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Telithromycin
Telithromycin ID: API-9515
CAS:191114-48-4
Supplier:APIchem

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SMILES:O1[C@]2([C@H](N(C1=O)CCCCn1cc(nc1)c1cccnc1)[C@H](C(=O)[C@@H](C[C@@](OC)([C@H](O[C@@H]1O[C@@H](C[C@H](N(C)C)[C@H]1O)C)[C@H](C(=O)[C@H](C(=O)O[C@@H]2CC)C)C)C)C)C)C	ChemMol.com
FORMULA: C43H65N5O10
MASS: 812.0037
EXACT MASS: 811.4731433
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.1710     0.0000 
   O   3    5.5764     4.5826     0.0000 
   O   4    3.0421     2.5116     2.5396     0.0000 
   O   5    6.1499     4.5826     1.7321     3.3990     0.0000 
   O   6    3.4375     4.5826     4.5826     2.9064     6.0000     0.0000 
   O   7    1.7763     3.9410     6.9324     4.4304     7.7421     3.5566 
   O   8    7.5488     6.5574     2.0000     4.5070     2.6458     6.0828 
   O   9    2.6955     1.7321     3.0000     0.8087     3.4641     3.4641 
   O  10    3.7997     1.7320     5.1962     3.7962     4.5826     6.2450 
   N  11    1.6095     3.3393     5.2799     2.8829     6.2793     1.9414 
   N  12    8.9248     7.5498     3.4641     5.9455     3.0000     7.9373 
   N  13    5.6654     7.6767     8.7229     6.8590    10.1212     4.1436 
   N  14    7.2778     9.2942    10.1143     8.3937    11.5854     5.5858 
   N  15    9.6003    11.3756    11.0176     9.9039    12.6739     7.0122 
   C  16    1.6117     2.6458     4.3589     1.9023     5.2915     2.0000 
   C  17    0.9941     1.7321     4.5826     2.0505     5.1962     3.0000 
   C  18    2.5576     3.0000     3.4641     1.2452     4.5826     1.7321 
   C  19    1.8227     1.0001     4.0000     1.6499     4.3589     3.6055 
   C  20    3.9773     3.4641     1.7320     1.0000     3.0000     3.0000 
   C  21    4.2537     4.5826     2.9999     2.2127     4.5826     1.7321 
   C  22    3.3392     4.0000     3.6055     1.9911     5.0000     1.0001 
   C  23    4.5198     4.3589     2.0000     1.8477     3.6055     2.6458 
   C  24    4.5992     3.6056     1.0000     1.5867     2.0000     4.0000 
   C  25    1.1742     1.0001     5.0000     2.6058     5.2915     4.0000 
   C  26    0.9941     3.1209     5.9446     3.4333     6.7445     2.9309 
   C  27    2.5787     4.3138     5.6377     3.4709     6.8357     1.4609 
   C  28    3.5334     3.6056     2.6457     1.2175     4.0000     2.0000 
   C  29    2.8213     1.2856     3.2972     1.4671     3.4124     4.1136 
   C  30    4.4208     3.0000     1.7321     1.7617     1.7320     4.5826 
   C  31    3.0729     3.0043     2.7296     0.6839     3.8619     2.2552 
   C  32    6.2794     5.0000     1.0001     3.3117     1.0000     5.5678 
   C  33    5.0699     5.5678     3.6055     3.2110     5.2915     2.0000 
   C  34    3.0519     5.0312     6.6355     4.4509     7.8286     2.2993 
   C  35    7.2370     6.0000     1.7321     4.2307     1.7320     6.2450 
   C  36    7.9818     6.5574     2.6458     5.0415     2.0000     7.2111 
   C  37    3.5497     2.0000     2.6458     1.4737     2.6457     4.3590 
   C  38    3.7404     1.7320     3.4641     2.3995     3.0000     5.1962 
   C  39    7.8803     6.2450     3.0000     5.0992     1.7320     7.5499 
   C  40    3.4627     2.2771     2.3138     0.9241     2.7041     3.8305 
   C  41    3.1697     1.0000     4.3589     2.7975     4.0000     5.2915 
   C  42    5.2800     3.6055     2.0000     2.7606     1.0000     5.5678 
   C  43    7.0111     5.2915     2.6458     4.3670     1.0000     7.0000 
   C  44    4.0464     5.9808     7.1370     5.1523     8.4607     2.5791 
   C  45    4.7249     2.6457     3.6056     3.2055     2.6457     6.0828 
   C  46    2.0507     2.0350     3.5394     1.0000     4.3043     2.6337 
   C  47    7.1096     5.1961     3.4641     4.7598     1.7320     7.5498 
   C  48    4.6944     6.7434     8.1352     6.1082     9.4415     3.5783 
   C  49    9.6947     8.1853     4.3589     6.7724     3.6055     8.8882 
   C  50    9.1794     8.0000     3.6056     6.1451     3.6055     7.8103 
   C  51    6.1322     8.0156     8.5137     6.8881    10.0124     4.0265 
   C  52    6.4491     8.5211     9.7219     7.8272    11.1101     5.1413 
   C  53    7.1065     9.0119     9.4172     7.8686    10.9495     4.9885 
   C  54    7.8790     9.6929     9.6738     8.3461    11.2744     5.4397 
   C  55    7.8195     9.4855     9.0317     7.9193    10.6789     5.0419 
   C  56    8.8085    10.6615    10.6531     9.3458    12.2641     6.4394 
   C  57    8.7018    10.2817     9.4589     8.5708    11.1472     5.7556 
   C  58    9.5515    11.1994    10.4584     9.5470    12.1472     6.7083 
   H  59    2.3143     3.4792     4.4335     2.2431     5.5989     1.1582 
   H  60    2.4721     2.4825     3.1995     0.7349     4.1339     2.3521 
   H  61    2.3101     0.6592     3.9399     1.8755     4.0506     4.1713 
   H  62    4.2014     4.8213     3.6200     2.6115     5.1928     1.2347 
   H  63    4.9535     4.5430     1.4331     2.0723     3.1102     3.2657 
   H  64    5.0581     4.9780     2.1942     2.4673     3.8981     2.8114 
   H  65    5.0463     3.8242     0.8743     2.1126     1.3800     4.6201 
   H  66    0.7680     1.5679     5.5456     3.0853     5.9015     4.0477 
   H  67    1.6203     0.8743     5.3371     3.0656     5.4428     4.6201 
   H  68    1.7136     0.5573     4.4738     2.1976     4.6841     4.0477 
   H  69    2.6646     4.1284     5.0441     2.9703     6.2916     0.9196 
   H  70    3.1929     4.8539     5.7337     3.7569     7.0457     1.2426 
   H  71    3.4720     3.1879     2.2883     0.6869     3.4769     2.5559 
   H  72    4.1442     4.0601     2.2145     1.5634     3.7289     2.3716 
   H  73    3.6991     4.0751     3.0874     1.8059     4.5475     1.4956 
   H  74    2.7547     0.8104     3.8522     2.0646     3.7726     4.5609 
   H  75    3.4025     1.6070     3.1530     1.8448     2.9756     4.6445 
   H  76    4.9853     3.6200     1.2347     2.1646     1.2346     4.8213 
   H  77    3.4166     3.5957     2.8324     1.2842     4.1753     1.8265 
   H  78    2.5483     2.8612     3.3488     1.0687     4.4256     1.9139 
   H  79    2.8251     2.4273     2.7655     0.2350     3.6284     2.7575 
   H  80    6.4369     5.3371     0.8743     3.4071     1.6200     5.3763 
   H  81    5.4231     5.6973     3.1879     3.2401     4.9081     2.5559 
   H  82    5.6059     6.1810     4.0601     3.8304     5.7745     2.3716 
   H  83    4.7715     5.5056     4.0750     3.3003     5.7167     1.4956 
   H  84    3.2859     5.3676     7.2323     4.9969     8.3883     2.9171 
   H  85    2.5145     4.5732     6.5949     4.2775     7.6763     2.5359 
   H  86    6.8082     5.7153     1.2347     3.7739     1.8397     5.6519 
   H  87    8.4700     6.9530     3.2380     5.5751     2.3716     7.8144 
   H  88    3.9821     1.8396     4.0130     2.9975     3.3533     5.7415 
   H  89    8.0913     6.3410     3.4978     5.4266     2.0296     7.9887 
   H  90    8.4951     6.8638     3.4978     5.6893     2.3452     8.0747 
   H  91    3.9148     2.4179     2.2618     1.5392     2.2485     4.4433 
   H  92    3.9362     2.8947     1.7139     1.0263     2.3728     3.7793 
   H  93    3.0698     2.3005     2.5221     0.3279     3.2152     3.2204 
   H  94    5.0201     3.1879     2.5558     2.8075     1.5679     5.6973 
   H  95    5.8352     4.0601     2.3716     3.3803     0.8743     6.1810 
   H  96    5.5968     4.0751     1.4956     2.8513     0.5572     5.5056 
   H  97    6.4911     4.7100     2.6009     3.9721     0.8743     6.7115 
   H  98    3.9298     5.7292     6.5737     4.6841     7.9409     1.9956 
   H  99    4.6150     6.4886     7.3081     5.4767     8.7108     2.7280 
   H 100    4.6686     2.5121     4.2047     3.5614     3.2566     6.3723 
   H 101    5.3382     3.2380     3.8243     3.7525     2.6009     6.6487 
   H 102    4.8604     2.9083     3.0148     2.9387     2.0402     5.8449 
   H 103    2.2347     2.6350     3.5843     1.1766     4.5741     2.0175 
   H 104    1.4419     1.9498     4.1593     1.6200     4.8842     2.6466 
   H 105    2.0459     1.4519     3.6022     1.1766     4.1111     3.2514 
   H 106    6.4992     4.5761     3.1995     4.2271     1.5200     7.0617 
   H 107    7.2397     5.2330     4.0131     5.0877     2.2901     7.9351 
   H 108    7.7215     5.8162     3.8121     5.3116     2.1114     8.0562 
   H 109    4.9902     7.0961     8.7086     6.6219     9.9800     4.1723 
   H 110    4.2031     6.3005     8.0165     5.8665     9.2412     3.5450 
   H 111    8.1629     7.1725     2.6200     5.1220     3.1408     6.6018 
   H 112    9.3281     7.7374     4.1517     6.4677     3.1879     8.7272 
   H 113   10.1921     8.6142     4.9341     7.3070     4.0601     9.4829 
   H 114   10.0861     8.6546     4.6403     7.1183     4.0751     9.0888 
   H 115    9.7717     8.5426     4.2048     6.7430     4.0751     8.4292 
   H 116    9.3874     8.3273     3.8242     6.3454     4.0601     7.7952 
   H 117    8.5912     7.4695     3.0148     5.5522     3.1879     7.1917 
   H 118    5.9284     7.7167     7.9674     6.4396     9.4960     3.5460 
   H 119    6.4837     8.6022    10.0781     8.0843    11.4131     5.4993 
   H 120    7.2906     8.9094     8.4176     7.3058    10.0609     4.4366 
   H 121    8.9327    10.8516    11.0706     9.6578    12.6546     6.7584 
   H 122    8.7617    10.2408     9.1461     8.4131    10.8526     5.6716 
   H 123   10.0943    11.6966    10.7657     9.9715    12.4706     7.1697 

              O   7      O   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    8.8216     0.0000 
   O   9    4.2910     5.0000     0.0000 
   O  10    5.5148     7.0000     3.0000     0.0000 
   N  11    1.7763     7.1095     2.9791     5.0699     0.0000 
   N  12   10.3723     2.0000     6.2450     7.5498     8.7425     0.0000 
   N  13    4.2730    10.1112     7.2019     9.3957     4.3589    12.0275 
   N  14    5.8313    11.3637     8.7776    11.0137     5.9717    13.3220 
   N  15    8.4428    11.7988    10.4714    13.1013     8.0837    13.7972 
   C  16    2.5787     6.2450     2.0000     4.3589     0.9940     7.8102 
   C  17    2.5787     6.5574     1.7320     3.4641     1.6117     7.9373 
   C  18    3.5399     5.2915     1.7320     4.5826     1.8227     6.9282 
   C  19    3.5399     6.0000     1.0000     2.6458     2.5575     7.2111 
   C  20    5.2244     3.6055     1.7320     4.5826     3.5496     5.1962 
   C  21    4.9409     4.3589     2.9999     6.0000     3.1696     6.2450 
   C  22    3.9409     5.1961     2.6457     5.5677     2.1708     7.0000 
   C  23    5.5040     3.4641     2.6457     5.5677     3.7403     5.2915 
   C  24    6.0146     3.0000     2.0000     4.3589     4.4207     4.3589 
   C  25    2.9410     7.0000     2.0000     2.6458     2.4914     8.1854 
   C  26    1.0000     7.8509     3.2999     4.7843     0.9941     9.3775 
   C  27    2.1682     7.3231     3.7442     6.0457     1.0000     9.0825 
   C  28    4.5180     4.3589     2.0000     5.0000     2.7670     6.0828 
   C  29    4.5351     5.2732     0.6840     2.3294     3.4259     6.3284 
   C  30    6.0147     3.6056     1.7321     3.4641     4.5992     4.5826 
   C  31    4.2313     4.5908     1.4187     4.4147     2.5504     6.1929 
   C  32    7.7421     1.7321     3.6056     5.2915     6.1499     2.6457 
   C  33    5.5148     4.5826     4.0000     7.0000     3.7996     6.5575 
   C  34    1.9835     8.2976     4.6689     6.7504     1.7321    10.0756 
   C  35    8.6499     1.0001     4.5826     6.2450     7.0110     1.7320 
   C  36    9.4712     1.7321     5.2915     6.5574     7.8802     1.0000 
   C  37    5.2244     4.5826     1.0001     2.6457     3.9773     5.5678 
   C  38    5.5041     5.2915     1.7321     1.7320     4.5197     6.0000 
   C  39    9.4711     2.6458     5.1962     6.0000     7.9817     1.7320 
   C  40    5.0399     4.3047     0.7672     3.1848     3.6472     5.4843 
   C  41    4.9410     6.2450     2.0000     1.0000     4.2537     7.0000 
   C  42    6.9324     3.4641     2.6458     3.6055     5.5764     4.0000 
   C  43    8.6499     3.0000     4.3589     5.0000     7.2369     2.6457 
   C  44    2.9120     8.6564     5.4721     7.7082     2.6458    10.5155 
   C  45    6.4943     5.1962     2.6458     2.0000     5.5110     5.5678 
   C  46    3.4550     5.5004     0.9677     3.6251     2.0237     6.9367 
   C  47    8.8216     4.0000     4.5826     4.5826     7.5487     3.4641 
   C  48    3.2730     9.6516     6.3814     8.4517     3.4641    11.5152 
   C  49   11.2011     3.0000     7.0000     8.0000     9.6112     1.0000 
   C  50   10.5159     1.7321     6.5574     8.1853     8.8217     1.0000 
   C  51    4.9314     9.7458     7.3307     9.7474     4.6797    11.7044 
   C  52    4.9238    11.1061     8.1407    10.2239     5.2445    13.0261 
   C  53    5.8353    10.5643     8.3247    10.7435     5.6743    12.5409 
   C  54    6.7134    10.6553     8.8686    11.4229     6.3805    12.6508 
   C  55    6.8480     9.8853     8.5060    11.2000     6.2531    11.8853 
   C  56    7.5672    11.5880     9.8641    12.3929     7.3371    13.5866 
   C  57    7.8047    10.1316     9.2034    11.9791     7.1144    12.1255 
   C  58    8.5502    11.1083    10.1662    12.9074     7.9836    13.0989 
   H  59    2.7861     6.1868     2.5931     5.1765     1.0126     7.8917 
   H  60    3.7346     5.1222     1.1120     4.0019     2.1495     6.6399 
   H  61    4.0709     5.9239     1.0812     2.0783     3.1755     6.9829 
   H  62    4.6659     4.9340     3.3533     6.3328     2.9336     6.8429 
   H  63    6.0424     2.8555     2.8114     5.5909     4.2948     4.6716 
   H  64    5.9317     3.3037     3.2657     6.1774     4.1558     5.2293 
   H  65    6.5336     2.7431     2.3716     4.3318     4.9852     3.8787 
   H  66    2.4284     7.5433     2.5558     3.0874     2.3277     8.7777 
   H  67    3.3006     7.3297     2.3716     2.2146     3.0740     8.3955 
   H  68    3.4887     6.4704     1.4955     2.2884     2.7865     7.5973 
   H  69    2.6372     6.7071     3.3360     5.8468     1.0812     8.4793 
   H  70    2.7043     7.3081     4.1323     6.5822     1.5968     9.1346 
   H  71    4.6721     4.1517     1.4955     4.4738     2.9924     5.7523 
   H  72    5.1287     3.7979     2.3715     5.3371     3.3686     5.5843 
   H  73    4.4459     4.6402     2.5558     5.5456     2.6696     6.4560 
   H  74    4.5235     5.8030     1.2597     1.7462     3.6388     6.7443 
   H  75    5.1365     5.0633     1.1823     2.1203     4.0438     5.9496 
   H  76    6.5336     3.0074     2.2901     4.0130     5.0462     3.9755 
   H  77    4.3553     4.5387     2.0388     5.0338     2.5974     6.2689 
   H  78    3.6174     5.2045     1.5508     4.4224     1.9312     6.8114 
   H  79    4.1961     4.7245     0.7987     3.7959     2.6516     6.1786 
   H  80    7.8066     1.2347     3.8242     5.7745     6.1504     2.6009 
   H  81    6.0069     4.0018     4.0478     7.0275     4.2595     5.9889 
   H  82    5.9276     4.8212     4.6200     7.6200     4.2619     6.8180 
   H  83    5.0510     5.1724     4.0478     7.0274     3.3913     7.1345 
