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calcium; (2S)-2-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]-1-(2-methyl-3-sulfanyl-propanoyl)pyrrolidine-2-carboxylic acid
calcium; (2S)-2-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]-1-(2-methyl-3-sulfanyl-propanoyl)pyrrolidine-2-carboxylic acid ID: AN-35669
CAS:85921-53-5
Supplier:AN PharmaTech Co Ltd

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SMILES:[Ca].SCC(C(=O)N1[C@@](CCC1)(C(=O)[C@H](NC(=O)C1CCCCC1)C)C(=O)O)C.SCC(C(=O)N1[C@@](CCC1)(C(=O)[C@H](NC(=O)C1CCCCC1)C)C(=O)O)C	6336573
FORMULA: C38H60CaN4O10S2
MASS: 837.1118
EXACT MASS: 836.3376771
INTERATOMIC DISTANCES

             Ca   1      S   2      S   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Ca   1    0.0000 
   S   2   12.5458     0.0000 
   S   3   12.8262     8.5175     0.0000 
   O   4    9.6590     5.7958    12.4682     0.0000 
   O   5    7.1479     7.5379     5.7958     8.5174     0.0000 
   O   6    9.8582     3.6930    10.3445     2.2710     7.0149     0.0000 
   O   7    9.1365     8.0847     3.6930    10.3053     2.2710     8.5174 
   O   8    9.5252     5.0314    11.6031     0.8771     7.7952     1.4142 
   O   9    7.8151     7.8164     5.0314     9.2665     0.8772     7.6553 
   O  10   10.3584     3.0000     9.9696     2.8804     7.0264     0.6960 
   O  11    9.8268     7.9813     3.0000    10.5979     2.8804     8.7183 
   O  12   11.9771     7.9753    15.4681     3.1623    11.6763     5.1235 
   O  13    6.8890     5.7485     7.9753     5.3626     3.1623     4.0637 
   N  14   11.7138     3.4641    11.4036     2.8236     8.7576     1.9319 
   N  15    9.9415     6.2492     3.4641     9.1839     2.8236     7.1839 
   N  16   10.4460     6.9646    13.9634     1.5060     9.9709     3.6835 
   N  17    6.5046     6.8652     6.9646     7.0860     1.5059     5.7460 
   C  18   11.2506     4.3964    12.0397     1.9319     8.9464     1.9319 
   C  19    8.9784     6.2287     4.3965     8.5158     1.9319     6.6350 
   C  20   11.9972     5.0579    12.9638     2.3942     9.9443     2.9309 
   C  21    9.0066     5.3104     5.0580     7.5940     2.3942     5.6597 
   C  22   12.8569     4.7031    12.9394     3.3480    10.3536     3.4050 
   C  23    9.9828     4.6806     4.7031     7.7663     3.3479     5.6750 
   C  24   12.6943     3.7045    11.9970     3.5487     9.6684     2.9310 
   C  25   10.5169     5.3492     3.7046     8.7637     3.5487     6.6561 
   C  26   10.5889     5.2325    12.4702     1.0001     8.9335     2.1283 
   C  27    7.9788     6.6594     5.2325     8.2028     1.0001     6.5055 
   C  28   10.9803     6.1200    13.4694     1.4143     9.8311     3.1258 
   C  29    7.5007     6.2113     6.1200     7.2418     1.4142     5.6320 
   C  30   10.5882     8.6966    15.5063     3.0880    11.1816     5.3484 
   C  31    5.1922     7.4776     8.6966     6.2560     3.0879     5.4509 
   C  32   10.3558     4.1846    11.3086     1.6210     7.9801     1.0000 
   C  33    8.7482     7.2273     4.1846     9.3096     1.6210     7.5197 
   C  34   11.3404     2.6458    10.4041     3.2172     7.8915     1.5168 
   C  35   10.3452     7.1310     2.6458    10.1745     3.2172     8.1839 
   C  36   11.2495     9.5763    16.5034     4.0664    12.1602     6.3124 
   C  37    9.6030     8.7525    15.1022     2.9671    10.5335     5.2118 
   C  38    5.0555     7.4931     9.5764     5.5039     4.0664     5.0108 
   C  39    4.5177     8.3805     8.7525     7.1936     2.9670     6.4507 
   C  40   11.0046    10.4286    17.0854     4.7753    12.5155     7.0458 
   C  41    9.3149     9.6777    15.7362     3.8822    10.9418     6.0795 
   C  42    4.1962     8.4081    10.4287     5.8362     4.7753     5.6926 
   C  43    3.5299     9.2078     9.6777     7.4509     3.8822     6.9935 
   C  44   10.0603    10.4753    16.7196     4.6980    11.9400     6.9427 
   C  45    3.3255     9.2204    10.4753     6.8317     4.6980     6.6564 
   C  46   12.0128     1.7320     9.9144     4.2169     7.9849     2.3844 
   C  47   11.3434     7.2664     1.7320    10.8121     4.2169     8.7355 
   C  48   10.9800     7.8473    14.9631     2.5036    10.9207     4.6699 
   C  49    6.1570     6.6606     7.8473     6.1943     2.5035     5.0413 
   C  50   11.9775     6.2832    14.0283     2.3942    10.6642     3.7700 
   C  51    8.1123     5.2213     6.2832     6.5447     2.3941     4.7769 
   C  52   11.7770     1.0000     8.9161     4.8125     7.2344     2.6933 
   C  53   11.8264     8.2219     1.0000    11.7931     4.8125     9.7302 
   C  54   12.9851     2.0000    10.4950     4.7787     8.9253     3.2406 
   C  55   11.9219     6.5537     2.0000    10.5407     4.7787     8.3831 
   H  56   12.3879     5.5925    13.5755     2.7304    10.5430     3.5358 
   H  57   11.5586     5.4630    13.1443     1.9028     9.8604     2.9104 
   H  58    8.9500     4.8325     5.5925     6.9893     2.7303     5.0400 
   H  59    8.3867     5.6580     5.4631     7.4234     1.9028     5.6091 
   H  60   13.4493     4.7095    13.0908     3.9674    10.7522     3.8879 
   H  61   13.1171     5.3161    13.5552     3.4960    10.8804     3.8879 
   H  62   10.5526     4.2528     4.7095     7.8080     3.9673     5.6432 
   H  63    9.8101     4.2278     5.3161     7.1522     3.4959     5.0549 
   H  64   12.7619     3.1118    11.4781     3.9096     9.3824     2.9105 
   H  65   13.3142     3.8565    12.2848     4.1164    10.1818     3.5358 
   H  66   10.9757     5.7199     3.1118     9.3614     3.9096     7.2337 
   H  67   10.9949     4.8913     3.8565     8.6784     4.1164     6.5098 
   H  68   10.3624     6.0995    13.1492     0.8310     9.3310     2.8319 
   H  69    7.1655     6.8266     6.0995     7.7076     0.8310     6.1839 
   H  70   10.2059     8.1651    14.8883     2.4900    10.5769     4.7583 
   H  71    5.6590     6.9311     8.7196     5.6852     3.3157     4.8309 
   H  72   11.6303     9.2171    16.3624     3.8943    12.1909     6.0848 
   H  73   11.8069    10.0100    17.0709     4.6120    12.7736     6.8342 
   H  74    8.9923     8.6287    14.6937     2.8438    10.0109     5.0081 
   H  75    9.6189     8.1338    14.5807     2.3536    10.1321     4.6083 
   H  76    5.6704     6.8760     9.2171     5.1775     3.8942     4.4912 
   H  77    5.2773     7.3541    10.0100     4.9468     4.6120     4.6273 
   H  78    4.3673     8.8374     8.6287     7.8135     2.8438     7.0392 
   H  79    5.0740     8.0507     8.1338     7.3152     2.3536     6.3808 
   H  80   11.6243    10.6574    17.5144     5.1175    13.0401     7.3753 
   H  81   11.1114    11.0397    17.6086     5.3607    12.9462     7.6315 
   H  82    8.9846    10.1527    15.9666     4.3717    11.0293     6.5155 
   H  83    8.7513     9.3720    15.2068     3.6063    10.3488     5.7245 
   H  84    4.6489     8.0932    10.6574     5.2372     5.1175     5.2094 
   H  85    3.8652     8.8761    11.0397     5.9131     5.3606     5.9977 
   H  86    2.9209     9.8143    10.1528     7.8531     4.3717     7.5177 
   H  87    3.5826     9.4614     9.3720     8.0005     3.6063     7.4348 
   H  88   10.3853    11.0743    17.3308     5.3068    12.5123     7.5569 
   H  89    9.5946    10.7560    16.7325     4.9602    11.8140     7.1604 
   H  90    3.1308     9.4879    11.0743     6.6977     5.3068     6.7313 
   H  91    2.7263     9.8236    10.7560     7.3982     4.9602     7.2736 
   H  92   12.2738     2.5045    10.7632     3.8449     8.6625     2.4341 
   H  93   12.1921     7.4853     1.0829    11.3950     5.0667     9.2636 
   H  94    9.8259     6.9910    13.6774     1.2563     9.5108     3.5267 
   H  95    6.1656     7.4681     6.9910     7.6023     1.2563     6.3371 
   H  96   12.0383     5.6835    13.5296     2.3797    10.3484     3.3708 
   H  97   12.5959     6.4605    14.3987     3.0084    11.1944     4.2393 
   H  98   11.9485     6.8867    14.5364     2.5633    11.0059     4.2229 
   H  99    8.5928     5.1624     5.6835     7.0235     2.3796     5.1511 
   H 100    8.5284     4.6097     6.4606     6.1546     3.0084     4.2784 
   H 101    7.6518     5.3520     6.8867     6.0914     2.5632     4.4579 
   H 102   11.2015     1.5967     9.0071     4.2960     6.9075     2.1144 
   H 103   11.4673     1.0812     8.3234     5.0725     6.6725     2.8514 
   H 104   11.2498     8.3106     1.5967    11.5884     4.2960     9.5818 
   H 105   11.9604     8.8405     1.0812    12.3302     5.0726    10.2927 
   H 106   13.1381     1.4955    10.0119     5.2730     8.7457     3.5579 
   H 107   13.5900     2.3715    10.8855     5.1937     9.5145     3.8069 
   H 108   12.8602     2.5558    10.9918     4.3168     9.1435     3.0188 
   H 109   12.4205     7.0235     1.4956    11.1452     5.2730     8.9763 
   H 110   12.3078     6.1521     2.3716    10.4171     5.1937     8.2182 
   H 111   11.4350     6.1107     2.5558     9.9379     4.3168     7.7939 
   H 112    9.2390     4.0970    10.2136     2.2586     6.5814     0.6199 
   H 113    8.8028     8.6226     4.0970    10.5822     2.2587     8.8753 
   H 114   12.4717     0.6200     7.9068     6.2088     7.1668     4.0293 
   H 115   13.1558     9.1294     0.6200    13.0702     6.2088    10.9554 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    9.5127     0.0000 
   O   9    1.4141     8.5175     0.0000 
   O  10    8.3698     2.0592     7.6070     0.0000 
   O  11    0.6960     9.7831     2.0591     8.5174     0.0000 
   O  12   13.4566     3.9479    12.4287     5.5431    13.7307     0.0000 
   O  13    5.1235     4.6683     3.9480     4.2440     5.5431     8.5174 
   N  14   10.0473     2.3941     9.3277     1.7320    10.1585     4.5123 
   N  15    1.9319     8.3398     2.3942     6.9209     1.7320    12.2687 
   N  16   11.7989     2.3604    10.7366     4.2174    12.1000     1.7320 
   N  17    3.6834     6.4004     2.3604     5.8530     4.2173    10.2339 
   C  18   10.4179     1.7320     9.5843     2.0885    10.5896     3.6056 
   C  19    1.9319     7.6965     1.7321     6.4557     2.0885    11.6437 
   C  20   11.4124     2.5135    10.5843     3.0608    11.5757     2.9671 
   C  21    2.9309     6.7605     2.5136     5.4619     3.0608    10.7018 
   C  22   11.6652     3.3318    10.9380     3.3318    11.7712     3.6839 
   C  23    3.4049     6.9034     3.3318     5.3605     3.3317    10.7920 
   C  24   10.8614     3.2769    10.2066     2.6767    10.9326     4.5513 
   C  25    2.9310     7.8992     3.2770     6.3167     2.6767    11.7776 
   C  26   10.5750     1.1940     9.6324     2.5581    10.8084     3.0000 
   C  27    2.1283     7.4271     1.1941     6.4310     2.5581    11.3611 
   C  28   11.5289     2.0362    10.5522     3.5503    11.7783     2.0000 
   C  29    3.1257     6.4838     2.0362     5.6193     3.5502    10.4035 
   C  30   13.1375     3.9645    11.9901     5.9185    13.4905     1.7320 
   C  31    5.3484     5.7244     3.9645     5.7583     5.9185     9.2947 
   C  32    9.5157     1.0000     8.6375     1.3846     9.7182     4.1709 
   C  33    1.0000     8.5141     1.0000     7.3814     1.3845    12.4590 
   C  34    9.0951     2.5492     8.4247     1.0000     9.1868     5.3873 
   C  35    1.5168     9.3337     2.5492     7.9182     0.9999    13.2658 
   C  36   14.1307     4.9434    12.9740     6.8622    14.4878     2.0000 
   C  37   12.5622     3.7977    11.3633     5.8438    12.9527     2.6457 
   C  38    6.3124     5.0641     4.9435     5.4198     6.8622     8.4585 
   C  39    5.2118     6.6945     3.7977     6.7544     5.8438    10.1850 
   C  40   14.5593     5.6447    13.3511     7.6335    14.9525     3.0000 
   C  41   13.0425     4.6742    11.7920     6.7329    13.4705     3.4641 
   C  42    7.0458     5.5290     5.6448     6.1690     7.6335     8.6050 
   C  43    6.0795     7.0528     4.6742     7.3691     6.7329    10.3070 
   C  44   14.0424     5.5289    12.7912     7.5758    14.4692     3.6055 
   C  45    6.9426     6.5284     5.5289     7.1078     7.5757     9.5599 
   C  46    8.9530     3.5389     8.4292     1.7321     8.9693     6.2436 
   C  47    2.3844     9.9545     3.5389     8.4051     1.7321    13.8525 
   C  48   12.7787     3.3603    11.6977     5.1814    13.0886     1.0000 
   C  49    4.6698     5.5536     3.3603     5.2417     5.1813     9.3215 
   C  50   12.2760     2.9052    11.3572     4.0600    12.4879     1.7320 
   C  51    3.7699     5.7438     2.9052     4.7024     4.0599     9.6897 
   C  52    8.0577     4.0361     7.6170     2.0000     8.0405     7.1166 
   C  53    2.6933    10.9388     4.0361     9.4045     2.0000    14.8443 
   C  54    9.7888     4.2169     9.3359     2.6458     9.7620     6.3467 
   C  55    3.2406     9.6696     4.2169     7.9873     2.6457    13.5033 
   H  56   12.0290     2.9981    11.1911     3.6808    12.1951     2.5700 
   H  57   11.4268     2.1988    10.5353     3.1769    11.6263     2.5124 
   H  58    3.5357     6.1509     2.9981     4.8447     3.6807    10.0891 
   H  59    2.9104     6.6160     2.1989     5.4870     3.1769    10.5635 
   H  60   11.9783     3.9266    11.3066     3.7317    12.0527     4.1063 
   H  61   12.2382     3.6265    11.4833     3.8802    12.3568     3.2794 
