4895     6.2380 
   H  81    5.5225     4.7686     6.5001     5.9894     5.4602     6.2413 
   H  82    5.6301     4.9295     6.1433     5.7194     4.5846     5.3673 
   H  83   10.4992    10.5833     7.4013     8.0827     5.6288     4.8882 
   H  84   11.1747    11.2976     8.0164     8.7271     6.5026     5.7572 
   H  85   10.6555    10.8300     7.4440     8.1824     6.6285     5.9295 
   H  86    3.2849     2.5013     5.6288     4.8882     7.4013     8.0827 
   H  87    4.0289     3.2725     6.5026     5.7572     8.0164     8.7271 
   H  88    4.5134     3.7228     6.6285     5.9295     7.4440     8.1824 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.8768     0.0000 
   H  63    1.2399     0.8768     0.0000 
   H  64    6.0296     6.8307     7.2111     0.0000 
   H  65    6.8307     7.6484     7.9900     0.8768     0.0000 
   H  66    7.2111     7.9900     8.4095     1.2399     0.8768     0.0000 
   H  67    4.4626     4.9591     4.3108     7.2244     7.6540     8.4086 
   H  68    7.2244     7.6540     8.4086     4.4626     4.9591     4.3108 
   H  69    6.0910     6.9507     7.1636     1.4307     1.3800     2.2384 
   H  70    2.2732     3.1269     3.4074     3.8131     4.5826     5.0277 
   H  71    3.8131     4.5826     5.0277     2.2732     3.1269     3.4074 
   H  72    1.4307     1.3800     2.2384     6.0910     6.9507     7.1636 
   H  73    3.3953     4.1077     4.6314     2.8600     3.7289     3.9292 
   H  74    5.5443     6.4201     6.4404     2.8995     3.0000     3.8536 
   H  75    2.8995     3.0000     3.8536     5.5443     6.4201     6.4404 
   H  76    2.8600     3.7289     3.9292     3.3953     4.1077     4.6314 
   H  77    5.5678     5.7269     6.5784     5.6652     6.4317     6.0828 
   H  78    5.5444     5.5678     6.4403     6.4318     7.2235     6.9146 
   H  79    4.6690     4.6968     5.5678     6.0828     6.9145     6.7068 
   H  80    5.6652     6.4317     6.0828     5.5678     5.7269     6.5784 
   H  81    6.4317     7.2234     6.9145     5.5443     5.5678     6.4403 
   H  82    6.0828     6.9145     6.7068     4.6690     4.6968     5.5678 
   H  83    7.4695     7.7765     8.5874     5.5417     6.0910     5.4719 
   H  84    8.0890     8.3273     9.1621     6.4152     6.9508     6.3106 
   H  85    7.5208     7.6904     8.5425     6.5443     7.1637     6.6028 
   H  86    5.5417     6.0910     5.4719     7.4695     7.7765     8.5874 
   H  87    6.4152     6.9508     6.3106     8.0890     8.3273     9.1621 
   H  88    6.5443     7.1637     6.6028     7.5208     7.6904     8.5425 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68   10.3854     0.0000 
   H  69    6.3493     5.8808     0.0000 
   H  70    4.4726     5.9543     3.8242     0.0000 
   H  71    5.9543     4.4726     2.8059     1.7486     0.0000 
   H  72    5.8808     6.3493     6.4759     2.8059     3.8242     0.0000 
   H  73    6.0492     4.3433     3.4641     1.6200     0.6582     3.2400 
   H  74    4.8708     7.1535     1.6200     3.4641     3.2400     6.2700 
   H  75    7.1535     4.8708     6.2700     3.2400     3.4641     1.6200 
   H  76    4.3433     6.0492     3.2400     0.6582     1.6200     3.4641 
   H  77    9.5448     2.7824     6.8548     5.1842     4.4236     4.3469 
   H  78    9.7341     3.6201     7.5613     5.5189     5.0001     4.2101 
   H  79    8.8901     3.9391     7.1041     4.7520     4.4237     3.3349 
   H  80    2.7824     9.5448     4.3469     4.4236     5.1842     6.8548 
   H  81    3.6200     9.7341     4.2100     5.0000     5.5188     7.5612 
   H  82    3.9391     8.8901     3.3349     4.4237     4.7520     7.1041 
   H  83   10.9942     1.1752     6.9383     6.5219     5.2268     6.4152 
   H  84   11.7617     2.0000     7.8144     7.2920     6.0634     6.9508 