   H  84    1.9011     8.9122     5.1598     7.0617     2.1829    10.6792 
   H  85    1.3694     8.3441     4.3927     6.2727     1.4156    10.0560 
   H  86    8.1608     0.8743     4.2029     6.1257     6.4911     2.2901 
   H  87    9.9967     2.2901     5.7745     6.8179     8.4337     0.8743 
   H  88    5.7584     5.7745     2.2901     1.2347     4.9285     6.3328 
   H  89    9.7305     3.2657     5.4396     5.9240     8.3038     2.1828 
   H  90   10.0763     2.8114     5.8078     6.5861     8.5690     1.4155 
   H  91    5.5571     4.1767     1.2739     2.9641     4.2332     5.1526 
   H  92    5.4224     3.7127     1.2915     3.7512     3.9085     4.9900 
   H  93    4.5484     4.5151     0.5685     3.5027     3.0745     5.8630 
   H  94    6.7278     4.0841     2.5121     3.0148     5.4907     4.5475 
   H  95    7.5119     3.5192     3.2380     3.8242     6.1859     3.7289 
   H  96    7.1849     2.8441     2.9084     4.2048     5.7284     3.4768 
   H  97    8.1608     3.3533     3.8787     4.3800     6.8081     3.2380 
   H  98    3.0583     8.0565     5.0667     7.4611     2.4059     9.9297 
   H  99    3.5316     8.7231     5.8634     8.2201     3.1512    10.6257 
   H 100    6.4443     5.8161     2.9083     1.4956     5.6188     6.1504 
   H 101    7.1097     5.2331     3.2380     2.3716     6.1271     5.3763 
   H 102    6.6025     4.5761     2.5121     2.5559     5.4719     4.9940 
   H 103    3.3546     5.4711     1.4898     4.2447     1.7194     7.0392 
   H 104    2.8588     6.1174     1.4546     3.6548     1.5767     7.5525 
   H 105    3.6591     5.5987     0.6497     3.0055     2.4502     6.8888 
   H 106    8.2190     4.0477     4.0019     4.0019     6.9769     3.8121 
   H 107    8.9825     4.6201     4.8213     4.4187     7.8004     4.0130 
   H 108    9.4266     4.0477     5.1724     5.1725     8.1276     3.1994 
   H 109    3.4313    10.2525     6.8504     8.7815     3.8918    12.1042 
   H 110    2.6970     9.6201     6.0695     7.9894     3.1022    11.4379 
   H 111    9.4166     0.6200     5.6200     7.5792     7.6939     1.7733 
   H 112   10.8801     3.0634     6.6344     7.4695     9.3344     1.1766 
   H 113   11.7285     3.6201     7.4970     8.3273    10.1620     1.6200 
   H 114   11.5467     3.0635     7.3996     8.5426     9.9192     1.1766 
   H 115   11.1253     2.3521     7.1346     8.6546     9.4364     1.1766 
   H 116   10.6512     1.8397     6.8179     8.6142     8.9269     1.6200 
   H 117    9.9080     1.1121     5.9890     7.7374     8.2079     1.1766 
   H 118    4.8808     9.1557     6.9253     9.4466     4.4089    11.1218 
   H 119    4.8675    11.5266     8.3441    10.2805     5.3970    13.4239 
   H 120    6.3999     9.2996     7.9002    10.6180     5.7088    11.2988 
   H 121    7.5997    12.0711    10.1406    12.5831     7.5137    14.0665 
   H 122    7.9794     9.7196     9.0787    11.9164     7.1584    11.7051 
   H 123    9.1336    11.3171    10.6129    13.3949     8.5148    13.2960 

              N  13      N  14      N  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    1.6181     0.0000 
   N  15    4.2636     3.0883     0.0000 
   C  16    5.2387     6.8342     8.7464     0.0000 
   C  17    5.9650     7.5801     9.6521     1.0000     0.0000 
   C  18    5.6141     7.1501     8.7414     1.0000     1.7320     0.0000 
   C  19    6.9132     8.5222    10.4756     1.7320     1.0000     2.0000 
   C  20    7.1277     8.5855     9.7928     2.6457     3.0000     1.7320 
   C  21    5.7840     7.1267     8.1031     2.6457     3.4641     1.7320 
   C  22    5.1363     6.5858     7.9214     1.7320     2.6457     1.0000 
   C  23    6.7577     8.1216     9.0684     3.0000     3.6055     2.0000 
   C  24    8.1249     9.5855    10.7459     3.4641     3.6055     2.6457 
   C  25    6.7616     8.3791    10.5748     2.0000     1.0000     2.6457 
   C  26    4.6765     6.2866     8.6608     1.6094     1.6094     2.5961 
   C  27    3.4641     5.0580     7.0856     1.7763     2.5818     2.2532 
   C  28    6.1313     7.5856     8.8501     2.0000     2.6457     1.0000 
   C  29    7.7339     9.3263    11.1065     2.4953     1.9696     2.3863 
   C  30    8.6112    10.1309    11.4952     3.6056     3.4641     3.0000 
   C  31    6.2867     7.7948     9.2329     1.6543     2.1359     0.7411 
   C  32    9.7109    11.1117    11.9985     5.1962     5.2915     4.3589 
   C  33    5.5962     6.7851     7.4159     3.4641     4.3589     2.6458 
   C  34    2.6457     4.2636     6.5827     2.6707     3.3250     3.2470 
   C  35   10.3622    11.6999    12.3643     6.0828     6.2450     5.1962 
   C  36   11.3396    12.6909    13.3586     6.9282     7.0000     6.0828 
   C  37    8.1902     9.7579    11.3679     3.0000     2.6458     2.6458 
   C  38    8.8440    10.4388    12.2021     3.6055     3.0000     3.4641 
   C  39   11.6929    13.1076    13.9684     7.0000     6.9282     6.2450 
   C  40    7.7519     9.2995    10.8248     2.6537     2.4954     2.1518 
   C  41    8.6106    10.2250    12.2057     3.4641     2.6458     3.6055 
   C  42    9.6106    11.1267    12.4385     4.5826     4.3589     4.0000 
   C  43   11.1198    12.5854    13.6456     6.2450     6.0828     5.5677 
   C  44    1.7320     3.3317     5.5850     3.5072     4.2572     3.9113 
   C  45    9.8197    11.4078    13.0945     4.5826     4.0000     4.3589 
   C  46    6.2400     7.8219     9.5955     1.0358     1.0682     0.9677 
   C  47   11.6097    13.1203    14.3480     6.5574     6.2450     6.0000 
   C  48    1.0000     2.5876     5.2268     4.3906     5.0511     4.8748 
   C  49   12.9950    14.3054    14.7966     8.6602     8.7178     7.8102 
   C  50   11.8120    13.0278    13.2929     7.9373     8.1854     7.0000 
   C  51    1.0000     1.6181     3.5129     5.4523     6.2837     5.6547 
   C  52    1.0000     1.0000     4.0554     6.1593     6.8330     6.5842 
   C  53    1.6181     1.0000     2.6458     6.4524     7.2805     6.6403 
   C  54    2.5876     1.7820     1.7321     7.0813     7.9637     7.1499 
   C  55    3.0608     2.6767     2.0000     6.8420     7.7788     6.7740 
   C  56    3.3318     2.0886     1.0000     8.0615     8.9302     8.1477 
   C  57    4.0554     3.5129     1.7321     7.6371     8.5979     7.4776 
   C  58    4.5663     3.6779     1.0000     8.5539     9.5001     8.4367 
   H  59    4.6308     6.1907     7.9550     0.8501     1.8475     1.0164 
   H  60    6.1736     7.7275     9.3606     1.1766     1.5200     0.6200 
   H  61    7.5325     9.1420    11.0807     2.3451     1.5968     2.5068 
   H  62    5.1854     6.5106     7.5091     2.6009     3.5192     1.8397 
   H  63    7.3724     8.7230     9.5870     3.4978     4.0024     2.5069 
   H  64    6.8095     8.0959     8.8316     3.4978     4.1713     2.5069 
   H  65    8.7436    10.2055    11.3410     4.0130     4.0601     3.2380 
   H  66    6.4302     8.0409    10.3626     2.0938     1.1766     2.9083 
   H  67    7.2807     8.8950    11.1537     2.6200     1.6200     3.2380 
   H  68    7.1315     8.7483    10.8185     2.0938     1.1766     2.5120 
   H  69    3.8917     5.4470     7.2579     1.4887     2.4293     1.7284 
   H  70    3.1021     4.6503     6.5228     2.2459     3.1295     2.5120 
   H  71    6.6473     8.1321     9.4622     2.0939     2.5121     1.1766 
   H  72    6.5087     7.9073     8.9730     2.6200     3.2380     1.6200 
   H  73    5.6362     7.0513     8.2392     2.0939     2.9083     1.1766 
   H  74    7.9935     9.6011    11.5057     2.7886     2.0650     2.8625 
   H  75    8.3399     9.9275    11.6535     3.1043     2.5825     2.9128 
   H  76    8.9187    10.4038    11.6168     4.0601     4.0131     3.3533 
   H  77    5.9514     7.4120     8.7103     1.8595     2.5531     0.8639 
   H  78    5.7907     7.3302     8.9243     1.0476     1.6778     0.1843 
   H  79    6.6628     8.2066     9.7667     1.6686     1.8370     1.0587 
   H  80    9.5005    10.8539    11.6033     5.2330     5.4428     4.3318 
   H  81    6.2133     7.3829     7.8966     3.8122     4.6403     2.9084 
   H  82    5.5675     6.6404     7.0277     4.0130     4.9340     3.2380 
   H  83    4.9798     6.1916     6.9573     3.1995     4.1517     2.5121 
   H  84    2.4059     4.0031     6.5418     3.1632     3.7086     3.8166 
   H  85    3.1512     4.7634     7.1794     2.4079     2.9123     3.1406 
   H  86    9.7585    11.0863    11.7483     5.5843     5.8142     4.6695 
   H  87   11.9474    13.3059    13.9754     7.4716     7.4970     6.6486 
   H  88    9.2804    10.8857    12.7313     4.0601     3.3533     4.0130 
   H  89   12.1242    13.5651    14.5045     7.3136     7.1640     6.6109 
   H  90   12.2176    13.6103    14.3811     7.5915     7.5397     6.8166 
   H  91    8.3699     9.9193    11.4278     3.2432     2.9843     2.7718 
   H  92    7.8274     9.3368    10.6935     2.9244     2.9473     2.2305 
   H  93    7.1341     8.6797    10.2239     2.0819     2.0775     1.5319 
   H  94    9.6504    11.1974    12.6500     4.5067     4.1517     4.0478 
   H  95   10.2303    11.7445    13.0275     5.1927     4.9340     4.6200 
   H  96    9.6109    11.0903    12.2547     4.7391     4.6403     4.0478 
   H  97   10.7957    12.2913    13.4789     5.8141     5.5843     5.2004 
   H  98    2.1829     3.7159     5.6819     3.1591     3.9973     3.4391 
   H  99    1.4156     2.9195     4.9915     3.9457     4.7573     4.2322 
   H 100    9.9670    11.5700    13.3762     4.7390     4.0478     4.6402 
   H 101   10.4271    12.0112    13.6554     5.1928     4.6201     4.9340 
   H 102    9.7100    11.2775    12.8367     4.5067     4.0478     4.1517 
   H 103    5.7413     7.3030     8.9985     0.7761     1.3669     0.3807 
   H 104    5.9090     7.5125     9.4526     0.7063     0.4960     1.2491 
   H 105    6.7589     8.3546    10.1953     1.5206     1.0875     1.5801 
   H 106   11.0859    12.6124    13.9250     5.9889     5.6451     5.4718 
   H 107   11.9456    13.4787    14.8008     6.8180     6.4222     6.3328 
   H 108   12.1427    13.6376    14.7850     7.1345     6.8485     6.5443 
   H 109    1.0812     2.4337     5.3067     4.8509     5.4400     5.4008 
   H 110    1.5967     3.1347     5.8437     4.0696     4.6432     4.6587 
   H 111   10.5814    11.7931    12.0980     6.8428     7.1725     5.8808 
   H 112   12.8585    14.2101    14.8307     8.3675     8.3631     7.5557 
   H 113   13.5974    14.9163    15.4163     9.2024     9.2231     8.3705 
   H 114   13.1595    14.4268    14.7884     8.9864     9.1010     8.1044 
   H 115   12.4229    13.6276    13.8412     8.5470     8.7778     7.6142 
   H 116   11.7193    12.8810    13.0089     8.0774     8.3955     7.1151 
   H 117   11.2021    12.4301    12.7512     7.3294     7.5974     6.3870 
   H 118    1.4537     2.2159     3.6765     5.1082     5.9878     5.2218 
   H 119    1.4537     1.4537     4.5405     6.3471     6.9503     6.8508 
   H 120    2.8743     2.8378     2.6200     6.2638     7.2119     6.1684 
   H 121    3.3269     1.8744     1.4158     8.2872     9.1202     8.4412 
   H 122    4.4417     4.0544     2.2901     7.6083     8.5874     7.3685 
   H 123    5.1831     4.2849     1.4157     9.0516    10.0097     8.8893 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6457     0.0000 
   C  21    3.6055     1.7320     0.0000 
   C  22    2.9999     2.0000     1.0000     0.0000 
   C  23    3.4641     1.0000     1.0000     1.7320     0.0000 
   C  24    3.0000     1.0000     2.6457     2.9999     1.7320     0.0000 
   C  25    1.0000     3.6055     4.3589     3.6055     4.3589     4.0000 
   C  26    2.5961     4.2472     4.1097     3.1208     4.5868     5.0188 
   C  27    3.4782     3.9282     3.0803     2.1369     3.8627     4.8849 
   C  28    2.6457     1.0000     1.0000     1.0000     1.0000     2.0000 
   C  29    1.0001     2.2985     3.6755     3.3229     3.2604     2.3245 
   C  30    2.6458     1.7321     3.4641     3.6055     2.6458     1.0001 
   C  31    2.0494     0.9999     1.5925     1.3128     1.4746     1.9073 
   C  32    4.5826     2.6458     4.0000     4.5826     3.0000     1.7321 
   C  33    4.5826     2.6458     1.0001     1.7321     1.7321     3.4641 
   C  34    4.2882     4.9281     4.0038     3.1016     4.8336     5.8838 
   C  35    5.5678     3.4641     4.5826     5.2915     3.6056     2.6458 
   C  36    6.2450     4.3589     5.5677     6.2450     4.5826     3.4641 
   C  37    1.7321     2.0000     3.6055     3.4641     3.0000     1.7321 
   C  38    2.0000     3.0000     4.5826     4.3589     4.0000     2.6458 
   C  39    6.0828     4.5826     6.0000     6.5574     5.0000     3.6056 
   C  40    1.7321     1.4114     3.0056     2.9061     2.4098     1.3287 
   C  41    1.7321     3.6056     5.0000     4.5826     4.5826     3.4641 
   C  42    3.4641     2.6458     4.3589     4.5826     3.4641     1.7321 
   C  43    5.1962     4.0000     5.5677     6.0000     4.5826     3.0000 
   C  44    5.1909     5.4879     4.2979     3.5319     5.2243     6.4760 
   C  45    3.0000     3.6055     5.2915     5.1961     4.5826     3.0000 
   C  46    1.0358     1.9318     2.5945     1.9667     2.5814     2.5814 
   C  47    5.2915     4.5826     6.2449     6.5574     5.2915     3.6055 
   C  48    6.0196     6.4786     5.2928     4.5307     6.2239     7.4629 
   C  49    7.9373     6.0828     7.2111     7.9372     6.2450     5.1962 
   C  50    7.5498     5.2915     6.0828     6.9282     5.1962     4.5826 
   C  51    7.1757     7.0164     5.5197     5.0218     6.5171     8.0147 
   C  52    7.8010     8.1200     6.7834     6.1319     7.7577     9.1159 
   C  53    8.1756     7.9617     6.4173     5.9767     7.4172     8.9567 
   C  54    8.8133     8.3278     6.6949     6.3910     7.6860     9.3062 
   C  55    8.5603     7.7929     6.1045     5.9322     7.0735     8.7464 
   C  56    9.7931     9.3240     7.6824     7.3908     8.6704    10.3001 
   C  57    9.3334     8.3482     6.6261     6.5815     7.5561     9.2672 
   C  58   10.2637     9.3422     7.6226     7.5561     8.5554    10.2649 
   H  59    2.5326     2.7100     2.1570     1.1586     2.7666     3.6531 
   H  60    1.4955     1.5200     2.1114     1.5679     2.0939     2.2883 
   H  61    0.6200     2.8113     4.0023     3.4977     3.7220     2.9561 
   H  62    3.8242     2.2901     0.6201     0.8743     1.6200     3.2380 
   H  63    3.7221     1.0813     1.5967     2.3451     0.6200     1.4156 
   H  64    4.0761     1.5967     1.0813     2.0296     0.6200     2.1828 
   H  65    3.3533     1.6200     3.2380     3.6200     2.2901     0.6201 
   H  66    1.5679     4.0750     4.6402     3.8023     4.7545     4.5475 
   H  67    1.4158     4.0601     4.9340     4.2100     4.8708     4.3433 
   H  68    0.5572     3.1878     4.1516     3.5085     4.0202     3.4768 
   H  69    3.2183     3.3489     2.4644     1.5173     3.2450     4.3210 
   H  70    3.9761     4.0734     2.9710     2.1355     3.8527     5.0605 
   H  71    2.2883     0.5572     1.5679     1.5679     1.1766     1.4955 
   H  72    3.1407     0.8743     0.8743     1.4158     0.3800     1.7732 