   H  62    3.8878     6.9349     3.9266     5.2610     3.7316    10.7646 
   H  63    3.8878     6.2876     3.6265     4.7450     3.8801    10.1723 
   H  64   10.4742     3.5143     9.8816     2.5190    10.5148     5.1537 
   H  65   11.3014     3.8863    10.6948     3.2403    11.3444     4.8040 
   H  66    2.9104     8.4942     3.5143     6.8720     2.5190    12.3572 
   H  67    3.5357     7.8053     3.8863     6.1153     3.2402    11.6292 
   H  68   11.0857     1.5772    10.0706     3.3472    11.3601     2.3716 
   H  69    2.8319     6.9752     1.5773     6.2006     3.3472    10.8687 
   H  70   12.5223     3.3638    11.3815     5.3438    12.8724     1.8396 
   H  71    5.5231     5.1285     4.1862     5.1414     6.0480     8.7545 
   H  72   14.1058     4.7615    12.9876     6.5950    14.4367     1.4332 
   H  73   14.7341     5.4865    13.5848     7.3613    15.0849     2.1944 
   H  74   12.0709     3.6092    10.8494     5.6681    12.4792     3.1512 
   H  75   12.1182     3.1945    10.9488     5.2331    12.4891     2.4059 
   H  76    6.0848     4.6650     4.7615     4.8644     6.5949     8.2149 
   H  77    6.8341     4.5554     5.4865     5.0909     7.3613     7.8616 
   H  78    5.0081     7.3102     3.6092     7.3225     5.6680    10.8020 
   H  79    4.6083     6.7548     3.1945     6.6247     5.2331    10.3707 
   H  80   15.0581     5.9940    13.8685     7.9350    15.4367     2.9561 
   H  81   15.0200     6.2250    13.7902     8.2284    15.4287     3.5890 
   H  82   13.1712     5.1267    11.8899     7.1832    13.6236     4.0762 
   H  83   12.4642     4.3420    11.2026     6.3954    12.9022     3.7221 
   H  84    7.3752     4.9616     5.9940     5.7210     7.9349     7.9854 
   H  85    7.6315     5.6946     6.2250     6.5162     8.2283     8.5380 
   H  86    6.5155     7.5029     5.1268     7.9174     7.1832    10.6284 
   H  87    5.7244     7.5700     4.3420     7.7737     6.3954    10.8924 
   H  88   14.6287     6.1428    13.3672     8.1863    15.0626     4.0024 
   H  89   13.9546     5.7555    12.6745     7.8142    14.4048     4.1713 
   H  90    7.5569     6.4716     6.1429     7.2278     8.1863     9.3008 
   H  91    7.1603     7.1207     5.7555     7.7277     7.8141    10.0657 
   H  92    9.7301     3.3007     9.1488     1.9294     9.7698     5.5355 
   H  93    3.1835    10.5282     4.3838     8.8868     2.5045    14.3870 
   H  94   11.3934     2.1291    10.2938     4.1238    11.7198     2.2901 
   H  95    3.5267     6.9426     2.1292     6.4614     4.1238    10.7354 
   H  96   11.8863     2.7094    11.0145     3.5838    12.0724     2.3520 
   H  97   12.7566     3.4795    11.8712     4.4601    12.9472     1.8397 
   H  98   12.6841     3.2107    11.7226     4.5708    12.9199     1.1120 
   H  99    3.3707     6.2014     2.7094     5.0038     3.5837    10.1483 
   H 100    4.2393     5.3278     3.4796     4.1531     4.4601     9.2737 
   H 101    4.2228     5.3192     3.2107     4.4671     4.5707     9.2499 
   H 102    7.8882     3.4905     7.3480     1.4331     7.9236     6.7600 
   H 103    7.4442     4.2509     7.0294     2.1942     7.4214     7.5517 
   H 104    2.1144    10.7456     3.4905     9.2961     1.4331    14.6738 
   H 105    2.8514    11.4815     4.2509     9.9823     2.1943    15.3988 
   H 106    9.4782     4.6552     9.1052     2.9082     9.4134     6.9573 
   H 107   10.3217     4.6954     9.9071     3.2380    10.2717     6.4877 
   H 108   10.1280     3.8290     9.6011     2.5121    10.1366     5.7380 
   H 109    3.5579    10.2729     4.6552     8.5672     2.9082    14.0927 
   H 110    3.8069     9.5415     4.6955     7.7817     3.2380    13.3200 
   H 111    3.0187     9.0685     3.8290     7.4138     2.5120    12.9167 
   H 112    8.1910     1.3894     7.2592     1.2021     8.4339     5.3085 
   H 113    0.6200     9.8113     1.3894     8.7666     1.2021    13.7423 
   H 114    7.5857     5.4107     7.3919     3.3532     7.4518     8.5124 
   H 115    4.0293    12.2068     5.4106    10.5855     3.3532    16.0788 

              O  13      N  14      N  15      N  16      N  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   N  14    5.9409     0.0000 
   N  15    4.5123     8.5174     0.0000 
   N  16    6.8089     3.6456    10.6895     0.0000 
   N  17    1.7321     7.5769     3.6455     8.5175     0.0000 
   C  18    5.9597     0.9999     9.0073     2.6458     7.6619     0.0000 
   C  19    3.6056     8.1217     0.9999    10.0195     2.6457     8.5174 
   C  20    6.9406     1.6180     9.9799     2.5036     8.6500     1.0000 
   C  21    2.9671     7.1225     1.6180     9.0999     2.5036     7.5297 
   C  22    7.4679     1.6181    10.1208     3.4793     9.1373     1.6181 
   C  23    3.6839     6.9210     1.6180     9.2637     3.4793     7.4488 
   C  24    6.9144     1.0000     9.2579     4.0554     8.5281     1.6180 
   C  25    4.5513     7.8348     1.0000    10.2595     4.0553     8.4016 
   C  26    5.8325     1.9753     9.3023     1.7321     7.5633     1.0000 
   C  27    3.0000     8.1464     1.9753     9.6897     1.7320     8.4289 
   C  28    6.6979     2.7181    10.2890     1.0000     8.4290     1.7321 
   C  29    2.0000     7.3490     2.7181     8.7206     1.0000     7.5633 
   C  30    8.0439     5.3552    12.1654     1.7320     9.6897     4.3589 
   C  31    1.7321     7.3794     5.3552     7.5634     1.7320     7.2361 
   C  32    4.9660     1.4142     8.1779     2.8464     6.6748     1.0000 
   C  33    4.1710     9.0673     1.4143    10.8049     2.8464     9.4234 
   C  34    5.2114     0.9999     7.5332     4.3195     6.7809     1.7819 
   C  35    5.3873     9.5050     1.0000    11.6804     4.3195    10.0053 
   C  36    9.0303     6.1778    13.1653     2.6457    10.6646     5.1962 
   C  37    7.4405     5.5762    11.7077     2.0000     9.0304     4.5826 
   C  38    2.0000     6.9353     6.1778     6.7351     2.6458     6.6722 
   C  39    2.6458     8.3794     5.5762     8.4586     2.0000     8.2282 
   C  40    9.4364     7.0758    13.7013     3.4641    11.0106     6.0828 
   C  41    7.9285     6.5572    12.3074     3.0000     9.4365     5.5678 
   C  42    3.0000     7.5829     7.0758     6.9182     3.4641     7.2123 
   C  43    3.4641     8.9228     6.5571     8.6051     3.0000     8.6720 
   C  44    8.9277     7.2445    13.2966     3.6055    10.4351     6.2450 
   C  45    3.6056     8.5592     7.2445     7.8870     3.6055     8.2074 
   C  46    5.5830     1.7320     7.2664     5.2819     7.0194     2.6766 
   C  47    6.2437     9.9143     1.7321    12.3135     5.2819    10.4901 
   C  48    7.7591     4.4471    11.6873     1.0000     9.4547     3.4641 
   C  49    1.0001     6.9321     4.4470     7.5964     1.0000     6.9182 
   C  50    7.5633     2.8236    10.9449     1.7320     9.2947     2.0000 
   C  51    1.7321     6.4226     2.8235     8.0440     1.7320     6.6979 
   C  52    5.1023     2.6457     6.3247     6.0221     6.3906     3.5128 
   C  53    7.1166    10.9130     2.6458    13.2962     6.0221    11.4899 
   C  54    6.5815     2.0000     8.0405     5.6365     7.9995     2.9963 
   C  55    6.3467     9.4045     2.0000    12.0268     5.6365    10.0502 
   H  56    7.5176     2.1990    10.6000     2.4839     9.2340     1.6117 
   H  57    6.7919     2.0014    10.0716     1.8846     8.5180     1.1202 
   H  58    2.5700     6.5120     2.1989     8.4953     2.4839     6.9103 
   H  59    2.5124     7.1880     2.0014     8.9242     1.8846     7.5167 
   H  60    7.9336     2.0015    10.3778     4.0584     9.5780     2.1989 
   H  61    7.9453     2.1990    10.7155     3.3543     9.6339     2.0015 
   H  62    4.1063     6.7384     2.0014     9.2898     4.0584     7.3362 
   H  63    3.2794     6.3201     2.1989     8.6480     3.3543     6.8336 
   H  64    6.7464     1.1202     8.8217     4.5668     8.3064     2.0013 
   H  65    7.4842     1.6116     9.6512     4.4998     9.0758     2.1989 
   H  66    5.1537     8.3535     1.1201    10.8541     4.5668     8.9508 
   H  67    4.8041     7.5593     1.6115    10.1598     4.4998     8.1832 
   H  68    6.1816     2.8338     9.9112     0.8743     7.9082     1.8397 
   H  69    2.3716     7.9323     2.8338     9.1698     0.8743     8.1154 
   H  70    7.4341     4.8787    11.5454     1.2347     9.0881     3.8787 
   H  71    1.2347     6.7593     5.3090     7.0226     1.8397     6.6221 
   H  72    9.0398     5.7819    13.0655     2.4059    10.7070     4.8211 
   H  73    9.6395     6.5782    13.7474     3.1512    11.2793     5.6149 
   H  74    6.9478     5.5873    11.2771     2.1944     8.5055     4.6148 
   H  75    7.0085     4.9627    11.2059     1.4332     8.6355     3.9716 
   H  76    1.4332     6.4224     5.7819     6.4834     2.4059     6.2165 
   H  77    2.1943     6.5307     6.5782     6.1429     3.1512     6.2038 
   H  78    3.1513     8.9642     5.5873     9.0765     2.1944     8.8329 
   H  79    2.4059     8.2932     4.9627     8.6389     1.4332     8.2162 
   H  80    9.9401     7.2535    14.1525     3.7221    11.5372     6.2748 
   H  81    9.8974     7.6943    14.2089     4.0762    11.4403     6.7005 
   H  82    8.0845     7.0993    12.5203     3.5890     9.5295     6.1178 
   H  83    7.3592     6.3685    11.7675     2.9561     8.8447     5.3984 
   H  84    2.9561     7.0730     7.2534     6.3005     3.7221     6.6613 
   H  85    3.5890     7.8489     7.6943     6.8882     4.0762     7.4084 
   H  86    4.0762     9.4412     7.0993     8.9468     3.5890     9.1513 
   H  87    3.7221     9.3667     6.3685     9.1840     2.9561     9.1600 
   H  88    9.5197     7.8165    13.9038     4.1713    11.0088     6.8165 
   H  89    8.8643     7.6055    13.2904     4.0024    10.3142     6.6109 
   H  90    4.0024     8.6006     7.8165     7.6617     4.1713     8.1806 
   H  91    4.1713     9.1732     7.6055     8.4114     4.0024     8.8087 
   H  92    6.0916     1.0828     8.0778     4.7284     7.6164     2.0827 
   H  93    7.0016    10.3258     2.5045    12.8881     6.1093    10.9573 
   H  94    6.3508     3.8147    10.3563     0.6201     8.0411     2.8292 
   H  95    2.2901     8.1819     3.8147     9.0114     0.6200     8.2450 
   H  96    7.2918     2.2353    10.4999     2.1114     9.0157     1.4956 
   H  97    8.1154     3.0560    11.3767     2.2900     9.8441     2.3716 
   H  98    7.8744     3.4231    11.4062     1.5200     9.6056     2.5559 
   H  99    2.3521     6.6962     2.2352     8.5282     2.1114     7.0473 
   H 100    1.8397     5.8603     3.0560     7.6600     2.2901     6.1816 
   H 101    1.1120     6.1991     3.4231     7.5796     1.5200     6.3896 
   H 102    4.6008     2.4059     6.2347     5.5695     5.9728     3.1645 
   H 103    4.6936     3.1512     5.7048     6.3641     5.8898     3.9511 
   H 104    6.7600    10.8535     2.4059    13.0942     5.5695    11.3846 
   H 105    7.5518    11.5069     3.1512    13.8351     6.3641    12.0696 
   H 106    6.5801     2.5558     7.6836     6.2013     7.9080     3.5556 
   H 107    7.2008     2.3716     8.5440     5.9309     8.6095     3.3327 
   H 108    6.6411     1.4955     8.4279     5.0844     8.1373     2.4660 
   H 109    6.9573     9.9558     2.5558    12.6282     6.2013    10.6214 
   H 110    6.4877     9.1292     2.3716    11.8879     5.9309     9.8188 
   H 111    5.7380     8.8622     1.4955    11.4272     5.0844     9.4851 
   H 112    3.5504     2.5358     6.9619     3.7498     5.2604     2.4104 
   H 113    5.3086    10.4636     2.5358    12.0643     3.7498    10.7913 
   H 114    5.6111     4.0130     5.7221     7.4376     6.5976     4.9155 
   H 115    8.5124    12.0233     4.0130    14.5672     7.4376    12.6571 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    9.5077     0.0000 
   C  21    1.0000     8.5174     0.0000 
   C  22    9.7389     1.0000     8.7394     0.0000 
   C  23    1.6180     8.4093     0.9999     8.5175     0.0000 
   C  24    8.9299     1.6180     7.9305     1.0001     7.6449     0.0000 
   C  25    1.6180     9.3508     1.6180     9.4154     1.0000     8.5174 
   C  26    8.7205     1.4142     7.7586     2.3495     7.8030     2.5876 
   C  27    1.0000     9.4285     1.4142     9.7595     2.3494     9.0178 
   C  28    9.6897     1.5060     8.7355     2.4907     8.7986     3.0608 
   C  29    1.7320     8.5629     1.5060     8.9493     2.4907     8.2553 
   C  30   11.4339     4.0664    10.5555     4.9690    10.8049     5.6742 
   C  31    4.3589     8.1699     4.0664     8.8167     4.9690     8.3747 
   C  32    7.6351     1.9753     6.6593     2.5876     6.6566     2.3495 
   C  33    1.0001    10.4189     1.9754    10.6854     2.5876     9.8944 
   C  34    7.1652     2.5875     6.1652     2.5876     5.9313     1.7819 
   C  35    1.7820    10.9761     2.5876    11.1044     2.5876    10.2315 
   C  36   12.4328     4.7753    11.5555     5.6013    11.8013     6.3929 
   C  37   10.9266     4.5020    10.0900     5.4690    10.4221     6.0499 
   C  38    5.1962     7.5612     4.7753     8.2809     5.6014     7.9350 
   C  39    4.5826     9.1555     4.5020     9.8130     5.4690     9.3746 