   H  85   11.3782     2.3826     7.8967     6.9399     5.8804     6.3105 
   H  86    1.1752    10.9942     6.4152     5.2268     6.5219     6.9383 
   H  87    2.0000    11.7617     6.9508     6.0634     7.2920     7.8144 
   H  88    2.3826    11.3782     6.3105     5.8804     6.9399     7.8967 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    3.8242     0.0000 
   H  75    2.8059     6.4759     0.0000 
   H  76    1.7486     2.8059     3.8242     0.0000 
   H  77    3.9264     7.6451     2.7270     5.5703     0.0000 
   H  78    4.4422     8.2400     2.6458     5.9770     0.8769     0.0000 
   H  79    3.8211     7.6452     1.7723     5.2488     1.2399     0.8768 
   H  80    5.5703     2.7270     7.6451     3.9264     9.4780     9.9034 
   H  81    5.9770     2.6457     8.2400     4.4422     9.9033    10.3855 
   H  82    5.2488     1.7723     7.6452     3.8211     9.1651     9.6841 
   H  83    4.9714     8.1216     4.8306     6.7186     2.2884     2.9814 
   H  84    5.7745     8.9941     5.3371     7.5229     2.6423     3.1408 
   H  85    5.5084     8.9542     4.6907     7.2387     1.9641     2.3258 
   H  86    6.7186     4.8306     8.1216     4.9714    10.3925    10.6474 
   H  87    7.5229     5.3371     8.9941     5.7745    11.2403    11.5097 
   H  88    7.2387     4.6907     8.9542     5.5084    11.0576    11.3900 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    9.1651     0.0000 
   H  81    9.6841     0.8768     0.0000 
   H  82    9.0135     1.2399     0.8768     0.0000 
   H  83    3.5282    10.3925    10.6473     9.8234     0.0000 
   H  84    3.8413    11.2403    11.5097    10.6899     0.8768     0.0000 
   H  85    3.0874    11.0576    11.3900    10.5973     1.2400     0.8768 
   H  86    9.8234     2.2884     2.9813     3.5282    11.6898    12.4886 
   H  87   10.6899     2.6423     3.1407     3.8413    12.4886    13.2973 
   H  88   10.5973     1.9641     2.3257     3.0874    12.1655    12.9943 

              H  85      H  86      H  87      H  88
              --------------------------------------------
   H  85    0.0000 
   H  86   12.1655     0.0000 
   H  87   12.9943     0.8768     0.0000 
   H  88   12.7446     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4518891194
   O   2   -0.4518891194
   O   3   -0.4884798222
   O   4   -0.4884798222
   O   5   -0.4913141051
   O   6   -0.4913141051
   N   7   -0.2976917023
   N   8   -0.2976917023
   C   9    0.0431505722
   C  10    0.0431505722
   C  11    0.0193463194
   C  12    0.0193463194
   C  13    0.0031812140
   C  14    0.0031812140
   C  15   -0.0342865601
   C  16   -0.0342865601
   C  17   -0.0143129586
   C  18   -0.0143129586
   C  19   -0.0077626589
   C  20   -0.0077626589
   C  21    0.1784093744
   C  22    0.1784093744
   C  23   -0.0453367049
   C  24   -0.0453367049
   C  25   -0.0121587231
   C  26   -0.0121587231
   C  27   -0.0125321980
   C  28   -0.0125321980
   C  29    0.2044792559
   C  30    0.2044792559
   C  31    0.1654696832
   C  32    0.1654696832
   C  33   -0.0550400498
   C  34   -0.0550400498
   C  35   -0.0550400498
   C  36   -0.0550400498
   C  37    0.1286453254
   C  38    0.1286453254
   C  39   -0.0190710516
   C  40   -0.0190710516
   C  41   -0.0190710516
   C  42   -0.0190710516
   C  43    0.0791091184
   C  44    0.0791091184
   C  45    0.0789647405
   C  46    0.0789647405
   H  47    0.0516494073
   H  48    0.0516494073
   H  49    0.0429758574
   H  50    0.0429758574
   H  51    0.0429758574
   H  52    0.0429758574
   H  53    0.0325679841
   H  54    0.0325679841
   H  55    0.0325679841
   H  56    0.0325679841
   H  57    0.0331625816
   H  58    0.0331625816
   H  59    0.0331625816
   H  60    0.0331625816
   H  61    0.0390805771
   H  62    0.0390805771
   H  63    0.0390805771
   H  64    0.0390805771