   H  73    3.0874     1.5679     0.5572     0.5572     1.1766     2.5558 
   H  74    1.0813     2.9184     4.2572     3.8349     3.8768     2.9021 
   H  75    1.5968     2.4925     4.0372     3.8015     3.4900     2.2568 
   H  76    3.2380     1.8397     3.5191     3.8242     2.6009     0.8744 
   H  77    2.6207     1.1766     0.9869     0.8278     1.1504     2.1757 
   H  78    1.8624     1.6199     1.8036     1.1474     1.9766     2.5056 
   H  79    1.5170     1.1766     2.2061     1.8790     1.9478     1.8197 
   H  80    4.8212     2.6008     3.7288     4.4186     2.7430     1.8397 
   H  81    4.7391     2.5121     1.1767     2.1115     1.5201     3.1995 
   H  82    5.1927     3.2380     1.6200     2.2901     2.2901     4.0130 
   H  83    4.5067     2.9083     1.1767     1.5201     2.1115     3.8121 
   H  84    4.6971     5.5169     4.6238     3.7173     5.4487     6.4610 
   H  85    3.9026     4.8660     4.1528     3.1906     4.8984     5.7816 
   H  86    5.2004     2.9435     3.9754     4.7100     3.0074     2.2146 
   H  87    6.7056     4.9340     6.1809     6.8428     5.1927     4.0130 
   H  88    2.3716     3.6200     5.1927     4.9339     4.6200     3.2380 
   H  89    6.2748     4.9969     6.4872     6.9906     5.4895     4.0024 
   H  90    6.7005     5.1332     6.4872     7.0887     5.4895     4.1714 
   H  91    2.1115     1.8437     3.5297     3.5064     2.8305     1.3970 
   H  92    2.2901     0.9780     2.6951     2.8001     1.9549     0.7171 
   H  93    1.5200     1.1636     2.5254     2.3162     2.0909     1.5324 
   H  94    3.1995     2.9083     4.6402     4.7390     3.8121     2.1115 
   H  95    4.0130     3.2380     4.9339     5.1927     4.0130     2.2901 
   H  96    3.8122     2.5121     4.1517     4.5067     3.1995     1.5201 
   H  97    4.6695     3.7289     5.3762     5.7152     4.4186     2.7431 
   H  98    4.8810     4.9518     3.6981     2.9713     4.6391     5.9469 
   H  99    5.6601     5.7149     4.3807     3.7213     5.3476     6.7131 
   H 100    3.0634     4.0750     5.7166     5.5322     5.0675     3.5505 
   H 101    3.6201     4.0602     5.7745     5.7415     5.0105     3.3533 
   H 102    3.0635     3.1879     4.9080     4.9155     4.1338     2.4825 
   H 103    1.6361     1.8698     2.1027     1.3707     2.2870     2.7027 
   H 104    1.0269     2.5358     2.9790     2.1938     3.1118     3.1998 
   H 105    0.4874     2.1763     3.1322     2.5741     2.9776     2.6060 
   H 106    4.6842     4.1339     5.8322     6.0779     4.9080     3.1879 
   H 107    5.4429     5.0105     6.7055     6.9530     5.7745     4.0602 
   H 108    5.9015     5.0675     6.6898     7.0588     5.7166     4.0751 
   H 109    6.4258     7.0359     5.8944     5.1095     6.8149     8.0126 
   H 110    5.6301     6.3233     5.2771     4.4392     6.1633     7.2885 
   H 111    6.6200     4.2100     4.8707     5.7414     4.0130     3.6200 
   H 112    7.5460     5.8449     7.0878     7.7565     6.1022     4.9156 
   H 113    8.4158     6.6487     7.8144     8.5255     6.8429     5.7415 
   H 114    8.3564     6.3723     7.3846     8.1613     6.4446     5.5323 
   H 115    8.1226     5.9016     6.7009     7.5483     5.8162     5.1725 
   H 116    7.8169     5.4428     6.0633     6.9559     5.2330     4.8212 
   H 117    6.9853     4.6842     5.4651     6.3082     4.5762     4.0019 
   H 118    6.8400     6.5095     4.9680     4.5286     5.9678     7.5038 
   H 119    7.9357     8.4410     7.1805     6.4740     8.1381     9.4297 
   H 120    7.9750     7.1730     5.4852     5.3173     6.4558     8.1266 
   H 121   10.0128     9.6906     8.0827     7.7301     9.0778    10.6763 
   H 122    9.2743     8.1224     6.3911     6.4371     7.2880     9.0134 
   H 123   10.7492     9.7191     7.9904     7.9848     8.8993    10.6213 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.1424     0.0000 
   C  27    3.4894     1.7763     0.0000 
   C  28    3.4641     3.5902     2.9997     0.0000 
   C  29    1.8794     3.5786     4.2703     2.6762     0.0000 
   C  30    3.6056     5.0189     5.2320     2.6458     1.7482     0.0000 
   C  31    2.8961     3.2620     2.9803     0.6015     2.1012     2.3375 
   C  32    5.5678     6.7445     6.5739     3.6056     3.7406     2.0000 
   C  33    5.2915     4.7843     3.4608     2.0000     4.6751     4.3590 
   C  34    4.1205     2.0845     1.0000     3.9942     5.1503     6.2083 
   C  35    6.5574     7.6575     7.3579     4.3589     4.7392     3.0000 
   C  36    7.2111     8.4727     8.2807     5.2915     5.3461     3.6055 
   C  37    2.6458     4.2473     4.7383     2.6458     0.7671     1.0000 
   C  38    2.6458     4.5869     5.3817     3.6055     1.1141     1.7320 
   C  39    7.0000     8.4727     8.4900     5.5677     5.1218     3.4641 
   C  40    2.7225     4.0440     4.3294     2.0540     1.0000     0.9748 
   C  41    2.0000     4.1097     5.2001     4.0000     1.3317     2.6457 
   C  42    4.3589     5.9446     6.2294     3.6055     2.4853     1.0000 
   C  43    6.0828     7.6575     7.8204     5.0000     4.2149     2.6457 
   C  44    5.0939     3.0842     1.7321     4.5051     6.0021     6.9111 
   C  45    3.6056     5.5847     6.3556     4.3589     2.0885     2.0000 
   C  46    1.7914     2.4551     2.7790     1.6733     1.5217     2.5946 
   C  47    6.0828     7.8509     8.2261     5.5677     4.2916     2.9999 
   C  48    5.8094     3.7016     2.6458     5.5000     6.8785     7.8697 
   C  49    8.8882    10.2023     9.9962     7.0000     7.0120     5.2915 
   C  50    8.5440     9.5361     9.0544     6.0828     6.7376     5.0000 
   C  51    7.1584     5.1727     3.7046     6.0187     7.9144     8.6020 
   C  52    7.5790     5.4551     4.3965     7.1251     8.6520     9.5840 
   C  53    8.1474     6.1374     4.7031     6.9681     8.9122     9.5707 
   C  54    8.8712     6.9333     5.3866     7.3552     9.4862     9.9941 
   C  55    8.7295     6.9239     5.2550     6.8528     9.1508     9.4972 
   C  56    9.8239     7.8489     6.3490     8.3535    10.4783    10.9934 
   C  57    9.5667     7.8323     6.1246     7.4501     9.8639    10.0738 
   C  58   10.4563     8.6532     6.9861     8.4372    10.8215    11.0659 
   H  59    2.8467     1.9705     1.2368     1.8285     3.1798     4.0045 
   H  60    2.2883     2.7451     2.7547     1.1766     1.7703     2.4825 
   H  61    1.2648     3.1597     4.0977     3.0114     0.6592     2.4059 
   H  62    4.4726     3.9142     2.6692     1.4158     4.0372     4.0131 
   H  63    4.6695     5.1023     4.4676     1.5279     3.3532     2.4060 
   H  64    4.9563     5.0502     4.1503     1.5279     3.8768     3.1512 
   H  65    4.3433     5.5341     5.4859     2.6200     2.5461     0.8743 
   H  66    0.6200     1.7543     3.3169     3.8121     2.4923     4.2047 
   H  67    0.6201     2.6143     4.0740     4.0130     2.0788     3.8242 
   H  68    0.6201     2.6214     3.7575     3.1994     1.2734     3.0147 
   H  69    3.4039     2.0449     0.6199     2.3997     3.9137     4.7283 
   H  70    4.0673     2.3930     0.6200     3.0946     4.7035     5.5099 
   H  71    3.1995     3.6994     3.3927     0.6200     2.1452     2.0403 
   H  72    4.0130     4.2079     3.5262     0.6200     3.0127     2.6009 
   H  73    3.8121     3.5864     2.6936     0.6200     3.2390     3.2567 
   H  74    1.6588     3.6228     4.5515     3.2576     0.6200     2.2157 
   H  75    2.3879     4.1891     4.8759     3.0549     0.6201     1.4580 
   H  76    4.2101     5.5341     5.6062     2.8292     2.3645     0.6200 
   H  77    3.4028     3.4371     2.8136     0.1867     2.7210     2.7920 
   H  78    2.5558     2.6567     2.4138     0.9851     2.2093     2.8276 
   H  79    2.4423     3.1994     3.2583     1.2073     1.4816     1.9753 
   H  80    5.8193     6.8185     6.4841     3.4849     4.0560     2.3716 
   H  81    5.5256     5.2268     4.0086     2.0940     4.7005     4.1518 
   H  82    5.8808     5.2549     3.8112     2.6200     5.2949     4.9340 
   H  83    5.1222     4.3851     2.9421     2.0940     4.7317     4.6403 
   H  84    4.4161     2.2919     1.5968     4.5965     5.6017     6.7449 
   H  85    3.6283     1.5257     1.0813     3.9911     4.8159     6.0093 
   H  86    6.1987     7.1756     6.7966     3.7979     4.4350     2.7431 
   H  87    7.6540     8.9969     8.8613     5.8808     5.7775     4.0601 
   H  88    2.8292     4.8891     5.8312     4.2100     1.6280     2.2900 
   H  89    7.1525     8.7374     8.8637     5.9932     5.2902     3.7221 
   H  90    7.6198     9.0771     9.0541     6.1074     5.7414     4.0762 
   H  91    3.0486     4.5700     4.9411     2.6167     1.1766     0.5825 
   H  92    3.2896     4.4225     4.4792     1.8435     1.6200     0.8056 
   H  93    2.5096     3.5485     3.7204     1.5360     1.1766     1.5265 
   H  94    4.0204     5.7588     6.2197     3.8024     2.1995     1.1766 
   H  95    4.8708     6.5296     6.8482     4.2100     3.0193     1.6199 
   H  96    4.7547     6.1873     6.3004     3.5087     2.8784     1.1766 
   H  97    5.5285     7.1756     7.4426     4.7206     3.6769     2.2145 
   H  98    4.8966     3.0262     1.4156     3.9591     5.6325     6.4316 
   H  99    5.6298     3.6693     2.1829     4.7174     6.4258     7.2201 
   H 100    3.5087     5.5823     6.5132     4.7545     2.2738     2.5557 
   H 101    4.2101     6.2037     6.9633     4.8708     2.7021     2.3716 
   H 102    3.8025     5.6555     6.2559     4.0203     2.0790     1.4955 
   H 103    2.2659     2.3801     2.3121     1.2991     2.1080     2.9276 
   H 104    1.4118     1.8603     2.4590     2.1498     1.8496     3.1601 
   H 105    1.4328     2.6756     3.2969     2.1636     0.9779     2.3795 
   H 106    5.4651     7.2531     7.6797     5.1005     3.6852     2.4824 
   H 107    6.1648     8.0313     8.5271     5.9770     4.4528     3.3533 
   H 108    6.7009     8.4520     8.7823     6.0625     4.9015     3.5505 
   H 109    6.1363     3.9989     3.1513     6.0668     7.3177     8.3824 
   H 110    5.3438     3.2101     2.4060     5.3708     6.5270     7.6237 
   H 111    7.6200     8.4507     7.8755     4.9340     5.8891     4.2101 
   H 112    8.4775     9.8801     9.7728     6.7943     6.5981     4.9081 
   H 113    9.3512    10.7287    10.5706     7.5792     7.4718     5.7745 
   H 114    9.3222    10.5511    10.2523     7.2530     7.4547     5.7167 
   H 115    9.1132    10.1432     9.6742     6.7009     7.2904     5.5457 
   H 116    8.8161     9.6851     9.0922     6.1648     7.0509     5.3371 
   H 117    7.9825     8.9309     8.4346     5.4651     6.1976     4.4739 
   H 118    6.9002     5.0021     3.4126     5.5173     7.5307     8.1282 
   H 119    7.6373     5.4962     4.6190     7.4553     8.8225     9.8459 
   H 120    8.1723     6.4167     4.7156     6.2340     8.5488     8.8780 
   H 121    9.9840     7.9568     6.5424     8.7081    10.7376    11.3352 
   H 122    9.5709     7.9303     6.1861     7.2598     9.7493     9.8540 
   H 123   10.9753     9.2095     7.5210     8.8379    11.2755    11.4489 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.6179     0.0000 
   C  33    2.5905     4.5826     0.0000 
   C  34    3.9780     7.5739     4.2552     0.0000 
   C  35    4.4611     1.0000     5.0001     8.3531     0.0000 
   C  36    5.3422     1.7320     6.0000     9.2794     1.0000     0.0000 
   C  37    2.1566     3.0000     4.5826     5.6686     4.0000     4.5826 
   C  38    3.0784     3.6055     5.5678     6.2495     4.5826     5.0000 
   C  39    5.5104     2.0000     6.5575     9.4884     1.7320     1.0000 
   C  40    1.5932     2.8508     3.9811     5.2892     3.8361     4.5265 
   C  41    3.4152     4.5826     6.0000     5.9704     5.5678     6.0000 
   C  42    3.3319     1.7320     5.1962     7.2025     2.6457     3.0000 
   C  43    4.8531     1.7320     6.2450     8.8102     2.0000     1.7320 
   C  44    4.6046     8.1092     4.3183     1.0000     8.8180     9.7764 
   C  45    3.8877     3.4641     6.2450     7.2380     4.3589     4.5826 
   C  46    1.1091     4.2964     3.5586     3.7018     5.2271     6.0212 
   C  47    5.3271     2.6457     7.0000     9.1947     2.9999     2.6457 
   C  48    5.5807     9.1052     5.2704     1.7320     9.8179    10.7756 
   C  49    7.0704     3.4641     7.5499    10.9932     2.6457     1.7320 
   C  50    6.2870     3.0000     6.2450    10.0297     2.0000     1.7320 
   C  51    6.2656     9.5126     5.1681     3.0882    10.0865    11.0790 
   C  52    7.2671    10.7090     6.5774     3.5128    11.3621    12.3396 
   C  53    7.2377    10.4173     5.9839     4.0554    10.9535    11.9505 
   C  54    7.6893    10.6694     6.1274     4.8529    11.1271    12.1271 
   C  55    7.2449    10.0172     5.4377     4.8967    10.4123    11.4099 
   C  56    8.6893    11.6468     7.0893     5.7644    12.0848    13.0843 
   C  57    7.8886    10.4240     5.8571     5.8380    10.7355    11.7234 
   C  58    8.8661    11.4224     6.8571     6.6151    11.7252    12.7111 
   H  59    1.7462     5.3532     2.8218     2.2322     6.1618     7.0688 
   H  60    0.6194     4.0203     3.0875     3.7260     4.9156     5.7523 
   H  61    2.4114     4.3997     4.9969     4.9049     5.3983     5.9981 
   H  62    1.9404     4.6201     0.8743     3.5338     5.1928     6.1810 
   H  63    1.8818     2.4267     2.1829     5.4445     2.9898     3.9716 
   H  64    2.0611     3.1671     1.4157     5.0836     3.6167     4.6147 
   H  65    2.5056     1.2347     4.0131     6.4831     2.2146     2.9435 
   H  66    3.2800     6.1504     5.5256     3.8198     7.1345     7.8087 
   H  67    3.4299     5.8193     5.8809     4.6536     6.8179     7.4070 
   H  68    2.6048     4.9941     5.1221     4.4872     5.9889     6.6176 
   H  69    2.4300     5.9916     2.8962     1.5967     6.7580     7.6894 
   H  70    3.1927     6.7002     3.1744     1.0812     7.4269     8.3770 
   H  71    0.4430     3.1879     2.5559     4.3924     4.0203     4.9080 
   H  72    1.1180     3.2069     1.7733     4.5069     3.8787     4.8399 
   H  73    1.1385     4.0751     1.4956     3.6582     4.7546     5.7166 
   H  74    2.6693     4.2124     5.2571     5.3695     5.2117     5.7504 
   H  75    2.5220     3.4382     5.0266     5.7657     4.4350     4.9548 
   H  76    2.6404     1.3800     4.3319     6.5971     2.3800     3.0074 
   H  77    0.6201     3.7911     1.9782     3.8077     4.5454     5.4782 
   H  78    0.6200     4.2271     2.7451     3.4033     5.0798     5.9547 
   H  79    0.6200     3.5461     3.2058     4.2331     4.4622     5.2762 
   H  80    3.6002     0.6201     4.2029     7.4790     0.8743     1.8397 
   H  81    2.6939     4.1339     0.6201     4.8386     4.4739     5.4719 
   H  82    3.2099     5.0105     0.6200     4.5165     5.3371     6.3328 
   H  83    2.6333     5.0676     0.6200     3.6840     5.5456     6.5443 
   H  84    4.5537     8.1618     4.8612     0.6200     8.9541     9.8735 
   H  85    3.8817     7.4995     4.5345     0.6201     8.3252     9.2226 
   H  86    3.9433     0.8743     4.3800     7.7879     0.6201     1.6200 