   C  40   12.9258     5.7275    12.0842     6.5785    12.3965     7.3448 
   C  41   11.4844     5.5016    10.6915     6.4662    11.0916     7.0483 
   C  42    6.0828     8.0419     5.7275     8.8304     6.5785     8.5757 
   C  43    5.5678     9.5563     5.5016    10.2809     6.4662     9.9227 
   C  44   12.4793     6.0445    11.6798     6.9639    12.0644     7.6388 
   C  45    6.2450     9.0415     6.0445     9.8254     6.9639     9.5546 
   C  46    7.0271     3.3317     6.0387     3.0608     5.6484     2.0885 
   C  47    2.6767    11.4381     3.3318    11.4860     3.0608    10.5744 
   C  48   11.0106     3.0880    10.0955     3.9736    10.2637     4.7031 
   C  49    3.4641     7.8897     3.0880     8.4458     3.9736     7.9094 
   C  50   10.4035     1.2393     9.4297     1.9963     9.4095     2.8220 
   C  51    2.0000     7.6973     1.2393     8.0329     1.9963     7.3077 
   C  52    6.1447     4.2635     5.1715     4.0554     4.7099     3.0883 
   C  53    3.5129    12.4381     4.2636    12.4822     4.0554    11.5669 
   C  54    7.8767     3.3804     6.9023     2.8220     6.4303     1.8366 
   C  55    2.9963    10.9685     3.3805    10.9396     2.8220     9.9990 
   H  56   10.1260     0.6201     9.1364     1.1202     9.0285     2.0015 
   H  57    9.5447     0.6201     8.5663     1.6117     8.5302     2.1990 
   H  58    1.6116     7.8988     0.6200     8.1297     1.1202     7.3307 
   H  59    1.1202     8.5136     0.6201     8.8048     1.6116     8.0411 
   H  60   10.0471     1.6116     9.0474     0.6200     8.7644     1.1203 
   H  61   10.3154     1.1202     9.3170     0.6200     9.1163     1.6117 
   H  62    2.1989     8.2724     1.6115     8.3097     0.6200     7.4039 
   H  63    2.0014     7.7973     1.1201     7.9220     0.6200     7.0617 
   H  64    8.5433     2.1988     7.5477     1.6116     7.2042     0.6199 
   H  65    9.3701     2.0013     8.3737     1.1202     8.0336     0.6200 
   H  66    2.0013     9.8892     2.1989     9.9192     1.6116     9.0041 
   H  67    2.1988     9.1097     2.0013     9.1141     1.1202     8.1910 
   H  68    9.2737     1.9303     8.3362     2.9298     8.4570     3.3532 
   H  69    1.8397     9.1133     1.9303     9.5258     2.9297     8.8486 
   H  70   10.8146     3.6952     9.9355     4.6424    10.1874     5.2748 
   H  71    4.3318     7.5607     3.9021     8.1994     4.7392     7.7547 
   H  72   12.3667     4.3154    11.4658     5.0946    11.6605     5.9251 
   H  73   13.0254     5.1097    12.1405     5.8743    12.3678     6.7169 
   H  74   10.4722     4.6675     9.6595     5.6577    10.0350     6.1514 
   H  75   10.4467     3.9327     9.5904     4.9123     9.8899     5.4584 
   H  76    4.8211     7.1326     4.3154     7.8126     5.0946     7.4220 
   H  77    5.6148     7.0654     5.1097     7.8198     5.8743     7.5270 
   H  78    4.6148     9.7652     4.6675    10.4122     5.6577     9.9570 
   H  79    3.9716     9.1678     3.9327     9.7747     4.9123     9.2793 
   H  80   13.3966     5.8272    12.5380     6.6217    12.8165     7.4417 
   H  81   13.4165     6.3463    12.5909     7.1921    12.9288     7.9639 
   H  82   11.6705     6.0925    10.9106     7.0641    11.3576     7.6231 
   H  83   10.9305     5.4436    10.1545     6.4303    10.5831     6.9355 
   H  84    6.2748     7.4703     5.8272     8.2781     6.6217     8.0595 
   H  85    6.7004     8.1923     6.3463     9.0220     7.1921     8.8312 
   H  86    6.1178    10.0144     6.0925    10.7658     7.0641    10.4407 
   H  87    5.3984    10.0620     5.4436    10.7607     6.4303    10.3654 
   H  88   13.0805     6.5730    12.2878     7.4713    12.6798     8.1780 
   H  89   12.4463     6.4836    11.6787     7.4260    12.1108     8.0570 
   H  90    6.8165     8.9728     6.5730     9.7959     7.4713     9.5873 
   H  91    6.6109     9.6320     6.4836    10.4267     7.4260    10.1677 
   H  92    7.7995     2.5800     6.8045     2.2192     6.4606     1.2390 
   H  93    3.4825    11.8828     4.0518    11.8671     3.6349    10.9296 
   H  94    9.6499     2.8890     8.7529     3.8866     8.9746     4.3522 
   H  95    2.8292     9.2289     2.8890     9.7346     3.8866     9.1376 
   H  96    9.9952     0.6266     9.0116     1.4186     8.9443     2.2041 
   H  97   10.8687     1.4445     9.8864     1.9011     9.8204     2.8455 
   H  98   10.8320     1.8570     9.8690     2.5937     9.8918     3.4407 
   H  99    1.4955     8.0418     0.6265     8.3139     1.4186     7.5408 
   H 100    2.3716     7.1781     1.4445     7.4755     1.9012     6.7278 
   H 101    2.5558     7.3888     1.8569     7.7913     2.5937     7.1212 
   H 102    5.9592     4.0030     4.9671     3.9388     4.6187     3.0311 
   H 103    5.5356     4.7632     4.5683     4.6240     4.0905     3.6736 
   H 104    3.1645    12.3479     4.0030    12.4415     3.9387    11.5482 
   H 105    3.9512    13.0232     4.7633    13.0816     4.6240    12.1712 
   H 106    7.5871     3.9902     6.6328     3.4407     6.0894     2.4565 
   H 107    8.4201     3.5546     7.4549     2.8456     6.9432     1.9402 
   H 108    8.2030     2.7751     7.2152     2.2040     6.8107     1.2165 
   H 109    3.5556    11.5301     3.9902    11.4757     3.4406    10.5254 
   H 110    3.3327    10.7139     3.5546    10.6340     2.8456     9.6770 
   H 111    2.4661    10.4134     2.7752    10.4128     2.2040     9.4839 
   H 112    6.3454     3.3909     5.3946     3.9540     5.5143     3.5357 
   H 113    2.4105    11.7894     3.3910    12.0813     3.9540    11.3014 
   H 114    5.7633     5.6209     4.8783     5.3040     4.1839     4.3078 
   H 115    4.9155    13.5825     5.6209    13.5593     5.3039    12.6165 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    8.7843     0.0000 
   C  27    2.5876     8.5174     0.0000 
   C  28    9.7817     1.0001     9.4547     0.0000 
   C  29    3.0608     7.5963     1.0000     8.5175     0.0000 
   C  30   11.8047     3.4641    11.0106     2.6457    10.0195     0.0000 
   C  31    5.6742     6.9182     3.4641     7.6620     2.6457     8.5175 
   C  32    7.6313     1.1755     7.4951     2.1726     6.6085     4.5631 
   C  33    2.3496     9.5751     1.1756    10.5292     2.1726    12.1577 
   C  34    6.8383     2.5875     7.2360     3.4839     6.4777     6.0515 
   C  35    1.7820    10.3017     2.5876    11.2877     3.4839    13.1429 
   C  36   12.8010     4.3589    12.0032     3.4641    11.0106     1.0000 
   C  37   11.4199     3.6056    10.4351     3.0000     9.4365     1.0000 
   C  38    6.3929     6.2464     4.3589     6.9182     3.4641     7.5963 
   C  39    6.0499     7.8870     3.6055     8.6051     3.0000     9.3215 
   C  40   13.3957     5.1962    12.4328     4.3589    11.4339     1.7320 
   C  41   12.0827     4.5826    10.9266     4.0000     9.9271     1.7320 
   C  42    7.3448     6.6722     5.1962     7.2361     4.3589     7.5633 
   C  43    7.0483     8.2282     4.5826     8.8627     4.0000     9.2947 
   C  44   13.0578     5.2915    11.9262     4.5826    10.9266     2.0000 
   C  45    7.6388     7.6721     5.2915     8.2283     4.5826     8.4586 
   C  46    6.4807     3.5554     7.2358     4.4070     6.5799     7.0111 
   C  47    2.0886    10.8637     3.5554    11.8594     4.4070    13.8283 
   C  48   11.2594     2.6458    10.6646     1.7320     9.6897     1.0000 
   C  49    4.7030     6.7351     2.6457     7.5634     1.7320     8.7206 
   C  50   10.3739     1.7321    10.2339     1.0000     9.3215     3.0000 
   C  51    2.8219     6.8089     1.7320     7.7592     1.0000     9.4365 
   C  52    5.5115     4.2935     6.4305     5.2126     5.8520     7.7523 
   C  53    3.0884    11.8580     4.2936    12.8528     5.2126    14.7974 
   C  54    7.2014     3.9740     8.1460     4.6856     7.5285     7.3312 
   C  55    1.8366    10.5034     3.9740    11.5034     4.6856    13.6001 
   H  56    9.9683     1.8274    10.0389     1.5582     9.1665     3.8730 
   H  57    9.4923     1.0107     9.4004     0.8860     8.5023     3.4759 
   H  58    2.0014     7.1411     1.8273     8.1196     1.5582     9.9671 
   H  59    2.1990     7.6660     1.0107     8.6241     0.8860    10.3206 
   H  60    9.6325     2.9684    10.1203     3.0813     9.3414     5.4891 
   H  61   10.0211     2.5305    10.3105     2.4194     9.4823     4.7010 
   H  62    1.1202     7.7651     2.9683     8.7649     3.0813    10.8767 
   H  63    1.6116     7.1830     2.5304     8.1786     2.4194    10.1970 
   H  64    8.0492     3.0007     8.6884     3.5856     7.9685     6.2214 
   H  65    8.8753     3.1359     9.5025     3.4998     8.7676     6.0549 
   H  66    0.6200     9.3603     3.0007    10.3591     3.5856    12.4099 
   H  67    0.6199     8.6293     3.1359     9.6293     3.4998    11.7464 
   H  68    9.4489     0.8743     8.9934     0.6201     8.0411     2.6009 
   H  69    3.3532     8.1080     0.8743     9.0114     0.6200    10.4128 
   H  70   11.1873     2.9436    10.3959     2.2146     9.4060     0.6200 
   H  71    5.5199     6.3224     3.5192     7.0849     2.6009     8.0411 
   H  72   12.6579     4.0507    11.9834     3.1022    10.9988     1.0813 
   H  73   13.3668     4.8282    12.6073     3.8917    11.6162     1.5968 
   H  74   11.0287     3.6167     9.9475     3.1671     8.9476     1.5968 
   H  75   10.8893     2.9898     9.9899     2.4267     8.9948     1.0813 
   H  76    5.9251     5.8574     4.0507     6.5855     3.1022     7.4671 
   H  77    6.7168     5.7247     4.8281     6.3601     3.8917     6.9783 
   H  78    6.1514     8.5032     3.6167     9.2249     3.1671     9.9227 
   H  79    5.4584     7.9481     2.9898     8.7158     2.4267     9.5963 
   H  80   13.8165     5.4396    12.9300     4.5430    11.9328     2.0296 
   H  81   13.9267     5.8078    12.8972     4.9780    11.8973     2.3452 
   H  82   12.3412     5.1246    11.0696     4.5876    10.0736     2.3452 
   H  83   11.5696     4.3998    10.3533     3.9400     9.3549     2.0296 
   H  84    7.4416     6.0900     5.4395     6.6319     4.5430     6.9502 
   H  85    7.9639     6.7985     5.8078     7.2879     4.9780     7.3942 
   H  86    7.6231     8.6649     5.1246     9.2580     4.5876     9.5397 
   H  87    6.9355     8.7533     4.3998     9.4143     3.9400     9.9029 
   H  88   13.6725     5.8750    12.5160     5.1332    11.5171     2.5069 
   H  89   13.0975     5.6351    11.8516     4.9969    10.8551     2.5069 
   H  90    8.1780     7.5811     5.8750     8.0716     5.1332     8.1196 
   H  91    8.0570     8.2549     5.6351     8.7865     4.9969     8.9084 
   H  92    7.3111     3.0477     7.9551     3.7956     7.2497     6.4363 
   H  93    2.6350    11.3886     4.3894    12.3881     5.2139    14.4396 
   H  94    9.9740     1.8397     9.2737     1.4158     8.2933     1.8397 
   H  95    4.3522     8.1154     1.8397     8.9624     1.4158    10.1266 
   H  96    9.8968     1.5201     9.8731     1.1766     8.9838     3.5505 
   H  97   10.7714     2.2901    10.7354     1.6199     9.8380     3.3533 
   H  98   10.8655     2.1115    10.6187     1.1766     9.6872     2.4824 
   H  99    2.2040     7.2276     1.5200     8.1949     1.1766     9.9609 
   H 100    2.8455     6.3508     2.2901     7.3182     1.6200     9.1115 
   H 101    3.4407     6.4229     2.1114     7.3501     1.1766     8.9244 
   H 102    5.4870     3.8575     6.1545     4.8118     5.5053     7.2910 
   H 103    4.8937     4.6543     5.8475     5.6081     5.3046     8.0834 
   H 104    3.0311    11.7036     3.8575    12.6922     4.8117    14.5582 
   H 105    3.6737    12.4188     4.6543    13.4112     5.6081    15.3164 
   H 106    6.8102     4.5142     7.9247     5.2650     7.3688     7.9079 
   H 107    7.6796     4.3303     8.7202     4.9529     8.1228     7.5894 
   H 108    7.6230     3.4604     8.4073     4.1180     7.7346     6.7622 
   H 109    2.4565    11.0928     4.5142    12.0928     5.2650    14.2089 
   H 110    1.9402    10.3225     4.3303    11.3215     4.9529    13.4940 
   H 111    1.2166     9.9177     3.4604    10.9174     4.1180    12.9923 
   H 112    6.5098     2.3846     6.1352     3.3444     5.2245     5.3325 
   H 113    3.5358    10.9008     2.3847    11.8394     3.3444    13.3515 
   H 114    4.7992     5.7093     6.2569     6.6245     5.8817     9.1673 
   H 115    4.3078    13.0819     5.7093    14.0808     6.6245    16.1018 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    6.2395     0.0000 
   C  33    4.5631     8.5175     0.0000 
   C  34    6.7528     1.5992     8.1226     0.0000 
   C  35    6.0515     9.1780     1.5992     8.5175     0.0000 
   C  36    9.4547     5.4918    13.1526     6.9327    14.1429     0.0000 
   C  37    7.7592     4.5679    11.5979     6.1399    12.6678     1.7320 
   C  38    1.0001     5.6943     5.4919     6.4186     6.9328     8.5174 
   C  39    1.0000     7.2331     4.5679     7.7473     6.1399    10.2339 
   C  40    9.6897     6.2882    13.5967     7.7835    14.6643     1.0000 
   C  41    8.0440     5.4998    12.0993     7.0865    13.2473     2.0000 
   C  42    1.7321     6.2695     6.2883     7.1567     7.7835     8.4289 