   H  65    0.0390805771
   H  66    0.0390805771
   H  67    0.0658077732
   H  68    0.0658077732
   H  69    0.0621425350
   H  70    0.0621425350
   H  71    0.0621425350
   H  72    0.0621425350
   H  73    0.0654278871
   H  74    0.0654278871
   H  75    0.0654278871
   H  76    0.0654278871
   H  77    0.0659973914
   H  78    0.0659973914
   H  79    0.0659973914
   H  80    0.0659973914
   H  81    0.0659973914
   H  82    0.0659973914
   H  83    0.0659954585
   H  84    0.0659954585
   H  85    0.0659954585
   H  86    0.0659954585
   H  87    0.0659954585
   H  88    0.0659954585


BOND ANGLES
  21    1   38  Car   O3  Car    119.998
  22    2   37  Car   O3  Car    119.998
  29    3   44  Car   O3   C3    119.999
  30    4   43  Car   O3   C3    119.999
  31    5   46  Car   O3   C3    120.001
  32    6   45  Car   O3   C3    120.001
   9    7   14   C3   N3   C3    119.998
   9    7   26   C3   N3   C3    120.001
  14    7   26   C3   N3   C3    120.001
  10    8   13   C3   N3   C3    120.001
  10    8   25   C3   N3   C3    120.001
  13    8   25   C3   N3   C3    119.998
   7    9   12   N3   C3  Car    120.001
   7    9   20   N3   C3   C3     59.996
   7    9   47   N3   C3   HC    149.999
  12    9   20  Car   C3   C3    179.974
  12    9   47  Car   C3   HC     90.000
  20    9   47   C3   C3   HC     90.003
   8   10   11   N3   C3  Car    119.999
   8   10   19   N3   C3   C3     60.001
   8   10   48   N3   C3   HC    150.001
  11   10   19  Car   C3   C3    179.974
  11   10   48  Car   C3   HC     90.000
  19   10   48   C3   C3   HC     90.000
  10   11   16   C3  Car  Car    120.001
  10   11   22   C3  Car  Car    119.999
  16   11   22  Car  Car  Car    120.001
   9   12   15   C3  Car  Car    120.001
   9   12   21   C3  Car  Car    119.999
  15   12   21  Car  Car  Car    120.001
   8   13   17   N3   C3   C3    120.001
   8   13   51   N3   C3   HC     79.997
   8   13   52   N3   C3   HC    159.996
  17   13   51   C3   C3   HC    160.002
  17   13   52   C3   C3   HC     80.004
  51   13   52   HC   C3   HC     79.999
   7   14   18   N3   C3   C3    119.998
   7   14   49   N3   C3   HC     79.995
   7   14   50   N3   C3   HC    160.004
  18   14   49   C3   C3   HC    160.007
  18   14   50   C3   C3   HC     79.998
  49   14   50   HC   C3   HC     80.009
  12   15   18  Car  Car   C3    120.001
  12   15   27  Car  Car  Car    120.001
  18   15   27   C3  Car  Car    119.999
  11   16   17  Car  Car   C3    120.001
  11   16   28  Car  Car  Car    120.001
  17   16   28   C3  Car  Car    119.999
  13   17   16   C3   C3  Car    119.999
  13   17   53   C3   C3   HC     80.006
  13   17   54   C3   C3   HC    159.996
  16   17   53  Car   C3   HC    159.996
  16   17   54  Car   C3   HC     80.006
  53   17   54   HC   C3   HC     79.990
  14   18   15   C3   C3  Car    120.001
  14   18   55   C3   C3   HC     79.990
  14   18   56   C3   C3   HC    159.999
  15   18   55  Car   C3   HC    160.009
  15   18   56  Car   C3   HC     80.000
  55   18   56   HC   C3   HC     80.009
  10   19   24   C3   C3  Car    120.001
  10   19   59   C3   C3   HC    160.002
  10   19   60   C3   C3   HC     80.004
  24   19   59  Car   C3   HC     79.997
  24   19   60  Car   C3   HC    159.996
  59   19   60   HC   C3   HC     79.999
   9   20   23   C3   C3  Car    119.998
   9   20   57   C3   C3   HC    160.007
   9   20   58   C3   C3   HC     79.998
  23   20   57  Car   C3   HC     79.995
  23   20   58  Car   C3   HC    160.004
  57   20   58   HC   C3   HC     80.009
   1   21   12   O3  Car  Car    179.974
   1   21   29   O3  Car  Car     59.996
  12   21   29  Car  Car  Car    120.001
   2   22   11   O3  Car  Car    179.974
   2   22   30   O3  Car  Car     59.996
  11   22   30  Car  Car  Car    120.001