   H  87    5.9076     2.2900     6.6200     9.8609     1.6199     0.6200 
   H  88    3.6705     4.0601     6.1810     6.6597     5.0104     5.3371 
   H  89    5.8868     2.5068     7.0887     9.8575     2.3451     1.5967 
   H  90    6.0787     2.5069     6.9907    10.0537     2.0295     1.0813 
   H  91    2.1959     2.5823     4.4802     5.8941     3.5822     4.1695 
   H  92    1.5426     2.3442     3.6235     5.4662     3.3043     4.0591 
   H  93    1.0117     3.2180     3.5208     4.6883     4.1675     4.9358 
   H  94    3.4422     2.3520     5.5323     7.1673     3.2566     3.5505 
   H  95    3.9499     1.8396     5.7415     7.8196     2.6008     2.7431 
   H  96    3.3352     1.1120     4.9156     7.2905     2.0402     2.4824 
   H  97    4.5092     1.8396     6.1257     8.4220     2.3715     2.2901 
   H  98    4.1041     7.5538     3.6982     1.0812     8.2406     9.2061 
   H  99    4.8881     8.2954     4.2576     1.5967     8.9530     9.9279 
   H 100    4.2437     4.0840     6.6898     7.3506     4.9753     5.1724 
   H 101    4.4289     3.5192     6.7056     7.8524     4.3318     4.4187 
   H 102    3.6040     2.8440     5.8323     7.1775     3.7436     4.0018 
   H 103    0.8828     4.4335     3.0258     3.2810     5.3103     6.1650 
   H 104    1.6454     4.9101     3.8894     3.3047     5.8455     6.6316 
   H 105    1.5652     4.2463     4.1159     4.1726     5.2169     5.9389 
   H 106    4.8199     2.5120     6.6344     8.6393     3.0633     2.9083 
   H 107    5.6898     3.2380     7.4970     9.4784     3.6200     3.2380 
   H 108    5.8560     2.9082     7.3996     9.7579     3.0633     2.5120 
   H 109    6.1186     9.6716     5.8891     2.1829    10.4008    11.3523 
   H 110    5.3858     8.9668     5.3713     1.4156     9.7234    10.6623 
   H 111    5.1888     2.2901     5.0104     8.8413     1.4158     1.8397 
   H 112    6.8148     3.1995     7.5041    10.7726     2.5121     1.5200 
   H 113    7.6296     4.0130     8.1661    11.5690     3.2380     2.2901 
   H 114    7.3694     3.8121     7.6459    11.2437     2.9083     2.1115 
   H 115    6.8986     3.5506     6.8486    10.6497     2.5559     2.1115 
   H 116    6.4233     3.3533     6.1257    10.0511     2.3716     2.2901 
   H 117    5.6774     2.4825     5.6452     9.4097     1.4956     1.5200 
   H 118    5.7998     8.9674     4.5740     2.9447     9.5177    10.5129 
   H 119    7.5541    11.0561     7.0383     3.6765    11.7425    12.7104 
   H 120    6.6301     9.4046     4.8281     4.4275     9.8112    10.8097 
   H 121    9.0136    12.0680     7.5384     5.8811    12.5385    13.5385 
   H 122    7.7292    10.0956     5.5665     5.9977    10.3601    11.3401 
   H 123    9.2884    11.7155     7.1820     7.1867    11.9726    12.9497 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.0000     0.0000 
   C  39    4.3589     4.5826     0.0000 
   C  40    0.6016     1.5959     4.4355     0.0000 
   C  41    1.7320     1.0000     5.5678     2.2267     0.0000 
   C  42    1.7320     2.0000     2.6457     1.9297     3.0000     0.0000 
   C  43    3.4641     3.6055     1.0000     3.6173     4.5826     1.7320 
   C  44    6.4627     7.1127    10.0699     6.0347     6.8987     7.9111 
   C  45    1.7320     1.0000     4.0000     2.3065     1.7320     1.7320 
   C  46    1.9668     2.6337     6.0268     1.6296     2.6595     3.5586 
   C  47    3.6055     3.4641     1.7320     3.9077     4.3589     2.0000 
   C  48    7.3788     7.9801    11.0612     6.9749     7.6939     8.8688 
   C  49    6.2450     6.5574     2.0000     6.2330     7.5498     4.5826 
   C  50    6.0000     6.5574     2.6457     5.8217     7.5498     4.5826 
   C  51    8.2913     9.0279    11.5109     7.8052     8.9025     9.5916 
   C  52    9.1345     9.7566    12.6892     8.7114     9.4750    10.5840 
   C  53    9.2810    10.0255    12.4172     8.7881     9.9020    10.5561 
   C  54    9.7932    10.5916    12.6626     9.2702    10.5454    10.9607 
   C  55    9.3874    10.2381    11.9951     8.8380    10.2832    10.4386 
   C  56   10.7916    11.5853    13.6367    10.2699    11.5249    11.9587 
   C  57   10.0445    10.9312    12.3708     9.4771    11.0409    10.9850 
   C  58   11.0202    11.8965    13.3661    10.4570    11.9799    11.9810 
   H  59    3.5673     4.2914     7.2566     3.1221     4.2551     5.0037 
   H  60    2.0403     2.8441     5.8322     1.5793     3.0148     3.4769 
   H  61    1.4155     1.4332     5.7469     1.6279     1.1267     3.1021 
   H  62    4.0602     5.0105     6.6200     3.4698     5.3371     4.9340 
   H  63    2.9562     3.9400     4.4225     2.4085     4.6340     3.1022 
   H  64    3.5889     4.5875     5.1440     3.0069     5.1957     3.8917 
   H  65    1.8397     2.6008     3.0074     1.6215     3.5191     1.2347 
   H  66    3.2567     3.2567     7.6141     3.2997     2.5558     4.9753 
   H  67    2.8292     2.6008     7.1151     3.0250     1.7732     4.4726 
   H  68    2.0402     2.0403     6.3869     2.1688     1.4956     3.7436 
   H  69    4.3111     5.0270     7.9254     3.8604     4.9497     5.7283 
   H  70    5.1081     5.8174     8.6559     4.6535     5.7076     6.5096 
   H  71    2.0403     3.0148     5.1005     1.4431     3.4769     3.0148 
   H  72    2.8292     3.8242     5.2004     2.2289     4.3433     3.4849 
   H  73    3.2567     4.2047     6.0625     2.6691     4.5475     4.2047 
   H  74    1.2214     0.9897     5.4364     1.5967     0.7496     2.7955 
   H  75    0.5274     0.5575     4.6457     1.0813     1.2096     2.0016 
   H  76    1.6200     2.2901     2.9435     1.5230     3.2380     0.8743 
   H  77    2.7398     3.6834     5.7507     2.1565     4.0347     3.7609 
   H  78    2.4615     3.2828     6.0972     1.9702     3.4409     3.8274 
   H  79    1.6016     2.4810     5.3318     1.0934     2.7962     2.9713 
   H  80    3.3533     4.0601     2.3716     3.1043     5.0104     2.2901 
   H  81    4.5068     5.5056     6.0779     3.9102     6.0320     4.9156 
   H  82    5.1928     6.1810     6.9530     4.5912     6.6200     5.7415 
   H  83    4.7391     5.6973     7.0589     4.1447     6.0320     5.5323 
   H  84    6.1590     6.6844    10.0615     5.8096     6.3341     7.7332 
   H  85    5.3894     5.8931     9.3670     5.0615     5.5375     6.9900 
   H  86    3.7289     4.4187     2.2901     3.4843     5.3763     2.6009 
   H  87    5.0104     5.3371     0.8743     5.0072     6.3328     3.3533 
   H  88    1.6199     0.6200     4.8212     2.2149     0.8743     2.3716 
   H  89    4.5430     4.6340     0.6200     4.6954     5.5909     2.8114 
   H  90    4.9780     5.1958     0.6201     5.0452     6.1775     3.2658 
   H  91    0.4182     1.2501     3.9714     0.6200     2.0972     1.3753 
   H  92    1.1071     2.0882     4.0757     0.6200     2.8173     1.7908 
   H  93    1.1479     2.0735     4.9340     0.6200     2.5074     2.5149 
   H  94    1.5200     1.4956     3.0874     1.8988     2.4825     0.6200 
   H  95    2.2900     2.3716     2.2146     2.5391     3.3533     0.6200 
   H  96    2.1115     2.5559     2.2883     2.1472     3.5506     0.6201 
   H  97    2.9435     3.0074     1.6200     3.1630     3.9755     1.2346 
   H  98    6.0430     6.7466     9.5263     5.5853     6.6083     7.4304 
   H  99    6.8401     7.5399    10.2774     6.3803     7.3829     8.2180 
   H 100    2.1114     1.1766     4.5475     2.7110     1.5200     2.3520 
   H 101    2.2901     1.6200     3.7289     2.8362     2.2901     1.8397 
   H 102    1.5200     1.1766     3.4768     2.0147     2.1115     1.1120 
   H 103    2.4553     3.2085     6.2668     2.0180     3.2790     3.9217 
   H 104    2.4340     2.9448     6.6125     2.1856     2.7587     4.0981 
   H 105    1.5739     2.0851     5.8430     1.4169     2.0403     3.2737 
   H 106    3.0147     2.8441     2.1114     3.3510     3.7437     1.4955 
   H 107    3.8242     3.5192     2.2901     4.1987     4.3318     2.3716 
   H 108    4.2047     4.0841     1.5200     4.4810     4.9754     2.5558 
   H 109    7.8504     8.4077    11.6162     7.4704     8.0655     9.3789 
   H 110    7.0696     7.6142    10.8941     6.7017     7.2687     8.6174 
   H 111    5.1927     5.8809     2.8292     4.9234     6.8428     4.0131 
   H 112    5.8323     6.0780     1.4956     5.8683     7.0617     4.1339 
   H 113    6.7056     6.9530     2.3716     6.7301     7.9350     5.0104 
   H 114    6.6899     7.0589     2.5559     6.6358     8.0562     5.0676 
   H 115    6.5443     7.0589     2.9083     6.3914     8.0562     5.0676 
   H 116    6.3328     6.9530     3.2380     6.1043     7.9350     5.0104 
   H 117    5.4719     6.0780     2.5121     5.2635     7.0617     4.1339 
   H 118    7.8673     8.6402    10.9672     7.3619     8.5720     9.1104 
   H 119    9.3431     9.9154    13.0221     8.9483     9.5743    10.8449 
   H 120    8.7752     9.6322    11.3853     8.2234     9.6936     9.8187 
   H 121   11.0865    11.8495    14.0638    10.5806    11.7403    12.3111 
   H 122    9.8839    10.7959    12.0190     9.3053    10.9609    10.7410 
   H 123   11.4450    12.3390    13.6366    10.8735    12.4564    12.3462 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    9.4554     0.0000 
   C  45    3.0000     8.0877     0.0000 
   C  46    5.2401     4.5090     3.5872     0.0000 
   C  47    1.0000     9.9110     2.6457     5.5251     0.0000 
   C  48   10.4338     1.0000     8.9669     5.4139    10.8674     0.0000 
   C  49    3.0000    11.4629     6.0000     7.7492     3.6055    12.4629 
   C  50    3.4641    10.3804     6.2450     7.1449     4.3589    11.3739 
   C  51   11.0115     2.0885     9.9754     6.3946    11.5763     1.7820 
   C  52   12.1079     2.6766    10.7404     7.1748    12.5839     1.7820 
   C  53   11.9468     3.0608    10.9701     7.3919    12.5339     2.5876 
   C  54   12.2624     3.8542    11.5081     7.9668    12.9090     3.5202 
   C  55   11.6537     3.9359    11.1170     7.6501    12.3492     3.8542 
   C  56   13.2500     4.7650    12.5050     8.9579    13.9041     4.3155 
   C  57   12.1015     4.8967    11.7762     8.3877    12.8470     4.8529 
   C  58   13.1013     5.6416    12.7522     9.3343    13.8466     5.4574 
   H  59    6.5839     2.9133     5.2361     1.6581     7.0027     3.8652 
   H  60    5.1005     4.4555     3.7436     0.4970     5.4718     5.3986 
   H  61    4.8210     5.8108     2.4267     1.5467     4.8262     6.6357 
   H  62    6.1810     3.7425     5.7745     2.7890     6.8428     4.7297 
   H  63    4.0630     5.8443     4.3998     2.9442     4.8262     6.8439 
   H  64    4.8384     5.3663     5.1245     3.1699     5.6192     6.3573 
   H  65    2.3800     7.0904     2.7430     3.0799     3.0073     8.0752 
   H  66    6.7008     4.8141     4.2047     2.1773     6.7008     5.4556 
   H  67    6.1648     5.6395     3.4849     2.3444     6.0633     6.3136 
   H  68    5.4650     5.4304     3.0148     1.5641     5.4650     6.2052 
   H  69    7.2829     2.1828     5.9772     2.3937     7.7282     3.1511 
   H  70    8.0410     1.4156     6.7719     3.1861     8.5092     2.4059 
   H  71    4.4738     4.9849     3.7436     1.4528     4.9941     5.9692 
   H  72    4.7206     4.9395     4.4726     2.2271     5.3762     5.9394 
   H  73    5.5456     4.0634     4.9753     2.0636     6.1504     5.0634 
   H  74    4.4875     6.2695     1.9709     1.9274     4.4300     7.1008 
   H  75    3.7060     6.6079     1.4803     2.1079     3.7104     7.4922 
   H  76    2.2145     7.2448     2.3715     3.0841     2.7430     8.2206 
   H  77    5.1752     4.3207     4.4628     1.6208     5.7309     5.3150 
   H  78    5.4073     4.0840     4.1749     0.8267     5.8272     5.0433 
   H  79    4.5926     4.9503     3.3290     0.7761     4.9681     5.8998 
   H  80    2.2901     7.9468     4.0130     4.4069     3.2380     8.9466 
   H  81    5.8323     4.9333     6.1022     3.7482     6.6344     5.8890 
   H  82    6.7055     4.4453     6.8428     4.1648     7.4969     5.3512 
   H  83    6.6898     3.7050     6.4446     3.4710     7.3996     4.6523 
   H  84    9.3633     1.0813     7.6805     4.1989     9.7170     1.4156 
   H  85    8.6415     1.5968     6.8904     3.4393     8.9643     2.1829 
   H  86    2.3716     8.2287     4.3318     4.7738     3.3533     9.2286 
   H  87    1.8397    10.3746     4.8212     6.5419     2.6008    11.3730 
   H  88    3.8242     7.5541     0.8743     3.1374     3.5191     8.3912 
   H  89    1.0813    10.4777     3.9400     6.3148     1.4156    11.4623 
   H  90    1.5968    10.6124     4.5876     6.6275     2.1829    11.6070 
   H  91    3.0997     6.6510     1.7649     2.2095     3.3160     7.5868 
   H  92    3.3448     6.1373     2.6302     1.9674     3.7845     7.1051 
   H  93    4.1631     5.4194     2.8799     1.0945     4.5070     6.3645 
   H  94    2.1114     7.9315     1.1121     3.4710     2.0938     8.8652 
   H  95    1.2347     8.5311     1.8397     4.1648     1.3800     9.4883 
   H  96    1.5200     7.9393     2.3521     3.7482     2.0938     8.9156 
   H  97    0.6200     9.1088     2.3800     4.7925     0.8743    10.0751 
   H  98    8.9389     0.6201     7.7047     4.1178     9.4288     1.5968 
   H  99    9.7099     0.6199     8.5003     4.9131    10.2150     1.0812 
   H 100    3.5505     8.2390     0.6200     3.7947     3.0874     9.0824 
   H 101    2.7431     8.6952     0.6201     4.1894     2.2146     9.5801 
   H 102    2.4824     7.9819     0.6201     3.4793     2.2883     8.8932 
   H 103    5.5435     4.0192     4.1356     0.6200     5.9158     4.9571 
   H 104    5.8021     4.1811     3.9345     0.6200     6.0342     5.0354 
   H 105    4.9956     5.0276     3.0663     0.6200     5.1794     5.9006 
   H 106    1.1766     9.3776     2.0403     4.9540     0.6200    10.3246 
   H 107    1.6200    10.2325     2.6009     5.7822     0.6201    11.1728 
   H 108    1.1766    10.4541     3.2567     6.1059     0.6201    11.4181 
   H 109   10.9681     1.5968     9.4015     5.8838    11.3737     0.6201 
   H 110   10.2244     1.0812     8.6090     5.1045    10.6083     0.6199 
   H 111    3.3533     9.1649     5.7415     6.1134     4.3433    10.1558 
   H 112    2.4825    11.2883     5.4719     7.4255     3.0148    12.2868 
   H 113    3.3533    12.0546     6.3328     8.2736     3.8242    13.0544 
   H 114    3.5506    11.6680     6.5443     8.1075     4.2048    12.6669 
   H 115    3.8121    10.9982     6.6899     7.7429     4.6403    11.9911 
   H 116    4.0130    10.3444     6.7056     7.3398     4.9340    11.3297 
   H 117    3.1995     9.7630     5.8323     6.5511     4.1517    10.7571 
   H 118   10.4931     1.9696     9.5701     6.0093    11.0845     1.9763 
   H 119   12.4068     2.9537    10.9080     7.3765    12.8432     1.9763 
   H 120   11.0368     3.4999    10.5057     7.0533    11.7297     3.5519 
   H 121   13.6460     4.8923    12.7862     9.2160    14.2729     4.3268 
   H 122   11.7919     5.0988    11.6112     8.3014    12.5661     5.1675 
   H 123   13.4115     6.2221    13.1758     9.8025    14.1820     6.0662 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    1.7320     0.0000 
   C  51   12.6885    11.4120     0.0000 