   C  43    1.7320     7.6941     5.4998     8.3690     7.0865    10.1604 
   C  44    9.0304     6.2917    13.0986     7.8524    14.2400     1.7320 
   C  45    2.0000     7.2591     6.2917     8.1018     7.8524     9.2947 
   C  46    7.2240     2.5992     8.0141     1.0000     8.2219     7.8699 
   C  47    7.0111     9.7151     2.5992     8.9161     1.0000    14.8271 
   C  48    8.4290     3.8000    11.7867     5.2058    12.6774     1.7320 
   C  49    1.0000     5.9202     3.8000     6.2113     5.2058     9.6897 
   C  50    8.6051     2.7706    11.2767     3.7497    11.9448     3.6055 
   C  51    3.0000     5.7694     2.7706     5.5263     3.7497    10.4351 
   C  52    6.8065     3.2115     7.1403     1.7321     7.2664     8.6507 
   C  53    7.7523    10.7116     3.2115     9.9144     1.7321    15.7969 
   C  54    8.2236     3.2243     8.8722     1.7321     8.9693     8.1185 
   C  55    7.3312     9.3367     3.2243     8.4052     1.7321    14.5935 
   H  56    8.7037     2.5638    11.0348     3.1853    11.5961     4.4821 
   H  57    7.9211     1.9111    10.4285     2.8881    11.0712     4.2244 
   H  58    3.8730     6.0396     2.5638     5.5605     3.1853    10.9669 
   H  59    3.4759     6.6066     1.9112     6.2614     2.8881    11.3190 
   H  60    9.3303     3.1360    11.0090     2.8881    11.3505     6.0674 
   H  61    9.2367     3.0008    11.2544     3.1853    11.7018     5.2488 
   H  62    5.4891     6.6006     3.1360     5.7397     2.8881    11.8671 
   H  63    4.7010     6.0369     3.0008     5.3345     3.1853    11.1925 
   H  64    8.2767     2.5305     9.5205     1.5351     9.7838     6.9684 
   H  65    8.9689     2.9684    10.3455     2.2972    10.6125     6.7139 
   H  66    6.2214     8.2014     2.5305     7.3543     1.5351    13.4052 
   H  67    6.0549     7.4625     2.9684     6.5594     2.2972    12.7372 
   H  68    7.0849     1.9727    10.0877     3.4569    10.9064     3.5192 
   H  69    2.6008     7.1495     1.9727     7.0742     3.4569    11.3969 
   H  70    7.9442     4.0046    11.5413     5.5254    12.5230     1.6199 
   H  71    0.6201     5.6245     4.6690     6.1370     6.0792     8.9934 
   H  72    9.5748     5.2121    13.1192     6.5857    14.0517     0.6200 
   H  73   10.0747     5.9817    13.7539     7.3756    14.7281     0.6200 
   H  74    7.1927     4.4647    11.1157     6.0603    12.2262     2.3451 
   H  75    7.4394     3.9492    11.1450     5.5199    12.1743     2.0295 
   H  76    1.0813     5.2264     5.2121     5.8644     6.5857     8.4152 
   H  77    1.5968     5.2430     5.9817     6.0809     7.3756     7.8977 
   H  78    1.5968     7.8361     4.4647     8.3107     6.0603    10.8283 
   H  79    1.0812     7.2164     3.9492     7.6040     5.5199    10.5300 
   H  80   10.2484     6.5683    14.0888     8.0140    15.1229     1.0813 
   H  81   10.0708     6.8907    14.0656     8.3953    15.1648     1.5968 
   H  82    8.0677     5.9925    12.2449     7.5881    13.4438     2.5069 
   H  83    7.4342     5.2245    11.5275     6.8228    12.6991     2.5068 
   H  84    2.0296     5.7349     6.5683     6.6963     8.0140     7.8229 
   H  85    2.3452     6.4974     6.8907     7.4892     8.3953     8.2199 
   H  86    2.3451     8.1840     5.9926     8.9172     7.5881    10.3746 
   H  87    2.0296     8.1734     5.2245     8.7710     6.8228    10.7738 
   H  88    9.5778     6.8931    13.6896     8.4455    14.8440     2.0296 
   H  89    8.8490     6.5755    13.0268     8.1582    14.2178     2.3451 
   H  90    2.5069     7.2609     6.8931     8.2099     8.4455     8.9222 
   H  91    2.5069     7.8660     6.5755     8.7215     8.1582     9.7169 
   H  92    7.6639     2.3031     8.7780     0.9341     9.0416     7.2487 
   H  93    7.8346    10.2264     3.4492     9.3261     1.8500    15.4358 
   H  94    7.0226     2.8095    10.4050     4.3692    11.3398     2.8292 
   H  95    1.8396     7.2538     2.8095     7.3949     4.3693    11.0910 
   H  96    8.4314     2.3781    10.8893     3.1879    11.4984     4.2047 
   H  97    9.1959     3.2425    11.7589     4.0319    12.3752     3.8242 
   H  98    8.8191     3.2352    11.6842     4.3275    12.4061     3.0147 
   H  99    3.5505     6.1506     2.3781     5.7627     3.1879    10.9607 
   H 100    3.3533     5.2773     3.2425     4.9460     4.0320    10.1114 
   H 101    2.4824     5.4322     3.2352     5.3517     4.3275     9.9203 
   H 102    6.2826     2.7283     6.9423     1.4156     7.2031     8.2116 
   H 103    6.4177     3.5204     6.5328     2.1829     6.6467     9.0072 
   H 104    7.2909    10.5729     2.7283     9.8599     1.4155    15.5581 
   H 105    8.0834    11.2785     3.5204    10.5094     2.1829    16.3164 
   H 106    8.2626     3.6819     8.5868     2.1114     8.5886     8.7107 
   H 107    8.8434     3.6957     9.4182     2.2901     9.4561     8.3294 
   H 108    8.2310     2.8292     9.1906     1.5200     9.3756     7.5306 
   H 109    7.9078     9.9235     3.6819     8.9581     2.1114    15.2012 
   H 110    7.5894     9.1492     3.6957     8.1342     2.2901    14.4814 
   H 111    6.7622     8.7543     2.8292     7.8623     1.5200    13.9866 
   H 112    4.8686     1.4158     7.1911     2.1200     7.9581     6.3193 
   H 113    5.3325     9.8688     1.4158     9.5265     2.1200    14.3389 
   H 114    7.3422     4.6197     6.7563     3.1408     6.5803    10.0662 
   H 115    9.1673    11.9218     4.6197    11.0237     3.1407    17.0996 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    6.8089     0.0000 
   C  39    8.5175     1.7321     0.0000 
   C  40    2.0000     8.7205    10.4035     0.0000 
   C  41    1.0000     7.0613     8.7206     1.7320     0.0000 
   C  42    6.6979     1.0000     2.0000     8.5174     6.8089     0.0000 
   C  43    8.4290     2.0000     1.0000    10.2339     8.5175     1.7321 
   C  44    1.7320     8.0439     9.6897     1.0000     1.0000     7.7591 
   C  45    7.5634     1.7321     1.7320     9.3215     7.5964     1.0001 
   C  46    7.1310     7.0088     8.1990     8.7414     8.0825     7.8166 
   C  47   13.4005     7.8700     7.1310    15.3890    14.0196     8.7414 
   C  48    1.7320     7.5633     9.2947     2.6457     2.6457     7.6619 
   C  49    8.0440     1.7321     1.7320    10.0195     8.4383     2.6458 
   C  50    3.6055     7.8870     9.5599     4.5826     4.5826     8.2282 
   C  51    8.9278     3.6056     3.6055    10.9266     9.4977     4.5826 
   C  52    7.7753     6.7248     7.7479     9.4831     8.6919     7.6038 
   C  53   14.3519     8.6507     7.7753    16.3443    14.9523     9.4831 
   C  54    7.5762     7.9966     9.1990     9.0402     8.5565     8.7898 
   C  55   13.2391     8.1185     7.5762    15.2080    13.9136     9.0402 
   H  56    4.4333     8.0622     9.6825     5.4618     5.4218     8.4995 
   H  57    3.8839     7.2569     8.8932     5.1587     4.8838     7.6766 
   H  58    9.5212     4.4821     4.4333    11.5115    10.1437     5.4618 
   H  59    9.8069     4.2244     3.8839    11.8062    10.3654     5.1587 
   H  60    6.0351     8.8257    10.3290     7.0561     7.0284     9.4005 
   H  61    5.2959     8.6558    10.2277     6.2408     6.2804     9.1554 
   H  62   10.5476     6.0674     6.0351    12.5022    11.2573     7.0562 
   H  63    9.8276     5.2488     5.2959    11.7970    10.5110     6.2408 
   H  64    6.5462     7.9065     9.2733     7.9093     7.5400     8.6030 
   H  65    6.4997     8.5447     9.9683     7.6861     7.4997     9.1930 
   H  66   12.0337     6.9684     6.5462    14.0071    12.7007     7.9093 
   H  67   11.4114     6.7139     6.4997    13.3692    12.1128     7.6861 
   H  68    2.7431     6.3224     8.0187     4.3318     3.7289     6.6221 
   H  69    9.7900     3.5192     2.7431    11.7800    10.2335     4.3318 
   H  70    0.8743     7.0361     8.7655     2.2900     1.8397     7.0446 
   H  71    7.3182     0.8743     1.6200     9.2737     7.6600     1.8397 
   H  72    2.0295     8.6630    10.3909     1.5967     2.5068     8.6437 
   H  73    2.3451     9.1372    10.8532     1.0812     2.5068     9.0429 
   H  74    0.6200     6.2323     7.9318     2.5068     1.0812     6.0931 
   H  75    0.6200     6.5154     8.2403     2.5068     1.5967     6.4896 
   H  76    6.7353     0.6200     2.0295     8.6879     7.0732     1.5967 
   H  77    6.1890     0.6199     2.3451     8.1030     6.4489     1.0812 
   H  78    9.1078     2.3452     0.6200    10.9789     9.2864     2.5069 
   H  79    8.8296     2.0295     0.6200    10.7492     9.0899     2.5068 
   H  80    2.5068     9.2863    10.9790     0.6200     2.3451     9.1077 
   H  81    2.5069     9.0899    10.7494     0.6201     2.0295     8.8296 
   H  82    1.5968     7.0731     8.6880     2.0295     0.6201     6.7352 
   H  83    1.0813     6.4489     8.1030     2.3451     0.6200     6.1889 
   H  84    6.0932     1.0812     2.5068     7.9317     6.2324     0.6199 
   H  85    6.4897     1.5968     2.5069     8.2403     6.5155     0.6201 
   H  86    8.6437     2.5069     1.5968    10.3907     8.6630     2.0295 
   H  87    9.0430     2.5069     1.0813    10.8531     9.1373     2.3452 
   H  88    2.3451     8.5864    10.2124     1.0813     1.5967     8.2629 
   H  89    2.0296     7.8534     9.4595     1.5967     1.0813     7.4984 
   H  90    7.1973     2.0296     2.3452     8.8970     7.1660     1.0813 
   H  91    7.9908     2.3452     2.0296     9.6937     7.9626     1.5968 
   H  92    6.6528     7.3491     8.6552     8.1545     7.6296     8.0908 
   H  93   14.0493     8.6776     7.9751    16.0282    14.6976     9.5624 
   H  94    1.7733     6.1719     7.9006     3.5192     2.7431     6.3224 
   H  95    9.4321     2.8292     1.7732    11.3969     9.7900     3.5192 
   H  96    4.0750     7.7664     9.4038     5.1724     5.0675     8.1787 
   H  97    4.0601     8.4912    10.1561     4.8212     5.0104     8.8442 
   H  98    3.1878     8.0535     9.7529     4.0018     4.1338     8.3237 
   H  99    9.4804     4.2047     4.0750    11.4765    10.0723     5.1724 
   H 100    8.6554     3.8242     4.0601    10.6471     9.2756     4.8212 
   H 101    8.3846     3.0147     3.1878    10.3846     8.9290     4.0018 
   H 102    7.2631     6.1563     7.2393     9.0165     8.1620     7.0190 
   H 103    8.0377     6.4134     7.3343     9.8072     8.9250     7.3269 
   H 104   14.0780     8.2116     7.2630    16.0755    14.6478     9.0165 
   H 105   14.8497     9.0073     8.0377    16.8456    15.4293     9.8073 
   H 106    8.1196     8.1098     9.2200     9.6235     9.0920     8.9446 
   H 107    7.9034     8.6105     9.8190     9.2749     8.8943     9.3960 
   H 108    7.0453     7.9303     9.2197     8.4619     8.0330     8.6766 
   H 109   13.8544     8.7107     8.1196    15.8213    14.5320     9.6235 
   H 110   13.1761     8.3294     7.9034    15.1279    13.8836     9.2749 
   H 111   12.6241     7.5307     7.0453    14.5952    13.2951     8.4619 
   H 112    5.0807     4.3998     5.8672     6.9864     5.8898     5.0729 
   H 113   12.7397     6.3193     5.0807    14.7302    13.1786     6.9864 
   H 114    9.1753     7.4399     8.2095    10.8978    10.0807     8.3837 
   H 115   15.6866    10.0662     9.1752    17.6729    16.3096    10.8978 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    9.4547     0.0000 
   C  45    1.0000     8.5175     0.0000 
   C  46    8.8995     8.8379     8.7257     0.0000 
   C  47    8.0825    15.0058     8.8379     8.5175     0.0000 
   C  48    9.3750     3.0000     8.6051     6.1383    13.3133     0.0000 
   C  49    2.6457     9.4365     3.0000     6.5734     6.1383     8.5175 
   C  50    9.8433     5.0000     9.2222     4.5526    12.4616     2.0000 
   C  51    4.5826    10.4904     5.0000     5.5908     4.5526     9.0304 
   C  52    8.5219     9.5019     8.4568     1.0000     7.5332     6.9284 
   C  53    8.6919    15.9421     9.5019     9.5051     1.0000    14.2957 
   C  54    9.8963     9.2399     9.7086     0.9999     9.1868     6.3979 
   C  55    8.5565    14.8860     9.2399     7.9183     0.9999    13.0249 
   H  56   10.0495     5.8723     9.4994     3.8802    12.0552     2.8737 
   H  57    9.2388     5.4420     8.6762     3.7317    11.5803     2.5130 
   H  58    5.4218    11.1277     5.8723     5.4663     3.8802     9.4921 
   H  59    4.8838    11.3599     5.4419     6.2323     3.7317     9.9120 
   H  60   10.8243     7.4888    10.3926     3.1769    11.6848     4.4893 
   H  61   10.6538     6.7003    10.1544     3.6808    12.0948     3.7016 
   H  62    7.0284    12.2169     7.4888     5.3616     3.1769    10.2872 
   H  63    6.2804    11.4793     6.7003     5.0901     3.6808     9.6478 
   H  64    9.8739     8.1673     9.5657     1.5713    10.0888     5.2638 
   H  65   10.5293     8.0411    10.1705     2.3947    10.9101     5.0658 
   H  66    7.5400    13.6749     8.1673     6.9462     1.5713    11.8535 
   H  67    7.4997    13.0758     8.0411     6.1265     2.3947    11.1571 
   H  68    8.2571     4.4187     7.6129     4.4291    11.5137     1.8397 
   H  69    3.7289    11.2333     4.4186     7.1946     4.4292    10.1266 
   H  70    8.7723     2.3716     7.9593     6.4989    13.2091     0.8743 