  20   23   33   C3  Car  Car    119.998
  20   23   35   C3  Car  Car    120.001
  33   23   35  Car  Car  Car    120.001
  19   24   34   C3  Car  Car    119.998
  19   24   36   C3  Car  Car    120.001
  34   24   36  Car  Car  Car    120.001
   8   25   64   N3   C3   HC     89.996
   8   25   65   N3   C3   HC    179.974
   8   25   66   N3   C3   HC     90.004
  64   25   65   HC   C3   HC     90.000
  64   25   66   HC   C3   HC    179.974
  65   25   66   HC   C3   HC     90.000
   7   26   61   N3   C3   HC     89.999
   7   26   62   N3   C3   HC    179.974
   7   26   63   N3   C3   HC     90.001
  61   26   62   HC   C3   HC     90.000
  61   26   63   HC   C3   HC    179.974
  62   26   63   HC   C3   HC     90.000
  15   27   31  Car  Car  Car    120.001
  15   27   67  Car  Car   HC    120.001
  31   27   67  Car  Car   HC    119.998
  16   28   32  Car  Car  Car    120.001
  16   28   68  Car  Car   HC    120.001
  32   28   68  Car  Car   HC    119.998
   3   29   21   O3  Car  Car    120.001
   3   29   31   O3  Car  Car    120.001
  21   29   31  Car  Car  Car    119.998
   4   30   22   O3  Car  Car    120.001
   4   30   32   O3  Car  Car    120.001
  22   30   32  Car  Car  Car    119.998
   5   31   27   O3  Car  Car    120.001
   5   31   29   O3  Car  Car    120.001
  27   31   29  Car  Car  Car    119.998
   6   32   28   O3  Car  Car    120.001
   6   32   30   O3  Car  Car    120.001
  28   32   30  Car  Car  Car    119.998
  23   33   40  Car  Car  Car    119.998
  23   33   70  Car  Car   HC    120.000
  40   33   70  Car  Car   HC    120.002
  24   34   39  Car  Car  Car    119.998
  24   34   69  Car  Car   HC    120.000
  39   34   69  Car  Car   HC    120.002
  23   35   42  Car  Car  Car    120.001
  23   35   72  Car  Car   HC    119.998
  42   35   72  Car  Car   HC    120.002
  24   36   41  Car  Car  Car    120.001
  24   36   71  Car  Car   HC    119.998
  41   36   71  Car  Car   HC    120.002
   2   37   40   O3  Car  Car    119.998
   2   37   42   O3  Car  Car    120.001
  40   37   42  Car  Car  Car    120.001
   1   38   39   O3  Car  Car    120.001
   1   38   41   O3  Car  Car    119.998
  39   38   41  Car  Car  Car    120.001
  34   39   38  Car  Car  Car    120.001
  34   39   74  Car  Car   HC    120.002
  38   39   74  Car  Car   HC    119.998
  33   40   37  Car  Car  Car    119.998
  33   40   73  Car  Car   HC    120.002
  37   40   73  Car  Car   HC    120.000
  36   41   38  Car  Car  Car    119.998
  36   41   76  Car  Car   HC    120.002
  38   41   76  Car  Car   HC    120.000
  35   42   37  Car  Car  Car    120.001
  35   42   75  Car  Car   HC    120.002
  37   42   75  Car  Car   HC    119.998
   4   43   77   O3   C3   HC     89.999
   4   43   78   O3   C3   HC    179.974
   4   43   79   O3   C3   HC     90.001
  77   43   78   HC   C3   HC     90.005
  77   43   79   HC   C3   HC    179.974
  78   43   79   HC   C3   HC     89.995
   3   44   80   O3   C3   HC     89.999
   3   44   81   O3   C3   HC    179.974
   3   44   82   O3   C3   HC     90.001
  80   44   81   HC   C3   HC     90.000
  80   44   82   HC   C3   HC    179.974
  81   44   82   HC   C3   HC     90.000
   6   45   83   O3   C3   HC     90.000
   6   45   84   O3   C3   HC    179.974
   6   45   85   O3   C3   HC     90.000
  83   45   84   HC   C3   HC     90.000
  83   45   85   HC   C3   HC    179.974
  84   45   85   HC   C3   HC     90.000
   5   46   86   O3   C3   HC     90.000
   5   46   87   O3   C3   HC    179.974
   5   46   88   O3   C3   HC     90.000
  86   46   87   HC   C3   HC     90.000
  86   46   88   HC   C3   HC    179.974
  87   46   88   HC   C3   HC     90.000


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


CHIRAL ATOMS
  39   38   41   76    179.974
  39   38   41   76    179.974