   C  52   13.9945    12.8034     1.6181     0.0000 
   C  53   13.5318    12.2025     1.0001     1.6180     0.0000 
   C  54   13.6490    12.2379     1.7820     2.5876     1.0000     0.0000 
   C  55   12.8852    11.4265     2.0886     3.3318     1.7321     1.0000 
   C  56   14.5860    13.1467     2.6767     3.0608     1.7321     1.0000 
   C  57   13.1231    11.5944     3.0883     4.2636     2.6458     1.7321 
   C  58   14.0951    12.5498     3.6779     4.5663     3.0000     2.0000 
   H  59    8.7909     7.9113     4.7396     5.5899     5.7356     6.3131 
   H  60    7.4843     6.7943     6.2512     7.1321     7.2407     7.7645 
   H  61    7.6548     7.3967     7.7935     8.4174     8.7935     9.4244 
   H  62    7.8144     6.6487     4.9018     6.1835     5.7972     6.0818 
   H  63    5.6266     4.5868     7.1146     8.3723     8.0033     8.2427 
   H  64    6.2097     5.0180     6.4794     7.8058     7.3372     7.5269 
   H  65    4.6695     4.2029     8.6339     9.7339     9.5742     9.9150 
   H  66    9.4933     9.1131     6.8992     7.2035     7.8743     8.6431 
   H  67    9.0479     8.8161     7.7160     8.0693     8.6992     9.4432 
   H  68    8.2852     7.9824     7.4602     7.9851     8.4571     9.1356 
   H  69    9.3997     8.4388     4.0009     4.8568     4.9985     5.5979 
   H  70   10.0726     9.0383     3.2123     4.0756     4.2116     4.8416 
   H  71    6.6344     5.8449     6.5822     7.6342     7.5425     7.9539 
   H  72    6.5241     5.5285     6.3137     7.5079     7.2336     7.5464 
   H  73    7.3996     6.3723     5.4674     6.6348     6.4023     6.7603 
   H  74    7.3750     7.2109     8.2409     8.8823     9.2409     9.8587 
   H  75    6.5786     6.4316     8.5001     9.2635     9.4961    10.0496 
   H  76    4.7100     4.3800     8.8460     9.9033     9.7973    10.1663 
   H  77    7.1867     6.2640     5.8496     6.9444     6.8031     7.2029 
   H  78    7.6843     6.9049     5.8378     6.7585     6.8239     7.3341 
   H  79    7.0073     6.3706     6.7131     7.6265     7.6976     8.1937 
   H  80    3.5192     2.7431     9.2436    10.5005    10.1228    10.3251 
   H  81    6.9852     5.6451     5.7680     7.1924     6.5650     6.6675 
   H  82    7.8169     6.4222     5.0382     6.5238     5.7862     5.8342 
   H  83    8.1225     6.8485     4.5736     5.9635     5.4115     5.6039 
   H  84   11.5911    10.6442     3.0311     3.1645     3.9388     4.8128 
   H  85   10.9486    10.0717     3.6737     3.9512     4.6241     5.4478 
   H  86    3.2380     2.3716     9.4720    10.7582    10.3357    10.5071 
   H  87    1.2347     1.8396    11.6949    12.9473    12.5688    12.7470 
   H  88    6.8179     6.9530     9.5087    10.1726    10.5083    11.1030 
   H  89    2.1943     3.1512    11.9779    13.1169    12.8976    13.1712 
   H  90    1.4331     2.4059    12.0065    13.2159    12.8992    13.1135 
   H  91    5.8396     5.5822     8.4245     9.3274     9.4068     9.8823 
   H  92    5.7842     5.2692     7.8014     8.8052     8.7678     9.1886 
   H  93    6.6610     6.1150     7.1859     8.0959     8.1697     8.6593 
   H  94    5.0675     5.1724     9.6953    10.6078    10.6739    11.1288 
   H  95    4.2029     4.4186    10.2062    11.2039    11.1684    11.5627 
   H  96    4.1338     4.0018     9.5273    10.5964    10.4738    10.8255 
   H  97    3.6200     4.0130    10.7370    11.7758    11.6887    12.0493 
   H  98   10.8833     9.7776     2.2947     3.1693     3.2946     3.9746 
   H  99   11.5892    10.4327     1.5290     2.4138     2.5234     3.2653 
   H 100    6.5442     6.8484    10.1811    10.8633    11.1800    11.7600 
   H 101    5.7153     6.1257    10.5677    11.3519    11.5606    12.0830 
   H 102    5.4718     5.6450     9.8046    10.6524    10.7919    11.2847 
   H 103    7.8967     7.1613     5.8424     6.6954     6.8355     7.3833 
   H 104    8.3575     7.7649     6.1508     6.8129     7.1508     7.7870 
   H 105    7.6492     7.1823     6.9583     7.6744     7.9576     8.5554 
   H 106    4.0750     4.6402    11.0837    12.0534    12.0502    12.4552 
   H 107    4.0601     4.9340    11.9551    12.9091    12.9235    13.3319 
   H 108    3.1878     4.1516    12.0806    13.1222    13.0292    13.3762 
   H 109   13.0465    11.9771     2.0509     1.4933     2.6729     3.6583 
   H 110   12.3679    11.3503     2.3985     2.2509     3.2016     4.1398 
   H 111    2.7431     1.2347    10.1773    11.5718    10.9697    11.0157 
   H 112    0.6200     2.1114    12.5977    13.8584    13.4653    13.6277 
   H 113    0.6201     2.2901    13.2999    14.5971    14.1468    14.2681 
   H 114    0.6201     1.5200    12.8087    14.1565    13.6262    13.6985 
   H 115    1.5200     0.6201    12.0131    13.4132    12.7950    12.8139 
   H 116    2.2901     0.6201    11.2716    12.7029    12.0297    12.0166 
   H 117    2.1114     0.6200    10.8133    12.1948    11.6130    11.6666 
   H 118   12.1089    10.8136     0.6199     2.2159     1.4537     1.9762 
   H 119   14.3830    13.2356     2.2160     0.6200     2.2160     3.1610 
   H 120   12.2985    10.8576     1.8743     3.3268     1.8396     1.4157 
   H 121   15.0646    13.6516     2.8379     2.8744     1.8397     1.4158 
   H 122   12.6995    11.1423     3.4493     4.7470     3.1408     2.2901 
   H 123   14.2875    12.7091     4.2849     5.1830     3.6200     2.6200 

              C  55      C  56      C  57      C  58      H  59      H  60
              ------------------------------------------------------------------
   C  55    0.0000 
   C  56    1.7321     0.0000 
   C  57    1.0000     2.0000     0.0000 
   C  58    1.7321     1.7321     1.0000     0.0000 
   H  59    6.0287     7.3023     6.8047     7.7312     0.0000 
   H  60    7.3940     8.7614     8.0951     9.0557     1.5430     0.0000 
   H  61    9.1566    10.4062     9.9164    10.8538     3.1286     1.9400 
   H  62    5.5092     7.0715     6.0607     7.0534     1.9485     2.3470 
   H  63    7.5995     9.2207     8.0400     9.0400     3.3436     2.4849 
   H  64    6.8524     8.4956     7.2647     8.2642     3.1530     2.6764 
   H  65    9.3425    10.9076     9.8450    10.8440     4.2509     2.8382 
   H  66    8.5687     9.5752     9.4405    10.3006     2.8942     2.6607 
   H  67    9.3242    10.3878    10.1705    11.0531     3.4665     2.8382 
   H  68    8.9305    10.1046     9.7309    10.6458     2.9325     2.0402 
   H  69    5.3573     6.5822     6.1687     7.0740     0.7439     2.2831 
   H  70    4.6627     5.8176     5.5177     6.3912     1.5409     3.0781 
   H  71    7.4662     8.9531     8.0697     9.0562     2.1659     1.0000 
   H  72    6.9736     8.5376     7.5003     8.4968     2.4042     1.7346 
   H  73    6.2406     7.7570     6.8307     7.8184     1.6626     1.5930 
   H  74    9.5709    10.8435    10.3151    11.2601     3.5508     2.2671 
   H  75    9.6864    11.0446    10.3752    11.3417     3.7606     2.2931 
   H  76    9.6170    11.1618    10.1416    11.1393     4.3696     2.8995 
   H  77    6.7150     8.2019     7.3273     8.3114     1.6482     1.1303 
   H  78    6.9557     8.3319     7.6555     8.6161     1.1793     0.4397 
   H  79    7.7880     9.1927     8.4580     9.4289     2.0374     0.5085 
   H  80    9.6361    11.2915     9.9996    10.9947     5.2908     4.0734 
   H  81    5.9385     7.6158     6.2946     7.2916     3.2567     3.2568 
   H  82    5.0795     6.7699     5.4184     6.4150     3.3194     3.6990 
   H  83    4.9638     6.5792     5.4551     6.4529     2.4673     3.0377 
   H  84    4.9827     5.6698     5.9561     6.6678     2.8095     4.2654 
   H  85    5.5142     6.3441     6.4578     7.2299     2.1661     3.5427 
   H  86    9.7940    11.4651    10.1241    11.1151     5.6152     4.4309 
   H  87   12.0286    13.7040    12.3369    13.3234     7.6428     6.2950 
   H  88   10.7784    12.0927    11.4902    12.4492     4.7905     3.3952 
   H  89   12.5240    14.1509    12.9222    13.9194     7.6269     6.1613 
   H  90   12.4203    14.0798    12.7608    13.7519     7.8242     6.4201 
   H  91    9.4377    10.8822    10.0619    11.0456     3.7393     2.1964 
   H  92    8.6963    10.1880     9.2834    10.2735     3.2444     1.7612 
   H  93    8.2412     9.6586     8.8970     9.8723     2.5061     0.9659 
   H  94   10.6541    12.1287    11.2440    12.2345     5.0199     3.4769 
   H  95   11.0275    12.5599    11.5573    12.5549     5.6233     4.0948 
   H  96   10.2562    11.8189    10.7555    11.7548     5.0640     3.5858 
   H  97   11.4807    13.0431    11.9736    12.9732     6.2113     4.6967 
   H  98    3.8983     4.9337     4.8104     5.6288     2.4759     4.0117 
   H  99    3.3165     4.1977     4.2771     5.0251     3.2729     4.8080 
   H 100   11.4140    12.7522    12.1072    13.0730     5.4523     4.0203 
   H 101   11.6718    13.0812    12.3118    13.2929     5.8312     4.3237 
   H 102   10.8473    12.2842    11.4692    12.4540     5.0868     3.5547 
   H 103    7.0449     8.3776     7.7730     8.7230     1.1124     0.4451 
   H 104    7.5452     8.7663     8.3327     9.2544     1.5294     1.0342 
   H 105    8.2575     9.5432     9.0032     9.9467     2.2428     1.0318 
   H 106   11.9250    13.4529    12.4551    13.4529     6.4649     4.9261 
   H 107   12.8008    14.3297    13.3260    14.3243     7.3193     5.7775 
   H 108   12.7895    14.3678    13.2564    14.2564     7.5533     6.0319 
   H 109    4.1333     4.3500     5.1306     5.6447     4.3854     5.9023 
   H 110    4.4611     4.9256     5.4579     6.0756     3.6426     5.1412 
   H 111   10.2152    11.9311    10.4096    11.3739     6.7582     5.7290 
   H 112   12.8949    14.5791    13.1787    14.1603     8.5526     7.1916 
   H 113   13.5052    15.2057    13.7419    14.7131     9.3587     8.0258 
   H 114   12.9054    14.6192    13.0967    14.0570     9.0654     7.8154 
   H 115   11.9908    13.7148    12.1352    13.0829     8.5294     7.3996 
   H 116   11.1775    12.9053    11.2970    12.2380     7.9865     6.9608 
   H 117   10.8682    12.5836    11.0619    12.0251     7.2936     6.1920 
   H 118    1.9696     2.9537     2.9447     3.6729     4.3519     5.8297 
   H 119    3.9407     3.5405     4.8590     5.1141     5.8414     7.3734 
   H 120    0.6200     2.2901     1.4158     2.2900     5.4424     6.7883 
   H 121    2.2901     0.6200     2.6201     2.2901     7.5581     9.0481 
   H 122    1.4158     2.6200     0.6200     1.4157     6.7641     7.9796 
   H 123    2.2901     2.2901     1.4158     0.6200     8.2202     9.5060 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    4.2855     0.0000 
   H  63    3.8882     2.2128     0.0000 
   H  64    4.3419     1.6310     0.7970     0.0000 
   H  65    3.2031     3.8390     1.8778     2.6726     0.0000 
   H  66    1.8847     4.6766     5.1153     5.3323     4.9204     0.0000 
   H  67    1.4196     5.0728     5.1376     5.4783     4.6200     0.8769 
   H  68    0.6450     4.3482     4.2672     4.6329     3.7798     1.2400 
   H  69    3.8269     2.0772     3.8521     3.5317     4.9294     3.3427 
   H  70    4.5908     2.4700     4.4711     4.0518     5.6748     3.9236 
   H  71    2.5589     2.0319     1.4915     1.7925     2.1060     3.6267 
   H  72    3.4350     1.4674     0.9433     0.9433     2.3716     4.3934 
   H  73    3.5154     0.8057     1.7925     1.4915     3.1721     4.0840 
   H  74    0.4683     4.5878     3.9720     4.4942     3.0606     2.2734 
   H  75    1.1233     4.4563     3.4744     4.0881     2.3245     3.0079 
   H  76    3.0231     4.1078     2.2281     3.0176     0.3800     4.8031 
   H  77    3.0187     1.3273     1.6998     1.6433     2.7956     3.7260 
   H  78    2.3504     1.9627     2.4528     2.5111     3.0900     2.8526 
   H  79    1.8128     2.5568     2.2276     2.5622     2.3474     2.8987 
   H  80    4.7107     4.3433     2.1322     2.7985     1.5143     6.3790 
   H  81    5.0925     1.3471     1.8217     1.0255     3.6981     5.8166 
   H  82    5.6144     1.4158     2.6726     1.8778     4.5380     6.0923 
   H  83    4.9773     0.6950     2.6421     1.9301     4.3935     5.2915 
   H  84    5.3046     4.1512     6.0579     5.7035     7.0542     4.0439 
   H  85    4.5086     3.7504     5.4923     5.2159     6.3621     3.2790 
   H  86    5.0901     4.5826     2.3886     2.9985     1.8915     6.7572 
   H  87    6.4202     6.7954     4.5842     5.2338     3.4641     8.2598 
   H  88    1.7577     5.6083     4.5535     5.2069     3.1407     3.4074 
   H  89    5.8888     7.1062     4.9303     5.6730     3.3874     7.7715 
   H  90    6.3670     7.1062     4.8960     5.5866     3.5854     8.2337 
   H  91    1.8305     4.0276     2.7092     3.3924     1.4346     3.6550 
   H  92    2.2423     3.2253     1.8523     2.5166     1.1156     3.8460 
   H  93    1.6484     2.9369     2.2431     2.7098     1.9923     3.0307 
   H  94    2.7563     5.1843     3.5240     4.2935     1.7270     4.6403 
   H  95    3.6062     5.5188     3.6063     4.4026     1.7320     5.4903 
   H  96    3.5240     4.7520     2.7563     3.5531     0.9137     5.3614 
   H  97    4.2638     5.9770     3.9524     4.7459     2.1385     6.1482 
   H  98    5.4989     3.1330     5.2587     4.7606     6.5647     4.6867 
   H  99    6.2793     3.7899     5.9639     5.4194     7.3322     5.3803 
   H 100    2.4516     6.1664     4.9296     5.6300     3.3362     4.0751 
   H 101    3.0448     6.2816     4.7687     5.5226     3.0000     4.8032 
   H 102    2.5566     5.4253     3.8966     4.6467     2.1649     4.4185 
   H 103    2.1664     2.2192     2.7494     2.8258     3.2666     2.5430 
   H 104    1.6428     3.0623     3.5191     3.6755     3.6884     1.6679 
   H 105    0.9276     3.3766     3.2474     3.5890     3.0116     1.9451 
   H 106    4.2105     6.4167     4.4876     5.2846     2.6216     6.0828 
   H 107    4.9324     7.2920     5.3389     6.1354     3.4849     6.7754 
   H 108    5.4430     7.2969     5.2168     5.9993     3.4618     7.3193 
   H 109    7.0352     5.3380     7.4348     6.9630     8.6210     5.7365 
   H 110    6.2387     4.7504     6.7809     6.3558     7.8914     4.9543 
   H 111    6.5409     5.4271     3.4160     3.7987     3.3533     8.1628 
   H 112    7.2301     7.7007     5.4916     6.1282     4.3551     9.0888 
   H 113    8.1055     8.4201     6.2258     6.8205     5.1962     9.9616 
   H 114    8.1048     7.9748     5.8248     6.3511     5.0409     9.9202 
   H 115    7.9494     7.2645     5.2067     5.6343     4.7700     9.6886 
   H 116    7.7074     6.6018     4.6429     4.9842     4.5048     9.3687 
   H 117    6.8556     6.0338     3.9670     4.4028     3.6531     8.5440 
   H 118    7.4526     4.3482     6.5576     5.9043     8.1210     6.6886 
   H 119    8.5455     6.5931     8.7565     8.2229    10.0439     7.2219 
   H 120    8.5672     4.8893     6.9849     6.2416     8.7231     8.0325 
   H 121   10.6301     7.4663     9.6418     8.9339    11.2888     9.7007 
   H 122    9.8426     5.8517     7.7427     6.9561     9.5767     9.4844 
   H 123   11.3321     7.4385     9.3604     8.5750    11.1891    10.8379 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8769     0.0000 