   H  71    2.2901     8.6544     2.3716     6.6231     7.0078     7.9082 
   H  72   10.3747     2.3451     9.5398     7.4962    14.7044     1.4156 
   H  73   10.7738     2.0295     9.9029     8.2908    15.4014     2.1829 
   H  74    7.8229     2.0295     6.9502     7.0595    12.9823     2.1829 
   H  75    8.2199     2.3451     7.3942     6.5111    12.8874     1.4156 
   H  76    2.5068     8.0677     2.3451     6.4237     7.4962     7.3547 
   H  77    2.5068     7.4341     2.0295     6.7355     8.2908     6.9579 
   H  78    1.0812    10.2484     2.0295     8.7310     7.0595     9.9084 
   H  79    1.5967    10.0707     2.3451     7.9873     6.5111     9.5091 
   H  80   10.8283     1.5967     9.9227     8.9497    15.8280     2.8114 
   H  81   10.5301     1.0813     9.5964     9.3563    15.9053     3.2658 
   H  82    8.4152     1.0813     7.4671     8.5872    14.2424     3.2658 
   H  83    7.8978     1.5967     6.9783     7.8228    13.4856     2.8114 
   H  84    2.3451     7.1927     1.5967     7.4003     8.9497     7.0420 
   H  85    2.0295     7.4394     1.0813     8.1974     9.3563     7.5723 
   H  86    0.6201     9.5747     1.0812     9.4726     8.5872     9.6784 
   H  87    0.6200    10.0746     1.5967     9.2535     7.8228     9.9676 
   H  88    9.9420     0.6200     8.9908     9.4270    15.6153     3.4978 
   H  89    9.1669     0.6200     8.2101     9.1525    15.0102     3.4978 
   H  90    1.5968     8.0640     0.6201     8.8880     9.4271     8.3294 
   H  91    1.0813     8.8578     0.6200     9.3449     9.1525     9.1000 
   H  92    9.2932     8.3264     9.0354     0.8500     9.3568     5.5204 
   H  93    8.9298    15.6774     9.6778     8.8502     0.8500    13.8875 
   H  94    8.0187     3.4849     7.2853     5.3585    12.0068     1.4158 
   H  95    2.7431    10.7846     3.4849     7.6393     5.3585     9.9331 
   H  96    9.7470     5.5456     9.1780     3.9559    11.9854     2.5558 
   H  97   10.4531     5.3371     9.8389     4.7475    12.8599     2.3716 
   H  98    9.9772     4.4738     9.3075     5.1548    12.9501     1.4955 
   H  99    5.0675    11.0620     5.5456     5.7224     3.9559     9.5208 
   H 100    5.0104    10.2596     5.3371     4.9796     4.7476     8.6544 
   H 101    4.1338     9.9245     4.4738     5.5260     5.1548     8.5568 
   H 102    7.9859     8.9940     7.8869     1.0813     7.5498     6.5032 
   H 103    8.1451     9.7695     8.1418     1.5968     6.9219     7.3000 
   H 104    8.1620    15.6420     8.9939     9.5097     1.0812    14.0916 
   H 105    8.9250    16.4224     9.7695    10.1135     1.5968    14.8338 
   H 106    9.9621     9.7983     9.8358     1.1765     8.7543     6.9856 
   H 107   10.5146     9.5335    10.3196     1.6199     9.6305     6.6299 
   H 108    9.8689     8.6898     9.6196     1.1766     9.6397     5.8167 
   H 109    9.0920    15.5037     9.7983     8.4395     1.1765    13.6256 
   H 110    8.8943    14.8451     9.5335     7.5892     1.6200    12.8819 
   H 111    8.0330    14.2684     8.6898     7.4122     1.1766    12.4261 
   H 112    6.3875     6.7961     6.0379     2.9340     8.5670     4.7496 
   H 113    5.8898    14.1780     6.7961     9.4297     2.9340    13.0341 
   H 114    9.0736    10.9045     9.1529     2.2901     6.6805     8.3430 
   H 115   10.0806    17.2955    10.9044    10.5335     2.2900    15.5670 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    8.4586     0.0000 
   C  51    2.0000     8.5175     0.0000 
   C  52    6.0609     5.4602     4.8524     0.0000 
   C  53    6.9284    13.4603     5.4602     8.5175     0.0000 
   C  54    7.5705     4.6156     6.5332     1.7320    10.1586     0.0000 
   C  55    6.3979    12.0424     4.6156     6.9210     1.7320     8.5175 
   H  56    8.4565     0.8800     8.3083     4.8339    13.0552     3.8281 
   H  57    7.7121     0.8843     7.6775     4.6110    12.5793     3.8954 
   H  58    2.8737     8.8100     0.8800     4.6252     4.8339     6.3504 
   H  59    2.5130     9.3656     0.8842     5.4202     4.6110     7.1372 
   H  60    8.9207     2.4905     8.4040     4.1747    12.6755     2.7402 
   H  61    8.9117     1.7048     8.5804     4.6754    13.0917     3.4116 
   H  62    4.4893     9.3206     2.4905     4.3913     4.1747     6.0838 
   H  63    3.7016     8.7912     1.7048     4.1739     4.6754     5.9033 
   H  64    7.7463     3.4219     7.0005     2.5634    11.0764     1.2166 
   H  65    8.4819     3.1088     7.8067     3.3786    11.8958     1.8742 
   H  66    5.2638    10.9319     3.4219     5.9626     2.5634     7.6230 
   H  67    5.0658    10.1726     3.1088     5.1396     3.3786     6.7942 
   H  68    7.0226     1.6200     7.3182     5.1514    12.5014     4.8336 
   H  69    1.8396     9.8380     1.6199     6.4718     5.1515     8.1461 
   H  70    8.1235     2.7431     8.8176     7.2087    14.1777     6.8710 
   H  71    0.8743     8.0187     2.7431     6.2321     7.8026     7.6219 
   H  72    9.7474     3.1102    10.3770     8.3148    15.6831     7.6859 
   H  73   10.3060     3.8982    11.0293     9.1029    16.3746     8.4822 
   H  74    7.5134     3.8982     8.4783     7.6384    13.9229     7.5787 
   H  75    7.6602     3.1102     8.4468     7.1578    13.8465     6.9626 
   H  76    1.4156     7.5340     3.1102     6.1161     8.3148     7.4157 
   H  77    2.1829     7.3378     3.8982     6.5341     9.1029     7.7089 
   H  78    2.1829    10.1787     3.8982     8.2425     7.6384     9.7303 
   H  79    1.4155     9.6485     3.1102     7.4725     7.1579     8.9849 
   H  80   10.5506     4.6340    11.3967     9.7318    16.7909     9.1846 
   H  81   10.4445     5.1958    11.4201    10.0906    16.8540     9.6600 
   H  82    8.5296     5.1958     9.6997     9.1607    15.1599     9.0951 
   H  83    7.8455     4.6340     8.9510     8.3780    14.4102     8.3574 
   H  84    2.8114     7.6262     4.6340     7.2510     9.7318     8.3591 
   H  85    3.2658     8.2868     5.1958     8.0423    10.0906     9.1555 
   H  86    3.2658    10.2471     5.1958     9.1164     9.1607    10.4671 
   H  87    2.8114    10.3886     4.6340     8.8217     8.3780    10.2531 
   H  88   10.0092     5.4895    11.0944    10.1044    16.5489     9.8072 
   H  89    9.3142     5.4895    10.4716     9.7715    15.9317     9.6054 
   H  90    3.4978     9.0708     5.4895     8.6849    10.1044     9.8568 
   H  91    3.4978     9.7832     5.4895     9.0687     9.7715    10.3282 
   H  92    7.0912     3.8175     6.2756     1.8500    10.3464     0.9341 
   H  93    6.9457    12.9455     5.2881     7.8535     0.9341     9.4512 
   H  94    7.1019     2.2901     7.6600     6.0209    12.9808     5.8136 
   H  95    1.4157     9.8441     2.2900     7.0070     6.0210     8.6193 
   H  96    8.2167     0.6200     8.1466     4.8802    12.9852     3.9961 
   H  97    9.0247     0.6200     9.0114     5.6971    13.8598     4.6801 
   H  98    8.7379     0.6201     8.9162     6.0483    13.9468     5.2352 
   H  99    2.5558     8.9162     0.6200     4.9106     4.8802     6.6268 
   H 100    2.3716     8.0411     0.6201     4.2327     5.6972     5.9169 
   H 101    1.4955     8.1466     0.6201     4.8731     6.0483     6.4978 
   H 102    5.5771     5.1536     4.5135     0.6200     8.5448     2.0295 
   H 103    5.6246     5.9320     4.3051     0.6200     7.9086     2.3451 
   H 104    6.5032    13.3357     5.1535     8.5352     0.6200    10.2094 
   H 105    7.3000    14.0335     5.9320     9.1279     0.6200    10.7741 
   H 106    7.5522     5.2275     6.3689     1.5200     9.7141     0.6200 
   H 107    8.1890     4.7609     7.1254     2.2900    10.5909     0.6200 
   H 108    7.6392     4.0060     6.7506     2.1115    10.6206     0.6201 
   H 109    6.9856    12.6168     5.2274     7.4399     1.5201     9.0041 
   H 110    6.6298    11.8176     4.7609     6.5892     2.2901     8.1367 
   H 111    5.8167    11.4726     4.0060     6.4199     2.1115     8.0492 
   H 112    4.5086     4.0996     4.4243     3.1100     9.5528     3.8285 
   H 113    4.7496    12.6149     4.0996     8.5548     3.1100    10.2867 
   H 114    6.4787     6.8366     4.9098     1.4158     7.6281     2.6200 
   H 115    8.3430    14.6446     6.8365     9.5349     1.4157    11.1096 

              C  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   C  55    0.0000 
   H  56   11.5792     0.0000 
   H  57   11.1582     0.8298     0.0000 
   H  58    3.8281     8.5175     7.9463     0.0000 
   H  59    3.8954     9.1284     8.5174     0.8297     0.0000 
   H  60   11.0951     1.6169     2.2129     8.4459     9.1491     0.0000 
   H  61   11.5553     0.8704     1.6170     8.7045     9.3657     0.8297 
   H  62    2.7402     8.8878     8.4370     1.6169     2.2129     8.5175 
   H  63    3.4116     8.4168     7.9125     0.8704     1.6169     8.1819 
   H  64    9.4840     2.6163     2.7508     6.9597     7.6974     1.6170 
   H  65   10.2937     2.2380     2.6163     7.7834     8.5152     0.8704 
   H  66    1.2166    10.5047    10.0488     2.6163     2.7508    10.1138 
   H  67    1.8742     9.7228     9.2885     2.2380     2.6163     9.2979 
   H  68   11.2011     2.1113     1.3384     7.7255     8.1919     3.5412 
   H  69    4.8336     9.7122     9.0315     2.1112     1.3384     9.9287 
   H  70   12.9848     3.5847     3.0843     9.3472     9.7017     5.1952 
   H  71    7.2448     8.0994     7.3220     3.6221     3.3503     8.7111 
   H  72   14.4309     3.9750     3.7961    10.8675    11.2607     5.5350 
   H  73   15.1514     4.7567     4.5931    11.5485    11.9134     6.2995 
   H  74   12.8565     4.6780     4.0485     9.1030     9.3521     6.2463 
   H  75   12.7012     3.9063     3.3127     9.0127     9.3292     5.4908 
   H  76    7.6859     7.6547     6.8638     3.9750     3.7960     8.3427 
   H  77    8.4822     7.5485     6.7348     4.7567     4.5931     8.3789 
   H  78    7.5787    10.2957     9.5086     4.6780     4.0485    10.9226 
   H  79    6.9626     9.7152     8.9447     3.9063     3.3127    10.2686 
   H  80   15.6185     5.5019     5.2892    11.9572    12.2789     7.0615 
   H  81   15.7450     6.0742     5.7786    12.0254    12.2963     7.6637 
   H  82   14.1767     6.0294     5.4732    10.3796    10.5560     7.6319 
   H  83   13.4038     5.4340     4.8238     9.6161     9.8133     7.0141 
   H  84    9.1846     7.9159     7.0905     5.5019     5.2892     8.8559 
   H  85    9.6600     8.6184     7.7898     6.0742     5.7786     9.6064 
   H  86    9.0951    10.4912     9.6735     6.0294     5.4732    11.3194 
   H  87    8.3574    10.5680     9.7638     5.4340     4.8238    11.2926 
   H  88   15.5016     6.3676     5.9790    11.7384    11.9618     7.9793 
   H  89   14.9316     6.3519     5.8718    11.1427    11.3307     7.9680 
   H  90    9.8072     9.4019     8.5736     6.3676     5.9790    10.3774 
   H  91    9.6054    10.0811     9.2557     6.3519     5.8718    10.9973 
   H  92    8.7664     3.0925     3.0434     6.2183     6.9611     2.3302 
   H  93    0.9340    12.4951    12.0615     4.5608     4.4994    12.0271 
   H  94   11.7643     2.9698     2.2755     8.1575     8.5437     4.4873 
   H  95    5.8136     9.8076     9.0804     2.9697     2.2755    10.1821 
   H  96   11.5377     0.3816     0.5106     8.3918     8.9793     1.9609 
   H  97   12.4053     0.8681     1.3358     9.2665     9.8483     2.2728 
   H  98   12.5575     1.4738     1.4395     9.2510     9.7760     3.0543 
   H  99    3.9961     8.6583     8.0615     0.3816     0.5105     8.6507 
   H 100    4.6802     7.7932     7.1884     0.8682     1.3358     7.8305 
   H 101    5.2352     7.9913     7.3258     1.4738     1.4394     8.1968 
   H 102    7.0071     4.6000     4.2824     4.3893     5.1514     4.1484 
   H 103    6.3256     5.3501     5.0660     4.0327     4.8369     4.7719 
   H 104    2.0295    12.9672    12.4593     4.5999     4.2824    12.6636 
   H 105    2.3451    13.6411    13.1541     5.3501     5.0661    13.2815 
   H 106    8.0492     4.4464     4.4926     6.1075     6.9141     3.3385 
   H 107    8.9252     3.9255     4.1174     6.9144     7.7100     2.6289 
   H 108    9.0042     3.2103     3.3066     6.6425     7.4055     2.1541 
   H 109    0.6199    12.1381    11.7326     4.4464     4.4926    11.6138 
   H 110    0.6201    11.3183    10.9342     3.9255     4.1174    10.7599 
   H 111    0.6201    11.0266    10.5887     3.2103     3.3066    10.5872 
   H 112    8.2821     3.9741     3.2797     4.7808     5.2830     4.4618 
   H 113    3.8285    12.4027    11.7770     3.9741     3.2798    12.4142 
   H 114    5.9498     6.1687     6.0015     4.4401     5.2698     5.3247 
   H 115    2.6199    14.1946    13.7607     6.1687     6.0015    13.7097 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    8.9180     0.0000 
   H  63    8.5175     0.8297     0.0000 
   H  64    2.2129     6.9308     6.6352     0.0000 
   H  65    1.6170     7.7563     7.4649     0.8297     0.0000 
   H  66   10.5292     1.6170     2.2129     8.5175     9.3390     0.0000 
   H  67    9.7263     0.8704     1.6170     7.6978     8.5175     0.8297 