   H  69    4.0145     3.5733     0.0000 
   H  70    4.6619     4.2966     0.7970     0.0000 
   H  71    3.6980     2.8440     2.8255     3.5695     0.0000 
   H  72    4.5380     3.6979     2.9122     3.5505     0.8768     0.0000 
   H  73    4.3935     3.6267     2.0742     2.6798     1.2400     0.8768 
   H  74    1.6788     1.0506     4.2614     5.0332     2.7490     3.6215 
   H  75    2.4712     1.7679     4.5001     5.2937     2.4710     3.2958 
   H  76    4.4422     3.6259     5.0695     5.8317     2.2732     2.6458 
   H  77    3.9651     3.1692     2.2130     2.9094     0.7525     0.7734 
   H  78    3.1371     2.3866     1.9017     2.6889     1.0629     1.5985 
   H  79    2.9284     2.0726     2.7714     3.5624     0.7715     1.6342 
   H  80    6.1235     5.2730     5.8838     6.5537     3.1580     3.0074 
   H  81    6.0924     5.2915     3.4232     3.7606     2.5559     1.6921 
   H  82    6.4759     5.7289     3.2905     3.4433     3.1721     2.3716 
   H  83    5.7290     5.0241     2.4140     2.6040     2.7021     2.0481 
   H  84    4.9062     4.8394     2.2063     1.6888     4.9753     5.1186 
   H  85    4.1320     4.0431     1.6888     1.4516     4.3147     4.5491 
   H  86    6.5033     5.6530     6.1912     6.8449     3.5004     3.2944 
   H  87    7.8144     7.0506     8.2749     8.9715     5.4779     5.4428 
   H  88    2.6457     2.2731     5.5154     6.2969     3.6259     4.4422 
   H  89    7.2153     6.5336     8.3149     9.0621     5.4933     5.6654 
   H  90    7.7343     7.0069     8.4817     9.2012     5.6615     5.7116 
   H  91    3.2463     2.4489     4.4788     5.2726     1.9971     2.7080 
   H  92    3.6262     2.7603     3.9560     4.7297     1.2349     1.8507 
   H  93    2.9208     2.0442     3.2425     4.0347     0.9724     1.8362 
   H  94    4.0622     3.4003     5.7591     6.5523     3.1879     3.7774 
   H  95    4.9340     4.2513     6.3483     7.1295     3.6259     4.0601 
   H  96    4.9272     4.1517     5.7645     6.5259     2.9638     3.2847 
   H  97    5.5843     4.9089     6.9273     7.7005     4.1592     4.5097 
   H  98    5.4719     5.1728     1.7320     0.9349     4.4655     4.3663 
   H  99    6.1902     5.9339     2.5290     1.7320     5.2402     5.0942 
   H 100    3.2847     2.9638     6.1829     6.9688     4.1517     4.9271 
   H 101    4.0601     3.6260     6.5738     7.3698     4.2513     4.9340 
   H 102    3.7774     3.1879     5.8305     6.6274     3.4003     4.0622 
   H 103    2.8573     2.1379     1.8560     2.6529     1.3194     1.9101 
   H 104    2.0201     1.4046     2.1947     2.9493     2.0325     2.7430 
   H 105    1.8966     1.0446     2.9637     3.7461     1.8026     2.6533 
   H 106    5.4435     4.8480     7.1969     7.9838     4.5100     4.9583 
   H 107    6.0828     5.5562     8.0546     8.8441     5.3852     5.8321 
   H 108    6.6833     6.0828     8.2719     9.0467     5.5055     5.8303 
   H 109    6.6074     6.5704     3.6918     2.9753     6.5172     6.5226 
   H 110    5.8223     5.7738     2.9752     2.3121     5.7943     5.8547 
   H 111    7.9482     7.0898     7.2572     7.8357     4.7519     4.3589 
   H 112    8.6062     7.8675     9.1877     9.8853     6.3870     6.3556 
   H 113    9.4829     8.7421     9.9781    10.6598     7.1968     7.1151 
   H 114    9.5096     8.7271     9.6471    10.2939     6.9286     6.7457 
   H 115    9.3688     8.5440     9.0587     9.6579     6.4561     6.1482 
   H 116    9.1224     8.2730     8.4730     9.0338     5.9861     5.5843 
   H 117    8.2731     7.4302     7.8189     8.4189     5.2359     4.9090 
   H 118    7.4772     7.1594     3.6288     2.8660     6.0958     5.7804 
   H 119    8.0961     8.0790     5.1258     4.3692     7.9381     7.8707 
   H 120    8.7723     8.3559     4.7846     4.1129     6.8480     6.3539 
   H 121   10.5316    10.2968     6.8253     6.0434     9.2976     8.9259 
   H 122   10.1824     9.6964     6.1679     5.5692     7.8793     7.2611 
   H 123   11.5769    11.1454     7.5805     6.9187     9.4579     8.8627 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    3.7994     0.0000 
   H  75    3.6506     0.7970     0.0000 
   H  76    3.4074     2.8342     2.0678     0.0000 
   H  77    0.5218     3.2880     3.1290     2.9964     0.0000 
   H  78    1.2569     2.6956     2.7307     3.1938     0.8768     0.0000 
   H  79    1.7574     2.0515     1.9235     2.3947     1.2401     0.8768 
   H  80    3.8839     4.5746     3.8296     1.7733     3.6713     4.2199 
   H  81    1.7337     5.3045     4.9838     4.0418     2.1275     2.9745 
   H  82    2.1060     5.8770     5.6419     4.8708     2.5961     3.3459 
   H  83    1.4956     5.2826     5.1444     4.6865     2.0172     2.6444 
   H  84    4.2743     5.7725     6.2210     7.1545     4.4104     3.9657 
   H  85    3.7431     4.9767     5.4358     6.4418     3.8085     3.2761 
   H  86    4.1671     4.9503     4.2009     2.1385     3.9835     4.5633 
   H  87    6.3190     6.1427     5.3460     3.4849     6.0672     6.5152 
   H  88    4.8031     1.2908     1.1556     2.8059     4.2813     3.8348 
   H  89    6.5138     5.5425     4.7694     3.2637     6.1728     6.4548 
   H  90    6.5815     6.0556     5.2654     3.5436     6.2920     6.6729 
   H  91    3.2364     1.6343     0.8924     1.2023     2.7346     2.5901 
   H  92    2.4578     2.2127     1.6309     1.1383     1.9870     2.0655 
   H  93    2.1312     1.7880     1.5201     1.9906     1.6099     1.3502 
   H  94    4.4184     2.3913     1.6332     1.3470     3.9397     3.8672 
   H  95    4.8031     3.2589     2.4853     1.4157     4.3687     4.4473 
   H  96    4.0751     3.2680     2.4728     0.6950     3.6792     3.8875 
   H  97    5.2951     3.9119     3.1422     1.8914     4.8875     5.0322 
   H  98    3.4895     5.9471     6.2257     6.7361     3.7773     3.6178 
   H  99    4.2210     6.7308     7.0209     7.5131     4.5383     4.4117 
   H 100    5.3613     1.9839     1.7320     2.9702     4.8416     4.4591 
   H 101    5.4904     2.5866     2.0885     2.6200     4.9858     4.7498 
   H 102    4.6402     2.1452     1.4669     1.7874     4.1426     3.9680 
   H 103    1.5502     2.5442     2.6674     3.3394     1.1911     0.3150 
   H 104    2.4251     2.0927     2.4683     3.6754     2.0586     1.1847 
   H 105    2.6234     1.3137     1.5938     2.9395     2.1457     1.4271 
   H 106    5.6972     3.8111     3.0977     2.3136     5.2564     5.2957 
   H 107    6.5740     4.5068     3.8461     3.1864     6.1324     6.1552 
   H 108    6.6306     5.0492     4.3253     3.2349     6.2310     6.3748 
   H 109    5.6486     7.5029     7.9355     8.7535     5.8808     5.5642 
   H 110    4.9885     6.7065     7.1455     8.0108     5.1841     4.8171 
   H 111    5.1842     6.4139     5.6680     3.6056     5.1111     5.7993 
   H 112    7.2319     6.9281     6.1355     4.3519     6.9807     7.4202 
   H 113    7.9915     7.8049     7.0120     5.2100     7.7659     8.2401 
   H 114    7.6142     7.8455     7.0486     5.1185     7.4388     7.9880 
   H 115    6.9923     7.7470     6.9609     4.9268     6.8825     7.5171 
   H 116    6.3988     7.5525     6.7874     4.7206     6.3407     7.0340 
   H 117    5.7523     6.6895     5.9199     3.8556     5.6460     6.2943 
   H 118    4.9489     7.8900     8.1032     8.3462     5.3538     5.4060 
   H 119    6.9941     9.0131     9.4394    10.1945     7.2716     7.0195 
   H 120    5.6213     8.9770     9.0795     8.9971     6.0971     6.3495 
   H 121    8.1231    11.0758    11.3161    11.5303     8.5502     8.6254 
   H 122    6.6404    10.2255    10.2384     9.8864     7.1488     7.5419 
   H 123    8.2179    11.7299    11.7825    11.4950     8.7199     9.0665 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    3.6350     0.0000 
   H  81    3.2797     3.7085     0.0000 
   H  82    3.8256     4.5826     0.8768     0.0000 
   H  83    3.2507     4.7270     1.2400     0.8768     0.0000 
   H  84    4.7738     8.0806     5.4495     5.1021     4.2819     0.0000 
   H  85    4.0495     7.4554     5.0884     4.8603     4.0002     0.7970 
   H  86    4.0001     0.3800     3.8555     4.7206     4.9267     8.3934 
   H  87    5.8101     2.4522     6.0909     6.9507     7.1636    10.4509 
   H  88    3.0636     4.5539     6.1250     6.7954     6.2979     7.0618 
   H  89    5.6547     2.9379     6.6278     7.5044     7.5723    10.4179 
   H  90    5.9229     2.7885     6.4849     7.3539     7.5136    10.6324 
   H  91    1.7134     2.9448     4.3501     5.0789     4.6893     6.4054 
   H  92    1.2570     2.5330     3.4750     4.2155     3.8668     6.0190 
   H  93    0.4734     3.3721     3.5249     4.1390     3.6243     5.2194 
   H  94    2.9909     2.9056     5.3060     6.1022     5.8162     7.6696 
   H  95    3.5899     2.4522     5.4278     6.2700     6.1022     8.3474 
   H  96    3.0790     1.6778     4.5762     5.4278     5.3060     7.8455 
   H  97    4.1890     2.4522     5.7624     6.6237     6.5278     8.9593 
   H  98    4.4931     7.3719     4.3134     3.8317     3.0851     1.4516 
   H  99    5.2877     8.0894     4.8776     4.2980     3.6377     1.6888 
   H 100    3.6533     4.6314     6.5860     7.2968     6.8485     7.7561 
   H 101    3.8912     4.1078     6.5220     7.2920     6.9400     8.2986 
   H 102    3.0961     3.3952     5.6451     6.4166     6.0772     7.6545 
   H 103    0.9533     4.4582     3.2772     3.6187     2.8880     3.8210 
   H 104    1.3950     5.0269     4.1540     4.4731     3.7106     3.7530 
   H 105    1.0319     4.4425     4.2576     4.7292     4.0649     4.6293 
   H 106    4.4275     3.1297     6.3086     7.1567     7.0000     9.1518 
   H 107    5.2832     3.8390     7.1568     8.0111     7.8714     9.9804 
   H 108    5.5254     3.4558     7.0000     7.8713     7.8279    10.2886 
   H 109    6.4077     9.5281     6.5074     5.9706     5.2714     1.7321 
   H 110    5.6486     8.8492     5.9816     5.5206     4.7636     0.9350 
   H 111    5.3380     1.8397     4.4106     5.1927     5.6146     9.4583 
   H 112    6.7025     3.3596     6.9634     7.8154     8.0562    11.3613 
   H 113    7.5420     4.1078     7.6035     8.4365     8.7365    12.1635 
   H 114    7.3518     3.7751     7.0617     7.8675     8.2352    11.8491 
   H 115    6.9700     3.3363     6.2450     7.0105     7.4547    11.2642 
   H 116    6.5638     3.0000     5.5128     6.2450     6.7399    10.6695 
   H 117    5.7756     2.1650     5.0501     5.8406     6.2450    10.0242 
   H 118    6.2753     8.6814     5.1685     4.4266     3.9872     3.0138 
   H 119    7.8753    10.8751     7.6569     7.0206     6.4201     3.2422 
   H 120    7.1771     9.0293     5.3379     4.4849     4.3471     4.5696 
   H 121    9.4947    11.7324     8.0822     7.2500     7.0074     5.7218 
   H 122    8.3152     9.6484     5.9624     5.0870     5.2144     6.1752 
   H 123    9.8630    11.2665     7.5824     6.7070     6.8146     7.2585 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    7.7812     0.0000 
   H  87    9.7891     2.2400     0.0000 
   H  88    6.2655     4.9003     5.6200     0.0000 
   H  89    9.7040     2.8867     1.3134     4.7954     0.0000 
   H  90    9.9471     2.6368     0.5870     5.4198     0.7971     0.0000 
   H  91    5.6488     3.3188     4.6056     1.8513     4.1809     4.5890 
   H  92    5.3036     2.9115     4.5746     2.7034     4.4010     4.6693 
   H  93    4.4830     3.7464     5.4501     2.6744     5.2329     5.5335 
   H  94    6.9048     3.2203     3.8536     1.7876     3.1531     3.7002 
   H  95    7.6006     2.7014     3.0000     2.6200     2.2846     2.8250 
   H  96    7.1284     1.9817     2.8994     2.9703     2.5757     2.8996 
   H  97    8.2206     2.6200     2.4522     3.2069     1.6310     2.2129 
   H  98    1.6889     7.6463     9.8082     7.2180     9.9485    10.0600 
   H  99    2.2063     8.3516    10.5346     8.0058    10.7106    10.8022 
   H 100    6.9600     4.9516     5.3850     0.6950     4.4395     5.1205 
   H 101    7.5092     4.3930     4.5826     1.4158     3.5832     4.2850 
   H 102    6.8763     3.7120     4.2730     1.3471     3.4794     4.0792 
   H 103    3.1026     4.8085     6.7151     3.7341     6.6025     6.8514 
   H 104    2.9704     5.3938     7.1459     3.3733     6.8808     7.2176 
   H 105    3.8471     4.8193     6.4241     2.5518     6.0769     6.4556 
   H 106    8.3922     3.3110     2.9813     2.9109     1.9301     2.6421 
   H 107    9.2134     3.9666     3.1408     3.4641     1.8778     2.6727 
   H 108    9.5424     3.5063     2.3257     4.1309     1.0254     1.8216 
   H 109    2.5291     9.8156    11.9462     8.7927    12.0054    12.1687 
   H 110    1.7321     9.1478    11.2496     7.9961    11.2695    11.4547 
   H 111    8.9078     1.4674     2.2901     6.3493     3.4355     2.8611 
   H 112   10.6954     3.1297     0.9138     6.3056     1.5992     0.8858 
   H 113   11.5109     3.8390     1.7321     7.1725     2.4187     1.7576 
   H 114   11.2304     3.4559     1.7271     7.3470     2.8003     2.0228 
   H 115   10.6905     2.9703     2.0438     7.4278     3.3355     2.5475 
   H 116   10.1311     2.6200     2.4522     7.3795     3.7599     3.0231 
   H 117    9.4532     1.7876     1.8332     6.5028     3.0828     2.4199 
   H 118    3.5577     8.9013    11.1303     9.1416    11.4449    11.4533 
   H 119    4.0392    11.1451    13.3129    10.3030    13.4312    13.5613 
   H 120    5.0475     9.1923    11.4288    10.1767    11.9114    11.8152 
   H 121    6.4359    11.9184    14.1584    12.3395    14.5665    14.5203 
   H 122    6.6166     9.7543    11.9494    11.3687    12.5817    12.3891 
   H 123    7.8039    11.3687    13.5571    12.9010    14.2007    14.0020 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    0.8768     0.0000 
   H  93    1.2400     0.8769     0.0000 
   H  94    1.2806     1.9611     2.5180     0.0000 
   H  95    1.9642     2.4077     3.1314     0.8768     0.0000 
   H  96    1.7065     1.8267     2.6605     1.2400     0.8768     0.0000 
   H  97    2.6058     2.9715     3.7401     1.5221     0.6582     1.2250 
   H  98    6.2047     5.6455     4.9659     7.4838     8.0498     7.4286 
   H  99    7.0000     6.4306     5.7607     8.2786     8.8369     8.2039 
   H 100    2.2385     3.1153     3.2337     1.7320     2.4324     2.9721 
   H 101    2.2543     3.0836     3.4315     1.2733     1.7321     2.4325 
   H 102    1.4097     2.2136     2.6267     0.4920     1.2731     1.7320 
   H 103    2.6322     2.2015     1.4089     3.9124     4.5393     4.0276 
   H 104    2.7284     2.5733     1.6965     3.9541     4.6925     4.3271 
   H 105    1.8984     1.9141     1.0861     3.0915     3.8542     3.5561 
   H 106    2.7466     3.2827     3.9603     1.4955     0.8982     1.7336 
   H 107    3.5862     4.1558     4.8132     2.3115     1.7733     2.5835 
   H 108    3.9008     4.3171     5.0707     2.7020     1.9419     2.5558 
   H 109    8.0766     7.6297     6.8666     9.3502     9.9970     9.4483 
   H 110    7.3040     6.8811     6.1028     8.5743     9.2341     8.7046 
   H 111    4.7845     4.3325     5.1340     4.6314     4.0130     3.3952 
   H 112    5.4364     5.4591     6.3317     4.5826     3.7086     3.7345 
   H 113    6.3078     6.3062     7.1813     5.4575     4.5826     4.6036 
   H 114    6.2784     6.1549     7.0299     5.5793     4.7270     4.5826 
   H 115    6.1262     5.8505     6.7037     5.6408     4.8517     4.5067 
   H 116    5.9182     5.5268     6.3458     5.6146     4.9003     4.4106 
   H 117    5.0559     4.6980     5.5332     4.7390     4.0347     3.5339 
   H 118    7.9788     7.3241     6.7454     9.2404     9.7212     9.0214 
   H 119    9.5587     9.0809     8.3392    10.8358    11.4643    10.8894 
   H 120    8.8217     8.0774     7.6284    10.0358    10.4076     9.6368 
   H 121   11.1970    10.5299     9.9646    12.4556    12.9179    12.1964 
   H 122    9.8764     9.0746     8.7408    11.0292    11.3005    10.4817 
   H 123   11.4533    10.6638    10.2984    12.6221    12.9100    12.0957 

              H  97      H  98      H  99      H 100      H 101      H 102
              ------------------------------------------------------------------
   H  97    0.0000 
   H  98    8.6130     0.0000 
   H  99    9.3944     0.7971     0.0000 
   H 100    2.9333     7.8935     8.6835     0.0000 
   H 101    2.1385     8.3037     9.1001     0.8768     0.0000 
   H 102    1.8689     7.5622     8.3592     1.2400     0.8769     0.0000 
   H 103    5.1419     3.5878     4.3848     4.3793     4.7254     3.9745 
   H 104    5.3320     3.8563     4.6383     4.0581     4.5504     3.9066 
   H 105    4.5018     4.6701     5.4608     3.2234     3.6799     3.0305 
   H 106    0.6949     8.9092     9.6996     2.5121     1.6532     1.6684 
   H 107    1.4158     9.7717    10.5636     2.9378     2.0699     2.3805 
   H 108    1.3471     9.9599    10.7415     3.6773     2.8009     2.9083 
   H 109   10.5938     2.2065     1.6889     9.4868    10.0183     9.3567 
   H 110    9.8375     1.6889     1.4514     8.6903     9.2264     8.5719 
   H 111    3.7759     8.5590     9.2060     6.3606     5.7415     5.1224 
   H 112    3.0986    10.7213    11.4462     6.0000     5.1581     4.9650 
   H 113    3.9665    11.4785    12.1897     6.8507     6.0000     5.8348 
   H 114    4.1685    11.0776    11.7633     7.1010     6.2843     6.0000 
   H 115    4.3935    10.3946    11.0465     7.2828     6.5279     6.1022 
   H 116    4.5380     9.7338    10.3599     7.3165     6.6237     6.0963 
   H 117    3.6980     9.1611     9.8199     6.4445     5.7624     5.2217 
   H 118   10.2373     2.0054     1.3522     9.8040    10.1533     9.3714 
   H 119   12.0512     3.5047     2.8035    10.9970    11.5241    10.8537 
   H 120   10.8614     3.3948     2.8826    10.8086    11.0581    10.2314 
   H 121   13.4180     5.1321     4.3631    13.0082    13.3716    12.5908 
   H 122   11.6918     4.9389     4.4864    11.9683    12.1306    11.2769 
   H 123   13.3078     6.1833     5.6035    13.5144    13.7057    12.8582 

              H 103      H 104      H 105      H 106      H 107      H 108
              ------------------------------------------------------------------
   H 103    0.0000 
   H 104    0.8769     0.0000 
   H 105    1.2401     0.8768     0.0000 
   H 106    5.3677     5.4482     4.5869     0.0000 
   H 107    6.2166     6.2545     5.3843     0.8769     0.0000 
   H 108    6.4769     6.6264     5.7778     1.2400     0.8769     0.0000 
   H 109    5.4579     5.4682     6.3418    10.8211    11.6612    11.9329 
   H 110    4.6962     4.6774     5.5522    10.0503    10.8858    11.1729 
   H 111    6.0707     6.7294     6.2180     4.4626     4.9592     4.3108 
   H 112    7.6152     8.0246     7.2839     3.5086     3.4508     2.5760 
   H 113    8.4442     8.8766     8.1467     4.3469     4.2100     3.3348 
   H 114    8.2156     8.7220     8.0458     4.6552     4.6723     3.8024 
   H 115    7.7709     8.3629     7.7646     4.9833     5.1843     4.3589 
   H 116    7.3050     7.9570     7.4263     5.1842     5.5189     4.7519 
   H 117    6.5538     7.1706     6.6069     4.3589     4.7520     4.0301 
   H 118    5.4361     5.8134     6.5910    10.6053    11.4796    11.5770 
   H 119    6.9311     6.9737     7.8457    12.2988    13.1449    13.3943 
   H 120    6.4451     6.9646     7.6633    11.3050    12.1808    12.1712 
   H 121    8.6508     8.9873     9.7879    13.8066    14.6823    14.7505 
   H 122    7.6823     8.2923     8.9207    12.1959    13.0616    12.9553 
   H 123    9.1872     9.7479    10.4183    13.8064    14.6738    14.5743 

              H 109      H 110      H 111      H 112      H 113      H 114
              ------------------------------------------------------------------
   H 109    0.0000 
   H 110    0.7971     0.0000 
   H 111   10.7616    10.1459     0.0000 
   H 112   12.8599    12.1626     2.9283     0.0000 
   H 113   13.6348    12.9497     3.3533     0.8768     0.0000 
   H 114   13.2594    12.6004     2.6913     1.2400     0.8769     0.0000 
   H 115   12.5949    11.9698     1.8415     2.0379     1.9721     1.1120 
   H 116   11.9397    11.3399     1.2347     2.7145     2.8060     1.9721 
   H 117   11.3595    10.7309     0.6534     2.3520     2.7145     2.0379 
   H 118    2.3869     2.5514     9.5791    12.0298    12.7220    12.2191 
   H 119    1.5104     2.3073    12.0079    14.2260    14.9804    14.5648 
   H 120    3.9083     4.1363     9.6412    12.2990    12.9183    12.3292 
   H 121    4.2723     4.9166    12.4303    15.0408    15.6836    15.1139 
   H 122    5.4994     5.7556     9.9724    12.7771    13.3165    12.6518 
   H 123    6.2622     6.6834    11.5532    14.3781    14.9030    14.2235 

              H 115      H 116      H 117      H 118      H 119      H 120
              ------------------------------------------------------------------
   H 115    0.0000 
   H 116    0.8769     0.0000 
   H 117    1.2400     0.8768     0.0000 
   H 118   11.4125    10.6652    10.2174     0.0000 
   H 119   13.8488    13.1556    12.6232     2.7973     0.0000 
   H 120   11.4275    10.6221    10.2936     1.5862     3.9467     0.0000 
   H 121   14.2259    13.4253    13.0815     3.2195     3.2751     2.8059 
   H 122   11.6719    10.8250    10.6225     3.2063     5.3543     1.6201 
   H 123   13.2269    12.3717    12.2008     4.2528     5.7261     2.8059 

              H 121      H 122      H 123
              ---------------------------------
   H 121    0.0000 
   H 122    3.2401     0.0000 
   H 123    2.8059     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.4383013956
   O   2   -0.4567813129
   O   3   -0.3419546615
   O   4   -0.3742409497
   O   5   -0.3456865743
   O   6   -0.2967725782
   O   7   -0.2262231597
   O   8   -0.3852146732
   O   9   -0.2961735250
   O  10   -0.2500593303
   N  11   -0.2597739293
   N  12   -0.3027174516
   N  13   -0.3362109277
   N  14   -0.2357173258
   N  15   -0.2626069821
   C  16    0.0813922458
   C  17    0.1677946560
   C  18    0.0374551054
   C  19    0.1438666819
   C  20    0.0937297758
   C  21    0.0176966700
   C  22    0.1409237150
   C  23   -0.0122760951
   C  24    0.0995854030
   C  25   -0.0194006649
   C  26    0.4039344903
   C  27    0.0183351488
   C  28   -0.0538352011
   C  29   -0.0146267349
   C  30    0.0444891927
   C  31   -0.0333426373
   C  32    0.1870818521
   C  33   -0.0555963475
   C  34   -0.0354189553
   C  35    0.1214015907
   C  36    0.0428647657
   C  37    0.1521009015
   C  38    0.1119643564
   C  39   -0.0085455556
   C  40   -0.0617925542
   C  41    0.3175686779
   C  42   -0.0531818255
   C  43    0.0604903305
   C  44   -0.0335128772
   C  45   -0.0454004181
   C  46    0.0372605988
   C  47   -0.0385347093
   C  48    0.0242147802
   C  49   -0.0126757994
   C  50   -0.0126757994
   C  51    0.0319236502
   C  52    0.0966212171
   C  53    0.0901705314
   C  54    0.0199043342
   C  55   -0.0496348266
   C  56    0.0367641267
   C  57   -0.0429731436
   C  58    0.0275918647
   H  59    0.0548979547
   H  60    0.0394191552
   H  61    0.0774773002
   H  62    0.0375565434
   H  63    0.0300303900
   H  64    0.0300303900
   H  65    0.0632498328
   H  66    0.0269834198
   H  67    0.0269834198
   H  68    0.0269834198
   H  69    0.0465589910
   H  70    0.0465589910
   H  71    0.0237012994
   H  72    0.0237012994
   H  73    0.0237012994
   H  74    0.0299424816
   H  75    0.0299424816
   H  76    0.0401111728
   H  77    0.0258132336
   H  78    0.0258132336
   H  79    0.0258132336
   H  80    0.0937108359
   H  81    0.0236421284
   H  82    0.0236421284
   H  83    0.0236421284
   H  84    0.0280918543
   H  85    0.0280918543
   H  86    0.0659724101
   H  87    0.0490129255
   H  88    0.0488911082
   H  89    0.0306014490
   H  90    0.0306014490
   H  91    0.0230925912
   H  92    0.0230925912
   H  93    0.0230925912
   H  94    0.0237235650
   H  95    0.0237235650
   H  96    0.0237235650
   H  97    0.0594532039
   H  98    0.0282865809
   H  99    0.0282865809
   H 100    0.0241617513
   H 101    0.0241617513
   H 102    0.0241617513
   H 103    0.0523751943
   H 104    0.0523751943
   H 105    0.0523751943
   H 106    0.0254515966
   H 107    0.0254515966
   H 108    0.0254515966
   H 109    0.0491914610
   H 110    0.0491914610
   H 111    0.2100645508
   H 112    0.0390623923
   H 113    0.0390623923
   H 114    0.0390623923
   H 115    0.0390623923
   H 116    0.0390623923
   H 117    0.0390623923
   H 118    0.0831011642
   H 119    0.1028759619
   H 120    0.0625021912
   H 121    0.0836035391
   H 122    0.0632835948
   H 123    0.0829337064


BOND ANGLES
  17    1   26   C3   O3   C2    108.096
  19    2   41   C3   O3   C2    120.001
  24    3   32   C3   O3   C3    119.998
  20    4   46   C3   O3   C3    150.001
  32    5   43   C3   O3   C3    119.999
  35    8  111   C3   O3   HO    119.998
  16   11   26   C3  Nam   C2    108.097
  16   11   27   C3  Nam   C3    125.954
  26   11   27   C2  Nam   C3    125.948
  36   12   49   C3   N3   C3    120.001
  36   12   50   C3   N3   C3    120.001
  49   12   50   C3   N3   C3    119.999
  48   13   51   C3  Nar  Car    125.997
  48   13   52   C3  Nar  Car    126.002
  51   13   52  Car  Nar  Car    108.001
  52   14   53  Car  Nar  Car    108.001
  56   15   58  Car  Nar  Car    120.000
  11   16   17  Nam   C3   C3    107.854
  11   16   18  Nam   C3   C3    132.146
  11   16   59  Nam   C3   HC     66.075
  17   16   18   C3   C3   C3    120.001
  17   16   59   C3   C3   HC    173.929
  18   16   59   C3   C3   HC     66.070
   1   17   16   O3   C3   C3    107.852
   1   17   19   O3   C3   C3    132.149
   1   17   25   O3   C3   C3     72.148
  16   17   19   C3   C3   C3    119.999
  16   17   25   C3   C3   C3    179.974
  19   17   25   C3   C3   C3     60.001
  16   18   22   C3   C3   C2    120.001
  16   18   28   C3   C3   C3    179.974
  16   18   60   C3   C3   HC     90.000
  22   18   28   C2   C3   C3     59.999
  22   18   60   C2   C3   HC    149.999
  28   18   60   C3   C3   HC     90.000
   2   19   17   O3   C3   C3    120.001
   2   19   29   O3   C3   C3     79.999
   2   19   61   O3   C3   HC     40.001
  17   19   29   C3   C3   C3    159.999
  17   19   61   C3   C3   HC    160.002
  29   19   61   C3   C3   HC     39.998
   4   20   23   O3   C3   C3    135.000
   4   20   24   O3   C3   C3    105.001
   4   20   31   O3   C3   C3     39.993
  23   20   24   C3   C3   C3    119.999
  23   20   31   C3   C3   C3     95.007
  24   20   31   C3   C3   C3    144.995
  22   21   23   C2   C3   C3    120.001
  22   21   33   C2   C3   C3    119.998
  22   21   62   C2   C3   HC     60.003
  23   21   33   C3   C3   C3    120.001
  23   21   62   C3   C3   HC    179.974
  33   21   62   C3   C3   HC     59.995
   6   22   18   O2   C2   C3    120.001
   6   22   21   O2   C2   C3    119.998
  18   22   21   C3   C2   C3    120.001
  20   23   21   C3   C3   C3    119.999
  20   23   63   C3   C3   HC     80.006
  20   23   64   C3   C3   HC    159.996
  21   23   63   C3   C3   HC    159.996
  21   23   64   C3   C3   HC     80.006
  63   23   64   HC   C3   HC     79.990
   3   24   20   O3   C3   C3    120.001
   3   24   30   O3   C3   C3    119.998
   3   24   65   O3   C3   HC     60.003
  20   24   30   C3   C3   C3    120.001
  20   24   65   C3   C3   HC    179.974
  30   24   65   C3   C3   HC     59.995
  17   25   66   C3   C3   HC     89.999
  17   25   67   C3   C3   HC    179.974
  17   25   68   C3   C3   HC     89.996
  66   25   67   HC   C3   HC     90.005
  66   25   68   HC   C3   HC    179.974
  67   25   68   HC   C3   HC     90.000
   1   26    7   O3   C2   O2    125.948
   1   26   11   O3   C2  Nam    108.101
   7   26   11   O2   C2  Nam    125.951
  11   27   34  Nam   C3   C3    120.003
  11   27   69  Nam   C3   HC     80.002
  11   27   70  Nam   C3   HC    160.004
  34   27   69   C3   C3   HC    159.994
  34   27   70   C3   C3   HC     79.992
  69   27   70   HC   C3   HC     80.002
  18   28   71   C3   C3   HC     90.000
  18   28   72   C3   C3   HC    179.974
  18   28   73   C3   C3   HC     90.000
  71   28   72   HC   C3   HC     90.000
  71   28   73   HC   C3   HC    179.974
  72   28   73   HC   C3   HC     90.000
  19   29   40   C3   C3   C3    120.003
  19   29   74   C3   C3   HC     80.006
  19   29   75   C3   C3   HC    159.996
  40   29   74   C3   C3   HC    159.991
  40   29   75   C3   C3   HC     80.002
  74   29   75   HC   C3   HC     79.989
  24   30   37   C3   C3   C2    119.998
  24   30   42   C3   C3   C3    120.001
  24   30   76   C3   C3   HC     60.002
  37   30   42   C2   C3   C3    120.001
  37   30   76   C2   C3   HC    179.974
  42   30   76   C3   C3   HC     59.999
  20   31   77   C3   C3   HC     89.999
  20   31   78   C3   C3   HC    179.974
  20   31   79   C3   C3   HC     90.004
  77   31   78   HC   C3   HC     89.996
  77   31   79   HC   C3   HC    179.974
  78   31   79   HC   C3   HC     90.000
   3   32    5   O3   C3   O3    120.001
   3   32   35   O3   C3   C3    119.998
   3   32   80   O3   C3   HC     59.995
   5   32   35   O3   C3   C3    120.001
   5   32   80   O3   C3   HC    179.974
  35   32   80   C3   C3   HC     60.003
  21   33   81   C3   C3   HC     90.001
  21   33   82   C3   C3   HC    179.974
  21   33   83   C3   C3   HC     90.004
  81   33   82   HC   C3   HC     89.995
  81   33   83   HC   C3   HC    179.974
  82   33   83   HC   C3   HC     90.000
  27   34   44   C3   C3   C3    120.003
  27   34   84   C3   C3   HC    159.991
  27   34   85   C3   C3   HC     80.000
  44   34   84   C3   C3   HC     80.006
  44   34   85   C3   C3   HC    159.996
  84   34   85   HC   C3   HC     79.991
   8   35   32   O3   C3   C3    119.998
   8   35   36   O3   C3   C3    120.001
   8   35   86   O3   C3   HC     59.995
  32   35   36   C3   C3   C3    120.001
  32   35   86   C3   C3   HC     60.003
  36   35   86   C3   C3   HC    179.974
  12   36   35   N3   C3   C3    120.001
  12   36   39   N3   C3   C3    120.001
  12   36   87   N3   C3   HC     59.998
  35   36   39   C3   C3   C3    119.999