   H  68    2.9471     8.4614     7.8389     3.8173     3.8543    10.0376 
   H  69   10.0507     3.5412     2.9471     8.5723     9.3675     3.8173 
   H  70    4.4412    10.2635     9.5802     5.7968     5.6964    11.7932 
   H  71    8.6232     5.2185     4.4064     7.6593     8.3492     6.0942 
   H  72    4.7099    11.6948    11.0464     6.5142     6.2130    13.2549 
   H  73    5.4714    12.4200    11.7565     7.3083     6.9940    13.9682 
   H  74    5.5483    10.1895     9.4499     6.6094     6.6400    11.6456 
   H  75    4.7751     9.9974     9.2902     5.9442     5.9226    11.5004 
   H  76    8.2122     5.5350     4.7099     7.3670     8.0263     6.5142 
   H  77    8.1703     6.2995     5.4714     7.5372     8.1422     7.3083 
   H  78   10.8334     6.2463     5.5483     9.8410    10.5466     6.6094 
   H  79   10.2171     5.4908     4.7751     9.1380     9.8604     5.9442 
   H  80    6.2354    12.8996    12.2115     8.0247     7.7396    14.4242 
   H  81    6.8456    13.0491    12.3335     8.5292     8.3015    14.5403 
   H  82    6.8906    11.5524    10.7889     8.1022     8.0864    12.9609 
   H  83    6.3029    10.7689    10.0103     7.3939     7.4213    12.1888 
   H  84    8.5869     7.0615     6.2354     8.1137     8.6786     8.0247 
   H  85    9.3116     7.6637     6.8456     8.8979     9.4509     8.5292 
   H  86   11.1201     7.6319     6.8906    10.4116    11.0511     8.1022 
   H  87   11.1510     7.0141     6.3029    10.2892    10.9661     7.3939 
   H  88    7.1783    12.8353    12.0959     8.7178     8.5613    14.2899 
   H  89    7.1942    12.2937    11.5373     8.5660     8.4848    13.7166 
   H  90   10.0917     7.9793     7.1783     9.6382    10.2064     8.7179 
   H  91   10.7472     7.9680     7.1942    10.1834    10.7842     8.5660 
   H  92    2.8383     6.1938     5.8904     0.7451     1.5746     7.7855 
   H  93   12.4821     3.6268     4.2440    10.4168    11.2271     2.0340 
   H  94    3.8345     9.0383     8.3645     4.8157     4.8450    10.5770 
   H  95   10.2242     4.4873     3.8344     8.9221     9.6886     4.8157 
   H  96    1.2472     8.8290     8.3288     2.8021     2.5143    10.4443 
   H  97    1.4435     9.7010     9.2051     3.4644     3.0111    11.3169 
   H  98    2.2420     9.8269     9.2721     4.0418     3.7118    11.4324 
   H  99    8.8791     1.9609     1.2472     7.1914     8.0104     2.8021 
   H 100    8.0329     2.2728     1.4435     6.4053     7.2161     3.4645 
   H 101    8.3173     3.0543     2.2420     6.8606     7.6479     4.0418 
   H 102    4.5514     4.3755     4.0445     2.5913     3.4208     5.9814 
   H 103    5.2426     3.7736     3.5582     3.1678     3.9883     5.3507 
   H 104   13.0448     4.1483     4.5513    11.0791    11.9044     2.5912 
   H 105   13.6896     4.7719     5.2426    11.6849    12.5056     3.1678 
   H 106    4.0269     5.7014     5.5931     1.8366     2.4686     7.2014 
   H 107    3.3853     6.5681     6.4340     1.3680     1.7719     8.0763 
   H 108    2.7983     6.5028     6.2597     0.5966     1.3038     8.0702 
   H 109   12.0931     3.3384     4.0268     9.9990    10.8020     1.8366 
   H 110   11.2525     2.6288     3.3852     9.1439     9.9428     1.3680 
   H 111   11.0260     2.1541     2.7983     8.9822     9.7982     0.5966 
   H 112    4.4038     5.5498     4.8982     3.5301     4.1450     7.1049 
   H 113   12.6448     4.4618     4.4038    10.9334    11.7576     3.5301 
   H 114    5.9193     3.7207     3.7731     3.7217     4.4742     5.1448 
   H 115   14.1751     5.3246     5.9192    12.0966    12.9026     3.7217 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    9.3304     0.0000 
   H  69    3.8543     8.5174     0.0000 
   H  70   11.1330     2.0699     9.8043     0.0000 
   H  71    5.8484     6.5158     2.7014     7.4569     0.0000 
   H  72   12.5650     3.2553    11.4114     1.6309     9.0873     0.0000 
   H  73   13.2904     4.0149    12.0076     2.2128     9.6125     0.7971 
   H  74   11.0474     2.7987     9.2808     1.3135     6.7682     2.6463 
   H  75   10.8638     2.1323     9.3721     0.5870     6.9686     2.1562 
   H  76    6.2130     6.0057     3.2552     6.8866     0.5869     8.5175 
   H  77    6.9940     5.7576     4.0148     6.4204     1.3134     8.0463 
   H  78    6.6400     8.6387     2.7987     9.3709     2.2129    10.9943 
   H  79    5.9226     8.1456     2.1323     9.0245     1.6309    10.6550 
   H  80   13.7689     4.5963    12.2943     2.6367     9.8193     1.5279 
   H  81   13.9142     4.9408    12.2249     2.8867     9.6781     2.1653 
   H  82   12.3995     4.2850    10.3472     2.4531     7.7232     3.0558 
   H  83   11.6186     3.5832     9.6489     1.9445     7.0588     2.9499 
   H  84    7.7396     6.0162     4.5962     6.4277     1.9445     8.0300 
   H  85    8.3015     6.6686     4.9408     6.9055     2.4531     8.4749 
   H  86    8.0864     8.6459     4.2850     9.0389     2.8867    10.6209 
   H  87    7.4213     8.8131     3.5832     9.3759     2.6368    10.9823 
   H  88   13.6936     5.0008    11.8141     2.9379     9.2170     2.6464 
   H  89   13.1447     4.7719    11.1313     2.7884     8.5075     2.9532 
   H  90    8.5613     7.4522     5.0008     7.6455     2.7884     9.1982 
   H  91    8.4848     8.1689     4.7719     8.4279     2.9379     9.9879 
   H  92    6.9684     3.9125     7.8570     5.9614     7.0506     6.8385 
   H  93    2.7742    12.0711     5.2637    13.8223     7.8108    15.2887 
   H  94    9.9083     1.0000     8.7205     1.2347     6.4958     2.7170 
   H  95    4.8450     8.4289     1.0000     9.5323     2.1302    11.1582 
   H  96    9.6733     1.7346     9.5187     3.2349     7.8319     3.7228 
   H  97   10.5431     2.2400    10.3659     3.1864     8.6050     3.2725 
   H  98   10.6846     1.7346    10.1852     2.3136     8.2479     2.5013 
   H  99    2.5143     7.7786     1.7345     9.3411     3.3362    10.8827 
   H 100    3.0112     6.9048     2.2400     8.4915     3.0000    10.0221 
   H 101    3.7118     6.8829     1.7345     8.3074     2.1649     9.8843 
   H 102    5.1753     4.6952     6.1215     6.7316     5.6968     7.9047 
   H 103    4.5300     5.4898     5.9244     7.5205     5.8631     8.7017 
   H 104    3.4207    12.3171     4.6952    13.9382     7.3766    15.4669 
   H 105    3.9883    13.0489     5.4899    14.6965     8.1734    16.2151 
   H 106    6.3718     5.3823     7.9888     7.4342     7.6745     8.2873 
   H 107    7.2467     5.1664     8.7414     7.1624     8.2413     7.8653 
   H 108    7.2451     4.3042     8.3465     6.3184     7.6195     7.0876 
   H 109    2.4686    11.7987     5.3823    13.5942     7.8380    15.0332 
   H 110    1.7718    11.0483     5.1664    12.8828     7.4557    14.2938 
   H 111    1.3038    10.6058     4.3042    12.3763     6.6564    13.8300 
   H 112    6.4202     2.9501     5.7521     4.7234     4.2497     6.1502 
   H 113    4.1450    11.3761     2.9502    12.7404     5.5737    14.3392 
   H 114    4.3192     6.5665     6.4886     8.6213     6.8227     9.7265 
   H 115    4.4741    13.7560     6.5665    15.4832     9.2170    16.9644 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    2.9532     0.0000 
   H  75    2.6463     0.7971     0.0000 
   H  76    9.0346     6.1829     6.3925     0.0000 
   H  77    8.5175     5.6131     5.8972     0.7971     0.0000 
   H  78   11.4470     8.5175     8.8415     2.6463     2.9532     0.0000 
   H  79   11.1500     8.2579     8.5174     2.1561     2.6462     0.7971 
   H  80    0.7847     3.0557     2.9499     9.2350     8.6675    11.5590 
   H  81    1.5279     2.9499     3.0558     9.0912     8.4767    11.3131 
   H  82    2.9499     1.5279     2.1653     7.1390     6.4722     9.2350 
   H  83    3.0557     0.7847     1.5279     6.4722     5.8381     8.6675 
   H  84    8.4381     5.4918     5.8749     1.5279     0.7847     3.0557 
   H  85    8.8267     5.8749     6.3356     2.1653     1.5279     2.9499 
   H  86   10.9822     8.0299     8.4748     3.0557     2.9498     1.5279 
   H  87   11.3880     8.4381     8.8267     2.9499     3.0557     0.7847 
   H  88    2.1562     2.6463     2.9532     8.6310     7.9812    10.7618 
   H  89    2.6463     2.1562     2.6464     7.9235     7.2541    10.0016 
   H  90    9.5233     6.5791     7.0706     2.6463     2.1561     2.6464 
   H  91   10.3189     7.3731     7.8553     2.9532     2.6463     2.1562 
   H  92    7.6355     6.6465     6.0375     6.7908     7.0150     9.2113 
   H  93   16.0006    13.6496    13.5222     8.2863     9.0827     7.9089 
   H  94    3.3947     1.7992     1.1541     5.9459     5.5727     8.5165 
   H  95   11.7084     8.8903     9.0621     2.7169     3.3946     1.7992 
   H  96    4.5133     4.3057     3.5387     7.3744     7.2423    10.0191 
   H  97    4.0288     4.4048     3.6089     8.1283     7.9467    10.7743 
   H  98    3.2848     3.5526     2.7556     7.7402     7.4836    10.3729 
   H  99   11.5492     9.0438     8.9868     3.7228     4.5133     4.3057 
   H 100   10.6961     8.2350     8.1502     3.2724     4.0288     4.4049 
   H 101   10.5201     7.9209     7.9185     2.5013     3.2848     3.5526 
   H 102    8.6852     7.0997     6.6491     5.5531     5.9451     7.7511 
   H 103    9.4822     7.8571     7.4261     5.7969     6.2734     7.8065 
   H 104   16.1436    13.6318    13.5875     7.9046     8.6852     7.0996 
   H 105   16.8986    14.4091    14.3535     8.7017     9.4822     7.8571 
   H 106    9.0841     8.0968     7.5030     7.5137     7.8649     9.7292 
   H 107    8.6570     7.9469     7.2976     8.0317     8.3155    10.3499 
   H 108    7.8830     7.0768     6.4365     7.3687     7.6003     9.7707 
   H 109   15.7569    13.4742    13.3146     8.2872     9.0840     8.0968 
   H 110   15.0277    12.8172    12.6242     7.8653     8.6570     7.9469 
   H 111   14.5470    12.2390    12.0884     7.0876     7.8830     7.0768 
   H 112    6.8703     4.8089     4.4997     3.8901     4.0085     6.4619 
   H 113   14.9476    12.2308    12.3168     6.1502     6.8703     4.8089 
   H 114   10.5159     9.0197     8.5594     6.8200     7.3519     8.6362 
   H 115   17.6695    15.2715    15.1696     9.7264    10.5158     9.0196 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80   11.3130     0.0000 
   H  81   11.1189     0.7971     0.0000 
   H  82    9.0911     2.6463     2.1562     0.0000 
   H  83    8.4766     2.9532     2.6463     0.7971     0.0000 
   H  84    2.9498     8.5175     8.2580     6.1829     5.6131     0.0000 
   H  85    3.0557     8.8415     8.5175     6.3925     5.8972     0.7971 
   H  86    2.1653    10.9942    10.6550     8.5174     8.0462     2.6462 
   H  87    1.5279    11.4470    11.1501     9.0346     8.5175     2.9532 
   H  88   10.6087     1.5278     0.7847     1.5278     2.1652     7.7086 
   H  89    9.8689     2.1652     1.5278     0.7847     1.5278     6.9531 
   H  90    2.9532     9.5048     9.1451     7.0013     6.5522     1.5278 
   H  91    2.6463    10.3018     9.9390     7.7930     7.3491     2.1652 
   H  92    8.4931     8.3216     8.7734     8.1645     7.4245     7.6286 
   H  93    7.3554    16.4513    16.5561    14.9402    14.1752     9.7550 
   H  94    8.1016     3.8679     4.1069     3.2888     2.5834     5.7035 
   H  95    1.1541    11.9367    11.8069     9.8498     9.1889     3.8679 
   H  96    9.4539     5.2431     5.7885     5.6718     5.0655     7.5901 
   H  97   10.2331     4.7954     5.4198     5.6293     5.1153     8.2434 
   H  98    9.8782     4.0280     4.6101     4.7529     4.2492     7.7121 
   H  99    3.5386    11.9359    11.9789    10.2871     9.5327     5.2431 
   H 100    3.6089    11.0965    11.1589     9.5134     8.7488     4.7954 
   H 101    2.7555    10.8660    10.8678     9.1166     8.3748     4.0280 
   H 102    6.9925     9.2905     9.6182     8.6160     7.8286     6.6531 
   H 103    7.0259    10.0857    10.4072     9.3668     8.5758     7.0146 
   H 104    6.6491    16.5366    16.5730    14.8343    14.0949     9.2905 
   H 105    7.4261    17.3013    17.3475    15.6214    14.8793    10.0857 
   H 106    8.9668     9.7802    10.2429     9.6194     8.8708     8.5456 
   H 107    9.6037     9.3811     9.8946     9.4496     8.7301     8.9581 
   H 108    9.0456     8.5924     9.0820     8.5835     7.8593     8.2152 
   H 109    7.5030    16.2288    16.3600    14.7963    14.0231     9.7802 
   H 110    7.2976    15.5195    15.6769    14.1712    13.3904     9.3810 
   H 111    6.4365    15.0088    15.1304    13.5569    12.7844     8.5924 
   H 112    5.8213     7.3598     7.5528     6.2823     5.4855     4.5904 
   H 113    4.4998    15.2433    15.1739    13.2791    12.5904     7.3598 
   H 114    7.8424    11.1474    11.5045    10.5363     9.7486     8.1098 
   H 115    8.5594    18.1067    18.1921    16.5312    15.7753    11.1473 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    2.1561     0.0000 
   H  87    2.6463     0.7971     0.0000 
   H  88    7.9179    10.0371    10.5612     0.0000 
   H  89    7.1401     9.2517     9.7855     0.7970     0.0000 
   H  90    0.7846     1.5278     2.1653     8.5174     7.7299     0.0000 