  35   36   87   C3   C3   HC    179.974
  39   36   87   C3   C3   HC     60.002
   9   37   30   O2   C2   C3    119.998
   9   37   38   O2   C2   C3    120.001
  30   37   38   C3   C2   C3    120.001
  37   38   41   C2   C3   C2    120.001
  37   38   45   C2   C3   C3    119.999
  37   38   88   C2   C3   HC    179.974
  41   38   45   C2   C3   C3    120.001
  41   38   88   C2   C3   HC     59.998
  45   38   88   C3   C3   HC     60.002
  36   39   43   C3   C3   C3    120.001
  36   39   89   C3   C3   HC    159.993
  36   39   90   C3   C3   HC     80.001
  43   39   89   C3   C3   HC     80.006
  43   39   90   C3   C3   HC    159.999
  89   39   90   HC   C3   HC     79.993
  29   40   91   C3   C3   HC     89.997
  29   40   92   C3   C3   HC    179.974
  29   40   93   C3   C3   HC     89.994
  91   40   92   HC   C3   HC     90.000
  91   40   93   HC   C3   HC    179.974
  92   40   93   HC   C3   HC     90.009
   2   41   10   O3   C2   O2    119.999
   2   41   38   O3   C2   C3    120.001
  10   41   38   O2   C2   C3    120.001
  30   42   94   C3   C3   HC     90.001
  30   42   95   C3   C3   HC    179.974
  30   42   96   C3   C3   HC     90.004
  94   42   95   HC   C3   HC     90.000
  94   42   96   HC   C3   HC    179.974
  95   42   96   HC   C3   HC     89.995
   5   43   39   O3   C3   C3    120.001
   5   43   47   O3   C3   C3    119.999
   5   43   97   O3   C3   HC     59.999
  39   43   47   C3   C3   C3    120.001
  39   43   97   C3   C3   HC    179.974
  47   43   97   C3   C3   HC     59.999
  34   44   48   C3   C3   C3    119.999
  34   44   98   C3   C3   HC     79.997
  34   44   99   C3   C3   HC    159.999
  48   44   98   C3   C3   HC    160.004
  48   44   99   C3   C3   HC     80.002
  98   44   99   HC   C3   HC     80.002
  38   45  100   C3   C3   HC     90.001
  38   45  101   C3   C3   HC    179.974
  38   45  102   C3   C3   HC     90.004
 100   45  101   HC   C3   HC     89.995
 100   45  102   HC   C3   HC    179.974
 101   45  102   HC   C3   HC     90.000
   4   46  103   O3   C3   HC     89.997
   4   46  104   O3   C3   HC    179.974
   4   46  105   O3   C3   HC     90.003
 103   46  104   HC   C3   HC     90.009
 103   46  105   HC   C3   HC    179.974
 104   46  105   HC   C3   HC     89.991
  43   47  106   C3   C3   HC     89.999
  43   47  107   C3   C3   HC    179.974
  43   47  108   C3   C3   HC     89.996
 106   47  107   HC   C3   HC     90.005
 106   47  108   HC   C3   HC    179.974
 107   47  108   HC   C3   HC     90.000
  13   48   44  Nar   C3   C3    119.999
  13   48  109  Nar   C3   HC     79.997
  13   48  110  Nar   C3   HC    159.999
  44   48  109   C3   C3   HC    160.004
  44   48  110   C3   C3   HC     80.002
 109   48  110   HC   C3   HC     80.002
  12   49  112   N3   C3   HC     90.001
  12   49  113   N3   C3   HC    179.974
  12   49  114   N3   C3   HC     90.004
 112   49  113   HC   C3   HC     89.995
 112   49  114   HC   C3   HC    179.974
 113   49  114   HC   C3   HC     90.000
  12   50  115   N3   C3   HC     90.004
  12   50  116   N3   C3   HC    179.974
  12   50  117   N3   C3   HC     90.001
 115   50  116   HC   C3   HC     90.000
 115   50  117   HC   C3   HC    179.974
 116   50  117   HC   C3   HC     89.995
  13   51   53  Nar  Car  Car    107.995
  13   51  118  Nar  Car   HC    126.005
  53   51  118  Car  Car   HC    126.000
  13   52   14  Nar  Car  Nar    108.002
  13   52  119  Nar  Car   HC    125.997
  14   52  119  Nar  Car   HC    126.002
  14   53   51  Nar  Car  Car    108.002
  14   53   54  Nar  Car  Car    126.002
  51   53   54  Car  Car  Car    125.996
  53   54   55  Car  Car  Car    120.000
  53   54   56  Car  Car  Car    119.999
  55   54   56  Car  Car  Car    120.001
  54   55   57  Car  Car  Car    120.000
  54   55  120  Car  Car   HC    119.997
  57   55  120  Car  Car   HC    120.003
  15   56   54  Nar  Car  Car    119.999
  15   56  121  Nar  Car   HC    119.999
  54   56  121  Car  Car   HC    120.002
  55   57   58  Car  Car  Car    119.999
  55   57  122  Car  Car   HC    120.008
  58   57  122  Car  Car   HC    119.993
  15   58   57  Nar  Car  Car    120.001
  15   58  123  Nar  Car   HC    119.994
  57   58  123  Car  Car   HC    120.005


TORSION ANGLES
  26    1   17   16      0.026
  26    1   17   19    179.974
  26    1   17   25    179.974
  17    1   26    7    179.974
  17    1   26   11      0.026
  41    2   19   17    179.974
  41    2   19   29      0.026
  41    2   19   61      0.026
  19    2   41   10    179.974
  19    2   41   38      0.026
  20   24    3   32    179.974
  30   24    3   32      0.026
  65   24    3   32      0.026
   5   32    3   24      0.026
  35   32    3   24    179.974
  80   32    3   24    179.974
  23   20    4   46      0.026
  24   20    4   46    179.974
  31   20    4   46      0.026
  20    4   46  103      0.026
  20    4   46  104    179.974
  20    4   46  105    179.974
  43    5   32    3    179.974
  43    5   32   35      0.026
  43    5   32   80    179.974
  32    5   43   39      0.026
  32    5   43   47    179.974
  32    5   43   97    179.974
  32   35    8  111    179.974
  36   35    8  111      0.026
  86   35    8  111    179.974
  26   11   16   17      0.026
  26   11   16   18    179.974
  26   11   16   59    179.974
  27   11   16   17    179.974
  27   11   16   18      0.026
  27   11   16   59      0.026
  16   11   26    1      0.026
  16   11   26    7    179.974
  27   11   26    1    179.974
  27   11   26    7      0.026
  16   11   27   34    179.974
  16   11   27   69      0.026
  16   11   27   70      0.026
  26   11   27   34      0.026
  26   11   27   69    179.974
  26   11   27   70    179.974
  35   36   12   49    179.974
  35   36   12   50      0.026
  39   36   12   49      0.026
  39   36   12   50    179.974
  87   36   12   49      0.026
  87   36   12   50    179.974
  36   12   49  112      0.026
  36   12   49  113      0.026
  36   12   49  114    179.974
  50   12   49  112    179.974
  50   12   49  113    179.974
  50   12   49  114      0.026
  36   12   50  115    179.974
  36   12   50  116      0.026
  36   12   50  117      0.026
  49   12   50  115      0.026
  49   12   50  116    179.974
  49   12   50  117    179.974
  51   13   48   44      0.026
  51   13   48  109    179.974
  51   13   48  110    179.974
  52   13   48   44    179.974
  52   13   48  109      0.026
  52   13   48  110      0.026
  48   13   51   53    179.974
  48   13   51  118      0.026
  52   13   51   53      0.026
  52   13   51  118    179.974
  48   13   52   14    179.974
  48   13   52  119      0.026
  51   13   52   14      0.026
  51   13   52  119    179.974
  53   14   52   13      0.026
  53   14   52  119    179.974
  52   14   53   51      0.026
  52   14   53   54    179.974
  58   15   56   54      0.026
  58   15   56  121    179.974
  56   15   58   57      0.026
  56   15   58  123    179.974
  11   16   17    1      0.026
  11   16   17   19    179.974
  11   16   17   25    180.000
  18   16   17    1    179.974
  18   16   17   19      0.026
  18   16   17   25    180.000
  59   16   17    1      0.026
  59   16   17   19    179.974
  59   16   17   25    180.000
  11   16   18   22      0.026
  11   16   18   28    180.000
  11   16   18   60    179.974
  17   16   18   22    179.974
  17   16   18   28    180.000
  17   16   18   60      0.026
  59   16   18   22      0.026
  59   16   18   28    180.000
  59   16   18   60    179.974
   1   17   19    2      0.026
   1   17   19   29    179.974
   1   17   19   61      0.026
  16   17   19    2    179.974
  16   17   19   29      0.026
  16   17   19   61    179.974
  25   17   19    2      0.026
  25   17   19   29    179.974
  25   17   19   61      0.026
   1   17   25   66      0.026
   1   17   25   67    179.974
   1   17   25   68    179.974
  16   17   25   66    180.000
  16   17   25   67    180.000
  16   17   25   68    180.000
  19   17   25   66    179.974
  19   17   25   67      0.026
  19   17   25   68      0.026
  16   18   22    6      0.026
  16   18   22   21    179.974
  28   18   22    6    179.974
  28   18   22   21      0.026
  60   18   22    6    179.974
  60   18   22   21      0.026
  16   18   28   71    180.000
  16   18   28   72    180.000
  16   18   28   73    180.000
  22   18   28   71    179.974
  22   18   28   72    180.000
  22   18   28   73      0.026
  60   18   28   71      0.026
  60   18   28   72    180.000
  60   18   28   73    179.974
   2   19   29   40    179.974
   2   19   29   74      0.026
   2   19   29   75      0.026
  17   19   29   40      0.026
  17   19   29   74    179.974
  17   19   29   75    179.974
  61   19   29   40    179.974
  61   19   29   74      0.026
  61   19   29   75      0.026
   4   20   23   21      0.026
   4   20   23   63    179.974
   4   20   23   64    179.974
  24   20   23   21    179.974
  24   20   23   63      0.026
  24   20   23   64      0.026
  31   20   23   21      0.026
  31   20   23   63    179.974
  31   20   23   64    179.974
   4   20   24    3    179.974
   4   20   24   30      0.026
   4   20   24   65      0.026
  23   20   24    3      0.026
  23   20   24   30    179.974
  23   20   24   65    179.974
  31   20   24    3    179.974
  31   20   24   30      0.026
  31   20   24   65      0.026
   4   20   31   77    179.974
   4   20   31   78    179.974
   4   20   31   79      0.026
  23   20   31   77      0.026
  23   20   31   78      0.026
  23   20   31   79    179.974
  24   20   31   77    179.974
  24   20   31   78    179.974
  24   20   31   79      0.026
  23   21   22    6    179.974
  23   21   22   18      0.026
  33   21   22    6      0.026
  33   21   22   18    179.974
  62   21   22    6      0.026
  62   21   22   18    179.974
  22   21   23   20      0.026
  22   21   23   63    179.974
  22   21   23   64    179.974
  33   21   23   20    179.974
  33   21   23   63      0.026
  33   21   23   64      0.026
  62   21   23   20    179.974
  62   21   23   63      0.026
  62   21   23   64      0.026
  22   21   33   81    179.974
  22   21   33   82    179.974
  22   21   33   83      0.026
  23   21   33   81      0.026
  23   21   33   82      0.026
  23   21   33   83    179.974
  62   21   33   81    179.974
  62   21   33   82    179.974
  62   21   33   83      0.026
   3   24   30   37    179.974
   3   24   30   42      0.026
   3   24   30   76      0.026
  20   24   30   37      0.026
  20   24   30   42    179.974
  20   24   30   76    179.974
  65   24   30   37    179.974
  65   24   30   42      0.026
  65   24   30   76      0.026
  11   27   34   44    179.974
  11   27   34   84      0.026
  11   27   34   85      0.026
  69   27   34   44      0.026
  69   27   34   84    179.974
  69   27   34   85    179.974
  70   27   34   44      0.026
  70   27   34   84    179.974
  70   27   34   85    179.974
  19   29   40   91    179.974
  19   29   40   92    179.974
  19   29   40   93      0.026
  74   29   40   91      0.026
  74   29   40   92      0.026
  74   29   40   93    179.974
  75   29   40   91      0.026
  75   29   40   92      0.026
  75   29   40   93    179.974
  24   30   37    9      0.026
  24   30   37   38    179.974
  42   30   37    9    179.974
  42   30   37   38      0.026
  76   30   37    9    180.000
  76   30   37   38    180.000
  24   30   42   94    179.974
  24   30   42   95      0.026
  24   30   42   96      0.026
  37   30   42   94      0.026
  37   30   42   95    179.974
  37   30   42   96    179.974
  76   30   42   94    179.974
  76   30   42   95      0.026
  76   30   42   96      0.026
   3   32   35    8      0.026
   3   32   35   36    179.974
   3   32   35   86      0.026
   5   32   35    8    179.974
   5   32   35   36      0.026
   5   32   35   86    179.974
  80   32   35    8      0.026
  80   32   35   36    179.974
  80   32   35   86      0.026
  27   34   44   48    179.974
  27   34   44   98      0.026
  27   34   44   99      0.026
  84   34   44   48      0.026
  84   34   44   98    179.974
  84   34   44   99    179.974
  85   34   44   48      0.026
  85   34   44   98    179.974
  85   34   44   99    179.974
   8   35   36   12      0.026
   8   35   36   39    179.974
   8   35   36   87      0.026
  32   35   36   12    179.974
  32   35   36   39      0.026
  32   35   36   87    179.974
  86   35   36   12      0.026
  86   35   36   39    179.974
  86   35   36   87      0.026
  12   36   39   43    179.974
  12   36   39   89      0.026
  12   36   39   90      0.026
  35   36   39   43      0.026
  35   36   39   89    179.974
  35   36   39   90    179.974
  87   36   39   43    179.974
  87   36   39   89      0.026
  87   36   39   90      0.026
   9   37   38   41      0.026
   9   37   38   45    179.974
   9   37   38   88      0.026
  30   37   38   41    179.974
  30   37   38   45      0.026
  30   37   38   88    179.974
  37   38   41    2      0.026
  37   38   41   10    179.974
  45   38   41    2    179.974
  45   38   41   10      0.026
  88   38   41    2    179.974
  88   38   41   10      0.026
  37   38   45  100    179.974
  37   38   45  101    179.974
  37   38   45  102      0.026
  41   38   45  100      0.026
  41   38   45  101      0.026
  41   38   45  102    179.974
  88   38   45  100      0.026
  88   38   45  101      0.026
  88   38   45  102    179.974
  36   39   43    5      0.026
  36   39   43   47    179.974
  36   39   43   97    180.000
  89   39   43    5    179.974
  89   39   43   47      0.026
  89   39   43   97    180.000
  90   39   43    5    179.974
  90   39   43   47      0.026
  90   39   43   97    180.000
   5   43   47  106      0.026
   5   43   47  107    179.974
   5   43   47  108    179.974
  39   43   47  106    179.974
  39   43   47  107      0.026
  39   43   47  108      0.026
  97   43   47  106      0.026
  97   43   47  107    179.974
  97   43   47  108    179.974
  34   44   48   13    179.974
  34   44   48  109      0.026
  34   44   48  110      0.026
  98   44   48   13      0.026
  98   44   48  109    179.974
  98   44   48  110    179.974
  99   44   48   13      0.026
  99   44   48  109    179.974
  99   44   48  110    179.974
  13   51   53   14      0.026
  13   51   53   54    179.974
 118   51   53   14    179.974
 118   51   53   54      0.026
  14   53   54   55    179.974
  14   53   54   56      0.026
  51   53   54   55      0.026
  51   53   54   56    179.974
  53   54   55   57    179.974
  53   54   55  120      0.026
  56   54   55   57      0.026
  56   54   55  120    179.974
  53   54   56   15    179.974
  53   54   56  121      0.026
  55   54   56   15      0.026
  55   54   56  121    179.974
  54   55   57   58      0.026
  54   55   57  122    179.974
 120   55   57   58    179.974
 120   55   57  122      0.026
  55   57   58   15      0.026
  55   57   58  123    179.974
 122   57   58   15    179.974
 122   57   58  123      0.026


CHIRAL ATOMS
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026
 122   57   58  123      0.026