   H  91    1.5278     0.7846     1.5278     9.3066     8.5175     0.7971 
   H  92    8.4208     9.8452     9.6868     8.8992     8.6824     9.1434 
   H  93   10.1789     9.4366     8.6727    16.2904    15.7023    10.2641 
   H  94    6.2789     8.3490     8.6027     4.0838     3.8002     7.0502 
   H  95    4.1068     3.2888     2.5835    11.3465    10.6337     4.0838 
   H  96    8.2835    10.1789    10.2734     6.0535     6.0126     9.0677 
   H  97    8.9062    10.8613    10.9949     5.7867     5.8601     9.6903 
   H  98    8.3363    10.3519    10.5390     4.9388     4.9886     9.1160 
   H  99    5.7885     5.6718     5.0655    11.6688    11.0561     6.0535 
   H 100    5.4198     5.6293     5.1154    10.8702    10.2756     5.7867 
   H 101    4.6101     4.7529     4.2492    10.5250     9.8914     4.9388 
   H 102    7.4464     8.5736     8.3066     9.6015     9.2431     8.0993 
   H 103    7.7962     8.7487     8.4137    10.3793    10.0063     8.4067 
   H 104    9.6181     8.6160     7.8285    16.2442    15.6105     9.6015 
   H 105   10.4072     9.3668     8.5758    17.0260    16.3966    10.3793 
   H 106    9.3424    10.5465    10.2873    10.3721    10.1490    10.0206 
   H 107    9.7537    11.0842    10.8729    10.0856     9.9266    10.4605 
   H 108    9.0073    10.4239    10.2563     9.2493     9.0716     9.7298 
   H 109   10.2429     9.6194     8.8708    16.1195    15.5509    10.3721 
   H 110    9.8946     9.4496     8.7301    15.4632    14.9164    10.0856 
   H 111    9.0820     8.5835     7.8593    14.8837    14.3122     9.2493 
   H 112    5.3796     6.9061     6.8381     7.4153     6.9634     6.1116 
   H 113    7.5528     6.2823     5.4855    14.7553    14.0638     7.4154 
   H 114    8.8797     9.6871     9.2899    11.5094    11.1615     9.4568 
   H 115   11.5045    10.5363     9.7485    17.9052    17.2997    11.5094 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    9.6551     0.0000 
   H  93    9.9985     9.6980     0.0000 
   H  94    7.8039     4.8865    12.6083     0.0000 
   H  95    3.8001     8.2342     6.2021     8.5174     0.0000 
   H  96    9.7550     3.2062    12.4475     2.5889     9.5812     0.0000 
   H  97   10.4014     3.9599    13.3171     2.8736    10.4015     0.8768 
   H  98    9.8503     4.4313    13.4536     2.1342    10.1382     1.2400 
   H  99    6.0126     6.4541     4.6781     8.1670     2.5889     8.5175 
   H 100    5.8602     5.6760     5.4269     7.3086     2.8736     7.6470 
   H 101    4.9886     6.1546     5.9002     7.1708     2.1341     7.8073 
   H 102    8.5015     1.8463     7.9321     5.5256     6.5924     4.6007 
   H 103    8.7463     2.4418     7.2566     6.3094     6.5015     5.3693 
   H 104    9.2431    10.3418     1.4255    12.7553     5.5256    12.8795 
   H 105   10.0063    10.9533     1.4964    13.5072     6.3095    13.5652 
   H 106   10.4530     1.4730     8.9808     6.3502     8.5251     4.6087 
   H 107   10.9394     1.4035     9.8564     6.1608     9.2291     4.1439 
   H 108   10.2394     0.5866     9.9381     5.2952     8.7565     3.3861 
   H 109   10.1490     9.2892     0.5866    12.3720     6.3502    12.1050 
   H 110    9.9266     8.4392     1.4035    11.6545     6.1608    11.2958 
   H 111    9.0716     8.2570     1.4730    11.1578     5.2952    10.9760 
   H 112    6.6547     3.0456     9.1388     3.4928     5.8381     3.7674 
   H 113    6.9634    10.1914     3.6982    11.6366     3.4928    12.2456 
   H 114    9.7455     3.0937     6.8798     7.4278     7.1872     6.2442 
   H 115   11.1615    11.3824     1.7000    14.2752     7.4278    14.1475 

              H  97      H  98      H  99      H 100      H 101      H 102
              ------------------------------------------------------------------
   H  97    0.0000 
   H  98    0.8769     0.0000 
   H  99    9.3891     9.3391     0.0000 
   H 100    8.5174     8.4622     0.8769     0.0000 
   H 101    8.6616     8.5175     1.2400     0.8769     0.0000 
   H 102    5.4475     5.7202     4.6417     3.9006     4.4685     0.0000 
   H 103    6.2056     6.5052     4.3291     3.6855     4.3700     0.7970 
   H 104   13.7560    13.8047     4.6006     5.4475     5.7202     8.5174 
   H 105   14.4407    14.5133     5.3693     6.2057     6.5052     9.1461 
   H 106    5.2997     5.8466     6.4065     5.7489     6.3917     1.9808 
   H 107    4.7449     5.3787     7.2002     6.5074     7.1042     2.6367 
   H 108    4.0606     4.6260     6.8960     6.1431     6.6601     2.2546 
   H 109   12.9698    13.1380     4.6086     5.2997     5.8466     7.5529 
   H 110   12.1563    12.3485     4.1438     4.7449     5.3787     6.7236 
   H 111   11.8463    11.9808     3.3861     4.0606     4.6260     6.4746 
   H 112    4.6148     4.4932     4.8505     3.9739     4.0485     2.5003 
   H 113   13.1109    13.0032     3.7674     4.6149     4.4932     8.3573 
   H 114    7.0365     7.4335     4.7878     4.3136     5.1048     1.9203 
   H 115   15.0170    15.1509     6.2441     7.0365     7.4335     9.6270 

              H 103      H 104      H 105      H 106      H 107      H 108
              ------------------------------------------------------------------
   H 103    0.0000 
   H 104    7.9193     0.0000 
   H 105    8.5175     0.7971     0.0000 
   H 106    2.0774     9.7925    10.3322     0.0000 
   H 107    2.8866    10.6673    11.2090     0.8768     0.0000 
   H 108    2.7298    10.6461    11.2329     1.2401     0.8769     0.0000 
   H 109    6.8536     1.9808     2.0775     8.5174     9.3906     9.5063 
   H 110    6.0099     2.6367     2.8867     7.6450     8.5174     8.6448 
   H 111    5.8157     2.2545     2.7298     7.6026     8.4794     8.5175 
   H 112    3.1646     9.3677    10.0988     4.1103     4.4059     3.6315 
   H 113    7.9461     2.5003     3.1646     9.9956    10.8304    10.6062 
   H 114    1.2046     7.7323     8.2475     2.1060     2.9788     3.1722 
   H 115    8.9429     1.9203     1.2046    10.6231    11.4960    11.6088 

              H 109      H 110      H 111      H 112      H 113      H 114
              ------------------------------------------------------------------
   H 109    0.0000 
   H 110    0.8768     0.0000 
   H 111    1.2400     0.8769     0.0000 
   H 112    8.8867     8.1622     7.6799     0.0000 
   H 113    4.1103     4.4060     3.6315     8.5175     0.0000 
   H 114    6.4119     5.5391     5.5186     4.3669     8.1374     0.0000 
   H 115    2.1060     2.9788     3.1721    10.8174     4.3669     8.5174 

              H 115
              -----------
   H 115    0.0000 



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


BOND ANGLES
  52    2  114   C3   S3   HC    119.999
  53    3  115   C3   S3   HC    120.002
  32    6  112   C2   O3   HO    120.000
  33    7  113   C2   O3   HO    120.006
  18   14   24   C3  Nam   C3    108.001
  18   14   34   C3  Nam   C2    126.000
  24   14   34   C3  Nam   C2    125.999
  19   15   25   C3  Nam   C3    108.001
  19   15   35   C3  Nam   C2    125.998
  25   15   35   C3  Nam   C2    126.000
  28   16   48   C3  Nam   C2    120.001
  28   16   94   C3  Nam   HC    119.997
  48   16   94   C2  Nam   HC    120.002
  29   17   49   C3  Nam   C2    120.001
  29   17   95   C3  Nam   HC    120.002
  49   17   95   C2  Nam   HC    119.998
  14   18   20  Nam   C3   C3    108.000
  14   18   26  Nam   C3   C2    162.000
  14   18   32  Nam   C3   C2     90.005
  20   18   26   C3   C3   C2     90.000
  20   18   32   C3   C3   C2    161.994
  26   18   32   C2   C3   C2     71.994
  15   19   21  Nam   C3   C3    108.000
  15   19   27  Nam   C3   C2    162.000
  15   19   33  Nam   C3   C2     90.004
  21   19   27   C3   C3   C2     90.000
  21   19   33   C3   C3   C2    161.996
  27   19   33   C2   C3   C2     71.996
  18   20   22   C3   C3   C3    108.006
  18   20   56   C3   C3   HC    167.992
  18   20   57   C3   C3   HC     84.002
  22   20   56   C3   C3   HC     84.002
  22   20   57   C3   C3   HC    167.993
  56   20   57   HC   C3   HC     83.991
  19   21   23   C3   C3   C3    108.000
  19   21   58   C3   C3   HC    167.990
  19   21   59   C3   C3   HC     84.002
  23   21   58   C3   C3   HC     84.009
  23   21   59   C3   C3   HC    167.998
  58   21   59   HC   C3   HC     83.989
  20   22   24   C3   C3   C3    107.992
  20   22   60   C3   C3   HC    168.004
  20   22   61   C3   C3   HC     84.004
  24   22   60   C3   C3   HC     84.004
  24   22   61   C3   C3   HC    168.004
  60   22   61   HC   C3   HC     84.000
  21   23   25   C3   C3   C3    108.001
  21   23   62   C3   C3   HC    167.998
  21   23   63   C3   C3   HC     83.998
  25   23   62   C3   C3   HC     84.000
  25   23   63   C3   C3   HC    168.001
  62   23   63   HC   C3   HC     84.000
  14   24   22  Nam   C3   C3    108.001
  14   24   64  Nam   C3   HC     84.002
  14   24   65  Nam   C3   HC    168.007
  22   24   64   C3   C3   HC    167.997
  22   24   65   C3   C3   HC     83.992
  64   24   65   HC   C3   HC     84.005
  15   25   23  Nam   C3   C3    107.997
  15   25   66  Nam   C3   HC     83.995
  15   25   67  Nam   C3   HC    168.000
  23   25   66   C3   C3   HC    168.007
  23   25   67   C3   C3   HC     84.002
  66   25   67   HC   C3   HC     84.005
   4   26   18   O2   C2   C3    150.002
   4   26   28   O2   C2   C3     90.000
  18   26   28   C3   C2   C3    119.998
   5   27   19   O2   C2   C3    150.002
   5   27   29   O2   C2   C3     89.997
  19   27   29   C3   C2   C3    120.001
  16   28   26  Nam   C3   C2    119.998
  16   28   50  Nam   C3   C3    120.001
  16   28   68  Nam   C3   HC     60.003
  26   28   50   C2   C3   C3    120.001
  26   28   68   C2   C3   HC     59.995
  50   28   68   C3   C3   HC    179.974
  17   29   27  Nam   C3   C2    120.001
  17   29   51  Nam   C3   C3    120.001
  17   29   69  Nam   C3   HC     59.998
  27   29   51   C2   C3   C3    119.999
  27   29   69   C2   C3   HC     60.002
  51   29   69   C3   C3   HC    179.974
  36   30   37   C3   C3   C3    119.999
  36   30   48   C3   C3   C2    120.001
  36   30   70   C3   C3   HC    179.974
  37   30   48   C3   C3   C2    120.001
  37   30   70   C3   C3   HC     60.002
  48   30   70   C2   C3   HC     59.998
  38   31   39   C3   C3   C3    120.001
  38   31   49   C3   C3   C2    119.998
  38   31   71   C3   C3   HC     59.995
  39   31   49   C3   C3   C2    120.001
  39   31   71   C3   C3   HC    179.974
  49   31   71   C2   C3   HC     60.003
   6   32    8   O3   C2   O2     89.999
   6   32   18   O3   C2   C3    149.996
   8   32   18   O2   C2   C3    120.005
   7   33    9   O3   C2   O2     90.000
   7   33   19   O3   C2   C3    149.996
   9   33   19   O2   C2   C3    120.004
  10   34   14   O2   C2  Nam    120.003
  10   34   46   O2   C2   C3    119.998
  14   34   46  Nam   C2   C3    119.999
  11   35   15   O2   C2  Nam    120.001
  11   35   47   O2   C2   C3    120.002
  15   35   47  Nam   C2   C3    119.997
  30   36   40   C3   C3   C3    120.001
  30   36   72   C3   C3   HC     80.004
  30   36   73   C3   C3   HC    160.002
  40   36   72   C3   C3   HC    159.996
  40   36   73   C3   C3   HC     79.997
  72   36   73   HC   C3   HC     79.999
  30   37   41   C3   C3   C3    120.001
  30   37   74   C3   C3   HC    160.002
  30   37   75   C3   C3   HC     80.004
  41   37   74   C3   C3   HC     79.997
  41   37   75   C3   C3   HC    159.996
  74   37   75   HC   C3   HC     79.999
  31   38   42   C3   C3   C3    119.998
  31   38   76   C3   C3   HC     79.998
  31   38   77   C3   C3   HC    160.007
  42   38   76   C3   C3   HC    160.004
  42   38   77   C3   C3   HC     79.995
  76   38   77   HC   C3   HC     80.009
  31   39   43   C3   C3   C3    120.001
  31   39   78   C3   C3   HC    160.002
  31   39   79   C3   C3   HC     79.995
  43   39   78   C3   C3   HC     79.997
  43   39   79   C3   C3   HC    160.004
  78   39   79   HC   C3   HC     80.007
  36   40   44   C3   C3   C3    120.001
  36   40   80   C3   C3   HC     80.006
  36   40   81   C3   C3   HC    159.999
  44   40   80   C3   C3   HC    159.993
  44   40   81   C3   C3   HC     80.001
  80   40   81   HC   C3   HC     79.993
  37   41   44   C3   C3   C3    120.001
  37   41   82   C3   C3   HC    159.999
  37   41   83   C3   C3   HC     80.006
  44   41   82   C3   C3   HC     80.001
  44   41   83   C3   C3   HC    159.993
  82   41   83   HC   C3   HC     79.993
  38   42   45   C3   C3   C3    119.998
  38   42   84   C3   C3   HC     80.004
  38   42   85   C3   C3   HC    160.007
  45   42   84   C3   C3   HC    159.998
  45   42   85   C3   C3   HC     79.995
  84   42   85   HC   C3   HC     80.003
  39   43   45   C3   C3   C3    120.001
  39   43   86   C3   C3   HC    160.007
  39   43   87   C3   C3   HC     80.006
  45   43   86   C3   C3   HC     79.992
  45   43   87   C3   C3   HC    159.993
  86   43   87   HC   C3   HC     80.001
  40   44   41   C3   C3   C3    119.999
  40   44   88   C3   C3   HC     80.006
  40   44   89   C3   C3   HC    159.996
  41   44   88   C3   C3   HC    159.996
  41   44   89   C3   C3   HC     80.006
  88   44   89   HC   C3   HC     79.990
  42   45   43   C3   C3   C3    120.001
  42   45   90   C3   C3   HC     79.996
  42   45   91   C3   C3   HC    159.993
  43   45   90   C3   C3   HC    160.003
  43   45   91   C3   C3   HC     80.006
  90   45   91   HC   C3   HC     79.997
  34   46   52   C2   C3   C3    119.997
  34   46   54   C2   C3   C3    120.002
  34   46   92   C2   C3   HC     59.999
  52   46   54   C3   C3   C3    120.001
  52   46   92   C3   C3   HC    179.974
  54   46   92   C3   C3   HC     60.003
  35   47   53   C2   C3   C3    119.997
  35   47   55   C2   C3   C3    120.002
  35   47   93   C2   C3   HC    179.974
  53   47   55   C3   C3   C3    120.001
  53   47   93   C3   C3   HC     60.003
  55   47   93   C3   C3   HC     59.998
  12   48   16   O2   C2  Nam    119.999
  12   48   30   O2   C2   C3    120.001
  16   48   30  Nam   C2   C3    120.001
  13   49   17   O2   C2  Nam    120.001
  13   49   31   O2   C2   C3    119.998
  17   49   31  Nam   C2   C3    120.001
  28   50   96   C3   C3   HC     89.999
  28   50   97   C3   C3   HC    179.974
  28   50   98   C3   C3   HC     89.996
  96   50   97   HC   C3   HC     90.000
  96   50   98   HC   C3   HC    179.974
  97   50   98   HC   C3   HC     90.005
  29   51   99   C3   C3   HC     89.999
  29   51  100   C3   C3   HC    179.974
  29   51  101   C3   C3   HC     89.996
  99   51  100   HC   C3   HC     90.005
  99   51  101   HC   C3   HC    179.974
 100   51  101   HC   C3   HC     90.000
   2   52   46   S3   C3   C3    119.998
   2   52  102   S3   C3   HC    159.999
   2   52  103   S3   C3   HC     80.006
  46   52  102   C3   C3   HC     80.002
  46   52  103   C3   C3   HC    159.996
 102   52  103   HC   C3   HC     79.993
   3   53   47   S3   C3   C3    119.998
   3   53  104   S3   C3   HC    160.009
   3   53  105   S3   C3   HC     80.006
  47   53  104   C3   C3   HC     79.993
  47   53  105   C3   C3   HC    159.996
 104   53  105   HC   C3   HC     80.003
  46   54  106   C3   C3   HC     89.995
  46   54  107   C3   C3   HC    179.974
  46   54  108   C3   C3   HC     89.999
 106   54  107   HC   C3   HC     90.000
 106   54  108   HC   C3   HC    179.974
 107   54  108   HC   C3   HC     90.006
  47   55  109   C3   C3   HC     90.002
  47   55  110   C3   C3   HC    179.974
  47   55  111   C3   C3   HC     89.999
 109   55  110   HC   C3   HC     89.999
 109   55  111   HC   C3   HC    179.974
 110   55  111   HC   C3   HC     90.000


TORSION ANGLES
 114    2   52   46    179.974
 114    2   52  102      0.026
 114    2   52  103      0.026
 115    3   53   47    179.974
 115    3   53  104      0.026
 115    3   53  105      0.026
 112    6   32    8      0.026
 112    6   32   18    179.974
 113    7   33    9      0.026
 113    7   33   19    179.974
  24   14   18   20      0.026
  24   14   18   26    179.974
  24   14   18   32    179.974
  34   14   18   20    179.974
  34   14   18   26      0.026
  34   14   18   32      0.026
  18   14   24   22      0.026
  18   14   24   64    179.974
  18   14   24   65    179.974
  34   14   24   22    179.974
  34   14   24   64      0.026
  34   14   24   65      0.026
  18   14   34   10      0.026
  18   14   34   46    179.974
  24   14   34   10    179.974
  24   14   34   46      0.026
  25   15   19   21      0.026
  25   15   19   27    179.974
  25   15   19   33    179.974
  35   15   19   21    179.974
  35   15   19   27      0.026
  35   15   19   33      0.026
  19   15   25   23      0.026
  19   15   25   66    179.974
  19   15   25   67    179.974
  35   15   25   23    179.974
  35   15   25   66      0.026
  35   15   25   67      0.026
  19   15   35   11      0.026
  19   15   35   47    179.974
  25   15   35   11    179.974
  25   15   35   47      0.026
  26   28   16   48    179.974
  26   28   16   94      0.026
  50   28   16   48      0.026
  50   28   16   94    179.974
  68   28   16   48    179.974
  68   28   16   94      0.026
  28   16   48   12      0.026
  28   16   48   30    179.974
  94   16   48   12    179.974
  94   16   48   30      0.026
  27   29   17   49    179.974
  27   29   17   95      0.026
  51   29   17   49      0.026
  51   29   17   95    179.974
  69   29   17   49    179.974
  69   29   17   95      0.026
  29   17   49   13      0.026
  29   17   49   31    179.974
  95   17   49   13    179.974
  95   17   49   31      0.026
  14   18   20   22      0.026
  14   18   20   56    179.974
  14   18   20   57    179.974
  26   18   20   22    179.974
  26   18   20   56      0.026
  26   18   20   57      0.026
  32   18   20   22    179.974
  32   18   20   56      0.026
  32   18   20   57      0.026
  14   18   26    4      0.026
  14   18   26   28    179.974
  20   18   26    4    179.974
  20   18   26   28      0.026
  32   18   26    4      0.026
  32   18   26   28    179.974
  14   18   32    6      0.026
  14   18   32    8    179.974
  20   18   32    6    179.974
  20   18   32    8      0.026
  26   18   32    6    179.974
  26   18   32    8      0.026
  15   19   21   23      0.026
  15   19   21   58    179.974
  15   19   21   59    179.974
  27   19   21   23    179.974
  27   19   21   58      0.026
  27   19   21   59      0.026
  33   19   21   23    179.974
  33   19   21   58      0.026
  33   19   21   59      0.026
  15   19   27    5      0.026
  15   19   27   29    179.974
  21   19   27    5    179.974
  21   19   27   29      0.026
  33   19   27    5      0.026
  33   19   27   29    179.974
  15   19   33    7      0.026
  15   19   33    9    179.974
  21   19   33    7    179.974
  21   19   33    9      0.026
  27   19   33    7    179.974
  27   19   33    9      0.026
  18   20   22   24      0.026
  18   20   22   60    179.974
  18   20   22   61    179.974
  56   20   22   24    179.974
  56   20   22   60      0.026
  56   20   22   61      0.026
  57   20   22   24    179.974
  57   20   22   60      0.026
  57   20   22   61      0.026
  19   21   23   25      0.026
  19   21   23   62    179.974
  19   21   23   63    179.974
  58   21   23   25    179.974
  58   21   23   62      0.026
  58   21   23   63      0.026
  59   21   23   25    179.974
  59   21   23   62      0.026
  59   21   23   63      0.026
  20   22   24   14      0.026
  20   22   24   64    179.974
  20   22   24   65    179.974
  60   22   24   14    179.974
  60   22   24   64      0.026
  60   22   24   65      0.026
  61   22   24   14    179.974
  61   22   24   64      0.026
  61   22   24   65      0.026
  21   23   25   15      0.026
  21   23   25   66    179.974
  21   23   25   67    179.974
  62   23   25   15    179.974
  62   23   25   66      0.026
  62   23   25   67      0.026
  63   23   25   15    179.974
  63   23   25   66      0.026
  63   23   25   67      0.026
   4   26   28   16      0.026
   4   26   28   50    179.974
   4   26   28   68      0.026
  18   26   28   16    179.974
  18   26   28   50      0.026
  18   26   28   68    179.974
   5   27   29   17      0.026
   5   27   29   51    179.974
   5   27   29   69      0.026
  19   27   29   17    179.974
  19   27   29   51      0.026
  19   27   29   69    179.974
  16   28   50   96    179.974
  16   28   50   97    179.974
  16   28   50   98      0.026
  26   28   50   96      0.026
  26   28   50   97      0.026
  26   28   50   98    179.974
  68   28   50   96      0.026
  68   28   50   97      0.026
  68   28   50   98    179.974
  17   29   51   99    179.974
  17   29   51  100      0.026
  17   29   51  101      0.026
  27   29   51   99      0.026
  27   29   51  100    179.974
  27   29   51  101    179.974
  69   29   51   99    179.974
  69   29   51  100      0.026
  69   29   51  101      0.026
  37   30   36   40      0.026
  37   30   36   72    179.974
  37   30   36   73    179.974
  48   30   36   40    179.974
  48   30   36   72      0.026
  48   30   36   73      0.026
  70   30   36   40    179.974
  70   30   36   72      0.026
  70   30   36   73      0.026
  36   30   37   41      0.026
  36   30   37   74    179.974
  36   30   37   75    179.974
  48   30   37   41    179.974
  48   30   37   74      0.026
  48   30   37   75      0.026
  70   30   37   41    179.974
  70   30   37   74      0.026
  70   30   37   75      0.026
  36   30   48   12      0.026
  36   30   48   16    179.974
  37   30   48   12    179.974
  37   30   48   16      0.026
  70   30   48   12    179.974
  70   30   48   16      0.026
  39   31   38   42      0.026
  39   31   38   76    179.974
  39   31   38   77    179.974
  49   31   38   42    179.974
  49   31   38   76      0.026
  49   31   38   77      0.026
  71   31   38   42    179.974
  71   31   38   76      0.026
  71   31   38   77      0.026
  38   31   39   43      0.026
  38   31   39   78    179.974
  38   31   39   79    179.974
  49   31   39   43    179.974
  49   31   39   78      0.026
  49   31   39   79      0.026
  71   31   39   43      0.026
  71   31   39   78    179.974
  71   31   39   79    179.974
  38   31   49   13      0.026
  38   31   49   17    179.974
  39   31   49   13    179.974
  39   31   49   17      0.026
  71   31   49   13      0.026
  71   31   49   17    179.974
  10   34   46   52      0.026
  10   34   46   54    179.974
  10   34   46   92    179.974
  14   34   46   52    179.974
  14   34   46   54      0.026
  14   34   46   92      0.026
  11   35   47   53      0.026
  11   35   47   55    179.974
  11   35   47   93    179.974
  15   35   47   53    179.974
  15   35   47   55      0.026
  15   35   47   93      0.026
  30   36   40   44      0.026
  30   36   40   80    179.974
  30   36   40   81    179.974
  72   36   40   44    179.974
  72   36   40   80      0.026
  72   36   40   81      0.026
  73   36   40   44    179.974
  73   36   40   80      0.026
  73   36   40   81      0.026
  30   37   41   44      0.026
  30   37   41   82    179.974
  30   37   41   83    179.974
  74   37   41   44    179.974
  74   37   41   82      0.026
  74   37   41   83      0.026
  75   37   41   44    179.974
  75   37   41   82      0.026
  75   37   41   83      0.026
  31   38   42   45      0.026
  31   38   42   84    179.974
  31   38   42   85    179.974
  76   38   42   45    179.974
  76   38   42   84      0.026
  76   38   42   85      0.026
  77   38   42   45    179.974
  77   38   42   84      0.026
  77   38   42   85      0.026
  31   39   43   45      0.026
  31   39   43   86    179.974
  31   39   43   87    179.974
  78   39   43   45    179.974
  78   39   43   86      0.026
  78   39   43   87      0.026
  79   39   43   45    179.974
  79   39   43   86      0.026
  79   39   43   87      0.026
  36   40   44   41      0.026
  36   40   44   88    179.974
  36   40   44   89    179.974
  80   40   44   41    179.974
  80   40   44   88      0.026
  80   40   44   89      0.026
  81   40   44   41    179.974
  81   40   44   88      0.026
  81   40   44   89      0.026
  37   41   44   40      0.026
  37   41   44   88    179.974
  37   41   44   89    179.974
  82   41   44   40    179.974
  82   41   44   88      0.026
  82   41   44   89      0.026
  83   41   44   40    179.974
  83   41   44   88      0.026
  83   41   44   89      0.026
  38   42   45   43      0.026
  38   42   45   90    179.974
  38   42   45   91    179.974
  84   42   45   43    179.974
  84   42   45   90      0.026
  84   42   45   91      0.026
  85   42   45   43    179.974
  85   42   45   90      0.026
  85   42   45   91      0.026
  39   43   45   42      0.026
  39   43   45   90    179.974
  39   43   45   91    179.974
  86   43   45   42    179.974
  86   43   45   90      0.026
  86   43   45   91      0.026
  87   43   45   42    179.974
  87   43   45   90      0.026
  87   43   45   91      0.026
  34   46   52    2    179.974
  34   46   52  102      0.026
  34   46   52  103      0.026
  54   46   52    2      0.026
  54   46   52  102    179.974
  54   46   52  103    179.974
  92   46   52    2    179.974
  92   46   52  102      0.026
  92   46   52  103      0.026
  34   46   54  106    179.974
  34   46   54  107    179.974
  34   46   54  108      0.026
  52   46   54  106      0.026
  52   46   54  107      0.026
  52   46   54  108    179.974
  92   46   54  106    179.974
  92   46   54  107    179.974
  92   46   54  108      0.026
  35   47   53    3    179.974
  35   47   53  104      0.026
  35   47   53  105      0.026
  55   47   53    3      0.026
  55   47   53  104    179.974
  55   47   53  105    179.974
  93   47   53    3      0.026
  93   47   53  104    179.974
  93   47   53  105    179.974
  35   47   55  109    179.974
  35   47   55  110      0.026
  35   47   55  111      0.026
  53   47   55  109      0.026
  53   47   55  110    179.974
  53   47   55  111    179.974
  93   47   55  109      0.026
  93   47   55  110    179.974
  93   47   55  111    179.974


CHIRAL ATOMS
  93   47   55  111    179.974
  93   47   55  111    179.974
  93   47   55  111    179.974
  93   47   55  111    179.974
  93   47   55  111    179.974
  93   47   55  111    179.974